Gisbert Schneider

Gisbert Schneider's AcademicInfluence.com Rankings

Gisbert Schneider

Chemistry

#1892

World Rank

#2709

Historical Rank

Organic Chemistry

#253

World Rank

#311

Historical Rank

chemistry Degrees

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Chemistry

Gisbert Schneider's Degrees

PhD Chemistry University of Bonn

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Gisbert Schneider's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Designing antimicrobial peptides: form follows function (2011) (1440)
Computer-based de novo design of drug-like molecules (2005) (739)
Counting on natural products for drug design. (2016) (603)
Counting on natural products for drug design. (2016) (603)
Comparison of Support Vector Machine and Artificial Neural Network Systems for Drug/Nondrug Classification (2003) (521)
Deep Learning in Drug Discovery (2016) (479)
Virtual screening: an endless staircase? (2010) (461)
Automating drug discovery (2017) (367)
Virtual screening and fast automated docking methods. (2002) (341)
Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery. (2019) (340)
Predicting drug metabolism: experiment and/or computation? (2015) (305)
PocketPicker: analysis of ligand binding-sites with shape descriptors (2007) (301)
Support vector machine applications in bioinformatics. (2003) (300)
Generative Recurrent Networks for De Novo Drug Design (2017) (295)
Optimized Particle Swarm Optimization (OPSO) and its application to artificial neural network training (2006) (295)
Generative Recurrent Networks for De Novo Drug Design (2017) (295)
Rethinking drug design in the artificial intelligence era (2019) (282)
Rethinking drug design in the artificial intelligence era (2019) (282)
Drug discovery with explainable artificial intelligence (2020) (274)
Scaffold architecture and pharmacophoric properties of natural products and trade drugs: application in the design of natural product-based combinatorial libraries. (2001) (248)
Helicobacter pylori HtrA is a new secreted virulence factor that cleaves E‐cadherin to disrupt intercellular adhesion (2010) (245)
Development of a virtual screening method for identification of "frequent hitters" in compound libraries. (2002) (231)
Development of a virtual screening method for identification of "frequent hitters" in compound libraries. (2002) (231)
De Novo Design of Bioactive Small Molecules by Artificial Intelligence (2018) (207)
Counting on Natural Products for Drug Design (2016) (206)
Counting on Natural Products for Drug Design (2016) (206)
De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks (2000) (202)
De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks (2000) (202)
Artificial neural networks for computer-based molecular design. (1998) (199)
DOGS: Reaction-Driven de novo Design of Bioactive Compounds (2012) (179)
Scaffold diversity of natural products: inspiration for combinatorial library design. (2008) (176)
Virtual Screening for Bioactive Molecules (2000) (171)
Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus (2014) (167)
Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus (2014) (167)
Distinct Roles of Secreted HtrA Proteases from Gram-negative Pathogens in Cleaving the Junctional Protein and Tumor Suppressor E-cadherin* (2012) (145)
An Unusual ERAD-Like Complex Is Targeted to the Apicoplast of Plasmodium falciparum (2009) (142)
A Virtual Screening Method for Prediction of the hERG Potassium Channel Liability of Compound Libraries (2002) (141)
Dual-display of small molecules enables the discovery of ligand pairs and facilitates affinity maturation. (2015) (141)
De novo drug design. (2010) (136)
Active-learning strategies in computer-assisted drug discovery. (2015) (131)
Properties and prediction of mitochondrial transit peptides from Plasmodium falciparum. (2003) (131)
The rational design of amino acid sequences by artificial neural networks and simulated molecular evolution: de novo design of an idealized leader peptidase cleavage site. (1994) (128)
Protein-ligand interactions from molecular recognition to drug design (2003) (125)
Collection of bioactive reference compounds for focused library design (2003) (122)
Recurrent Neural Network Model for Constructive Peptide Design (2018) (122)
Collection of bioactive reference compounds for focused library design (2003) (122)
Properties and Architecture of Drugs and Natural Products Revisited (2007) (120)
Prediction of Type III Secretion Signals in Genomes of Gram-Negative Bacteria (2009) (120)
Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for ‘Orphan’ Molecules (2013) (117)
Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for ‘Orphan’ Molecules (2013) (117)
Scaffold‐Hopping: How Far Can You Jump? (2006) (116)
Scaffold‐Hopping: How Far Can You Jump? (2006) (116)
Advances in the prediction of protein targeting signals (2004) (111)
Revealing the macromolecular targets of complex natural products. (2014) (104)
Revealing the macromolecular targets of complex natural products. (2014) (104)
De Novo Design at the Edge of Chaos. (2016) (102)
De Novo Design at the Edge of Chaos. (2016) (102)
Flux (1): A Virtual Synthesis Scheme for Fragment-Based de Novo Design (2006) (101)
Self-organizing maps in drug discovery: compound library design, scaffold-hopping, repurposing. (2009) (98)
Self-organizing maps in drug discovery: compound library design, scaffold-hopping, repurposing. (2009) (98)
Identification and functional analysis of cyclooxygenase-1 as a molecular target of boswellic acids. (2008) (96)
Processing and classification of chemical data inspired by insect olfaction (2007) (90)
Comparison of correlation vector methods for ligand-based similarity searching (2003) (89)
A Collection of Robust Organic Synthesis Reactions for In Silico Molecule Design (2011) (89)
Comparison of correlation vector methods for ligand-based similarity searching (2003) (89)
Scaffold‐Hopping Potential of Ligand‐Based Similarity Concepts (2006) (88)
Discovery of small-molecule interleukin-2 inhibitors from a DNA-encoded chemical library. (2012) (86)
Enabling future drug discovery by de novo design (2011) (82)
Generative molecular design in low data regimes (2020) (80)
Accessing new chemical entities through microfluidic systems. (2014) (79)
Accessing new chemical entities through microfluidic systems. (2014) (79)
modlAMP: Python for antimicrobial peptides (2017) (78)
Voyages to the (un)known: adaptive design of bioactive compounds. (2009) (78)
Pseudoreceptor models in drug design: bridging ligand- and receptor-based virtual screening (2008) (78)
Voyages to the (un)known: adaptive design of bioactive compounds. (2009) (78)
Automated De Novo Drug Design: Are We Nearly There Yet? (2019) (77)
Prediction of Extracellular Proteases of the Human Pathogen Helicobacter pylori Reveals Proteolytic Activity of the Hp1018/19 Protein HtrA (2008) (76)
Geometric deep learning on molecular representations (2021) (74)
Species-specific Inhibition of APOBEC3C by the Prototype Foamy Virus Protein Bet* (2009) (73)
Multi-objective molecular de novo design by adaptive fragment prioritization. (2014) (72)
Multi-objective molecular de novo design by adaptive fragment prioritization. (2014) (72)
Privileged Structures Revisited (2017) (71)
Privileged Structures Revisited (2017) (71)
The molecular mechanism of the inhibition by licofelone of the biosynthesis of 5‐lipoxygenase products (2007) (71)
Identification of Human Cathepsin G As a Functional Target of Boswellic Acids from the Anti-Inflammatory Remedy Frankincense1 (2009) (71)
Kernel Approach to Molecular Similarity Based on Iterative Graph Similarity (2007) (71)
Artificial intelligence in drug discovery: recent advances and future perspectives (2021) (69)
Tuning artificial intelligence on the de novo design of natural-product-inspired retinoid X receptor modulators (2018) (67)
Active learning for computational chemogenomics. (2017) (67)
Bidirectional Molecule Generation with Recurrent Neural Networks (2020) (67)
Active learning for computational chemogenomics. (2017) (67)
Local structural motifs of protein backbones are classified by self-organizing neural networks. (1996) (67)
2,4-Diaminopyrimidines as histamine H4 receptor ligands--Scaffold optimization and pharmacological characterization. (2009) (65)
Feature‐extraction from endopeptidase cleavage sites in mitochondrial targeting peptides (1998) (64)
Identification of E-cadherin signature motifs functioning as cleavage sites for Helicobacter pylori HtrA (2016) (63)
Phenotype-based high-content chemical library screening identifies statins as inhibitors of in vivo lymphangiogenesis (2012) (63)
Peptide design by artificial neural networks and computer-based evolutionary search. (1998) (62)
Context-based identification of protein-protein interfaces and "hot-spot" residues. (2011) (62)
Feature-extraction from endopeptidase cleavage sites in mitochondrial targeting peptides. (1998) (62)
A critical overview of computational approaches employed for COVID-19 drug discovery (2021) (61)
Concept of Combinatorial De Novo Design of Drug‐like Molecules by Particle Swarm Optimization (2008) (61)
Common non-epigenetic drugs as epigenetic modulators. (2013) (60)
Common non-epigenetic drugs as epigenetic modulators. (2013) (60)
Combining on-chip synthesis of a focused combinatorial library with computational target prediction reveals imidazopyridine GPCR ligands. (2014) (60)
Combining on-chip synthesis of a focused combinatorial library with computational target prediction reveals imidazopyridine GPCR ligands. (2014) (60)
Hyperforin is a novel type of 5-lipoxygenase inhibitor with high efficacy in vivo (2009) (60)
Identification of natural-product-derived inhibitors of 5-lipoxygenase activity by ligand-based virtual screening. (2007) (59)
Identification of natural-product-derived inhibitors of 5-lipoxygenase activity by ligand-based virtual screening. (2007) (59)
Extraction and visualization of potential pharmacophore points using support vector machines: application to ligand-based virtual screening for COX-2 inhibitors. (2005) (59)
Prediction of Hepatic Metabolic Clearance (2001) (59)
Aminothiazole-featured pirinixic acid derivatives as dual 5-lipoxygenase and microsomal prostaglandin E2 synthase-1 inhibitors with improved potency and efficiency in vivo. (2013) (59)
Extraction and visualization of potential pharmacophore points using support vector machines: application to ligand-based virtual screening for COX-2 inhibitors. (2005) (59)
Designing Anticancer Peptides by Constructive Machine Learning (2018) (58)
Mapping of protein surface cavities and prediction of enzyme class by a self-organizing neural network. (2000) (57)
Ligand-based combinatorial design of selective purinergic receptor (A2A) antagonists using self-organizing maps. (2003) (57)
Nonlinear dimensionality reduction and mapping of compound libraries for drug discovery. (2012) (57)
Designing antimicrobial peptides: form follows function (2012) (57)
Trends in virtual combinatorial library design. (2002) (56)
Predicting olfactory receptor neuron responses from odorant structure (2007) (55)
Characterisation of worldwide Helicobacter pylori strains reveals genetic conservation and essentiality of serine protease HtrA (2015) (54)
Revealing the Macromolecular Targets of Fragment-Like Natural Products. (2015) (54)
Revealing the Macromolecular Targets of Fragment-Like Natural Products. (2015) (54)
Predicting Compound Selectivity by Self‐Organizing Maps: Cross‐Activities of Metabotropic Glutamate Receptor Antagonists (2006) (54)
SVM-Based Feature Selection for Characterization of Focused Compound Collections (2004) (54)
SmiLib v2.0: A Java‐Based Tool for Rapid Combinatorial Library Enumeration (2007) (52)
Membranolytic anticancer peptides (2016) (52)
Inhibitors of Helicobacter pylori Protease HtrA Found by ‘Virtual Ligand’ Screening Combat Bacterial Invasion of Epithelia (2011) (52)
Form follows function: Shape analysis of protein cavities for receptor‐based drug design (2009) (52)
Inhibitors of Helicobacter pylori Protease HtrA Found by ‘Virtual Ligand’ Screening Combat Bacterial Invasion of Epithelia (2011) (52)
Glossary of Terms Used in Combinatorial Chemistry (1999) (52)
Flux (2): Comparison of Molecular Mutation and Crossover Operators for Ligand-Based de Novo Design (2007) (52)
Neural networks are useful tools for drug design (2000) (51)
Scaffold Hopping by “Fuzzy” Pharmacophores and its Application to RNA Targets (2007) (49)
Scaffold Hopping by “Fuzzy” Pharmacophores and its Application to RNA Targets (2007) (49)
Impact of Conformational Flexibility on Three-Dimensional Similarity Searching Using Correlation Vectors (2006) (48)
Mind and machine in drug design (2019) (48)
From Machine Learning to Natural Product Derivatives that Selectively Activate Transcription Factor PPARγ (2010) (47)
Model structure of APOBEC3C reveals a binding pocket modulating ribonucleic acid interaction required for encapsidation (2009) (46)
A neural network model for the prediction of membrane‐spanning amino acid sequences (1994) (46)
Structure-activity relationship of nonacidic quinazolinone inhibitors of human microsomal prostaglandin synthase 1 (mPGES 1). (2012) (45)
Advancing drug discovery via GPU-based deep learning (2018) (44)
Automated de novo molecular design by hybrid machine intelligence and rule-driven chemical synthesis (2019) (44)
Analysis and prediction of mitochondrial targeting peptides. (2001) (43)
A Hierarchical Clustering Approach for Large Compound Libraries (2005) (43)
Extending the structure-activity relationship of anthranilic acid derivatives as farnesoid X receptor modulators: development of a highly potent partial farnesoid X receptor agonist. (2014) (43)
Molecular design . Concepts and applications (2009) (42)
Graph Kernels for Molecular Similarity (2010) (42)
Native Electrospray Ionization Mass Spectrometry Reveals Multiple Facets of Aptamer-Ligand Interactions: From Mechanism to Binding Constants. (2018) (42)
Coactosin-like protein functions as a stabilizing chaperone for 5-lipoxygenase: role of tryptophan 102. (2009) (42)
Native Electrospray Ionization Mass Spectrometry Reveals Multiple Facets of Aptamer-Ligand Interactions: From Mechanism to Binding Constants. (2018) (42)
Fuzzy pharmacophore models from molecular alignments for correlation-vector-based virtual screening. (2004) (42)
Neighborhood-preserving visualization of adaptive structure-activity landscapes: application to drug discovery. (2011) (41)
Neighborhood-preserving visualization of adaptive structure-activity landscapes: application to drug discovery. (2011) (41)
Adhesion, Invasion, and Agglutination Mediated by Two Trimeric Autotransporters in the Human Uropathogen Proteus mirabilis (2010) (41)
A fast virtual screening filter for cytochrome P450 3A4 inhibition liability of compound libraries (2002) (41)
Hybrid Network Model for “Deep Learning” of Chemical Data: Application to Antimicrobial Peptides (2017) (40)
The State of the Art of Chemical Biology (2009) (40)
Hybrid Network Model for “Deep Learning” of Chemical Data: Application to Antimicrobial Peptides (2017) (40)
Multi-objective active machine learning rapidly improves structure–activity models and reveals new protein–protein interaction inhibitors† †Electronic supplementary information (ESI) available: Details about computational comparisons and all screening results. See DOI: 10.1039/c5sc04272k (2016) (39)
Dimerization of human 5-lipoxygenase (2011) (39)
Homology Model Adjustment and Ligand Screening with a Pseudoreceptor of the Human Histamine H4 Receptor (2009) (39)
New Inhibitors of the Tat–TAR RNA Interaction Found with a “Fuzzy” Pharmacophore Model (2005) (39)
Architecture, function and prediction of long signal peptides (2009) (39)
Immunosuppressive small molecule discovered by structure-based virtual screening for inhibitors of protein-protein interactions. (2012) (39)
Immunosuppressive small molecule discovered by structure-based virtual screening for inhibitors of protein-protein interactions. (2012) (39)
Multi-objective active machine learning rapidly improves structure–activity models and reveals new protein–protein interaction inhibitors† †Electronic supplementary information (ESI) available: Details about computational comparisons and all screening results. See DOI: 10.1039/c5sc04272k (2016) (39)
Multidimensional de novo design reveals 5-HT2B receptor-selective ligands. (2015) (39)
Binding to Large Enzyme Pockets: Small‐Molecule Inhibitors of Trypanothione Reductase (2014) (38)
Combining generative artificial intelligence and on-chip synthesis for de novo drug design (2020) (38)
Probing the Bioactivity-Relevant Chemical Space of Robust Reactions and Common Molecular Building Blocks (2012) (38)
Structural properties of so-called NSAID-phospholipid-complexes. (2011) (38)
Fragment-Based De Novo Design Reveals a Small-Molecule Inhibitor of Helicobacter Pylori HtrA. (2015) (37)
A Computational Method for Unveiling the Target Promiscuity of Pharmacologically Active Compounds. (2017) (37)
A Computational Method for Unveiling the Target Promiscuity of Pharmacologically Active Compounds. (2017) (37)
Bacterial serine protease HtrA as a promising new target for antimicrobial therapy? (2017) (36)
Identification and Validation of a Potent Type II Inhibitor of Inactive Polo‐like Kinase 1 (2009) (36)
Benzodioxoles: novel cannabinoid-1 receptor inverse agonists for the treatment of obesity. (2008) (36)
Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity (2018) (36)
From Complex Natural Products to Simple Synthetic Mimetics by Computational De Novo Design. (2016) (35)
Virtual Screening for Selective Allosteric mGluR1 Antagonists and Structure–Activity Relationship Investigations for Coumarine Derivatives (2007) (35)
Scaffold‐Hopping Cascade Yields Potent Inhibitors of 5‐Lipoxygenase (2008) (35)
Scaffold‐Hopping Cascade Yields Potent Inhibitors of 5‐Lipoxygenase (2008) (35)
From Complex Natural Products to Simple Synthetic Mimetics by Computational De Novo Design. (2016) (35)
Reaction-driven de novo design, synthesis and testing of potential type II kinase inhibitors. (2011) (34)
Machine Learning Estimates of Natural Product Conformational Energies (2014) (34)
Reaction-driven de novo design, synthesis and testing of potential type II kinase inhibitors. (2011) (34)
Peptide design in machina: development of artificial mitochondrial protein precursor cleavage sites by simulated molecular evolution. (1995) (33)
Structure‐Based Pharmacophore Screening for Natural‐Product‐Derived PPARγ Agonists (2009) (32)
Biological impact of freezing Plk1 in its inactive conformation in cancer cells (2010) (32)
Scrutinizing MHC-I Binding Peptides and Their Limits of Variation (2013) (32)
De novo design - hop(p)ing against hope. (2013) (32)
Handbook of Chemoinformatics. From Data to Knowledge. Vols. 1–4. Edited by Johann Gasteiger. (2004) (32)
Virtual Screening for Bioactive Molecules: Böhm/Virtual (2008) (32)
Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment (2020) (32)
Shapelets: Possibilities and limitations of shape‐based virtual screening (2008) (31)
Scaffold-hopping potential of fragment-based de novo design: the chances and limits of variation. (2009) (31)
Discovery and biological evaluation of a novel class of dual microsomal prostaglandin E2 synthase-1/5-lipoxygenase inhibitors based on 2-[(4,6-diphenethoxypyrimidin-2-yl)thio]hexanoic acid. (2011) (31)
Nonacidic inhibitors of human microsomal prostaglandin synthase 1 (mPGES 1) identified by a multistep virtual screening protocol. (2010) (31)
In silico design and optimization of selective membranolytic anticancer peptides (2019) (31)
Peptide design aided by neural networks: biological activity of artificial signal peptidase I cleavage sites. (1998) (30)
Improved Anaerobic Use of Arginine by Saccharomyces cerevisiae (2003) (30)
Self-organizing molecular fingerprints: a ligand-based view on drug-like chemical space and off-target prediction. (2009) (30)
Deorphaning pyrrolopyrazines as potent multi-target antimalarial agents. (2014) (30)
De novo design of anticancer peptides by ensemble artificial neural networks (2019) (30)
Caspase-mediated degradation of human 5-lipoxygenase in B lymphocytic cells. (2005) (30)
Deorphaning pyrrolopyrazines as potent multi-target antimalarial agents. (2014) (30)
Self-organizing molecular fingerprints: a ligand-based view on drug-like chemical space and off-target prediction. (2009) (30)
Prediction of Drug-Like Properties (2013) (30)
Adaptive systems in drug design (2002) (30)
Multidimensional Design of Anticancer Peptides. (2015) (29)
SMILIB: Rapid Assembly of Combinatorial Libraries in SMILES Notation (2003) (29)
A class of 5-benzylidene-2-phenylthiazolinones with high potency as direct 5-lipoxygenase inhibitors. (2011) (29)
Multidimensional Design of Anticancer Peptides. (2015) (29)
Computer-Assisted Discovery of Retinoid X Receptor Modulating Natural Products and Isofunctional Mimetics. (2018) (29)
Spotting and designing promiscuous ligands for drug discovery. (2016) (29)
Spotting and designing promiscuous ligands for drug discovery. (2016) (29)
Molecular Query Language (MQL)A Context-Free Grammar for Substructure Matching (2007) (29)
Targeting Dynamic Pockets of HIV-1 Protease by Structure-Based Computational Screening for Allosteric Inhibitors (2014) (28)
Artificial neural networks and simulated molecular evolution are potential tools for sequence-oriented protein design (1994) (28)
From Molecular Shape to Potent Bioactive Agents II: Fragment‐Based de novo Design (2009) (28)
Status of HTS Data Mining Approaches (2004) (28)
Development of artificial neural filters for pattern recognition in protein sequences (1993) (28)
From Virtual to Real Screening for D3 Dopamine Receptor Ligands (2005) (28)
Bioassays to Monitor Taspase1 Function for the Identification of Pharmacogenetic Inhibitors (2011) (28)
Targeting Dynamic Pockets of HIV-1 Protease by Structure-Based Computational Screening for Allosteric Inhibitors (2014) (28)
Elucidation of the structure and intermolecular interactions of a reversible cyclic-peptide inhibitor of the proteasome by NMR spectroscopy and molecular modeling. (2010) (28)
Anthranilic acid derivatives as novel ligands for farnesoid X receptor (FXR). (2014) (28)
From Molecular Shape to Potent Bioactive Agents II: Fragment‐Based de novo Design (2009) (28)
Concepts and applications of "natural computing" techniques in de novo drug and peptide design. (2010) (28)
Identification of novel cannabinoid receptor ligands via evolutionary de novo design and rapid parallel synthesis (2004) (27)
Synergism of virtual screening and medicinal chemistry: identification and optimization of allosteric antagonists of metabotropic glutamate receptor 1. (2009) (27)
Self-organizing fuzzy graphs for structure-based comparison of protein pockets. (2010) (27)
Comparative virtual screening and novelty detection for NMDA-GlycineB antagonists (2009) (26)
Deorphaning the Macromolecular Targets of the Natural Anticancer Compound Doliculide. (2016) (26)
Identification of UV-protective Activators of Nuclear Factor Erythroid-derived 2-Related Factor 2 (Nrf2) by Combining a Chemical Library Screen with Computer-based Virtual Screening* (2012) (26)
Deorphaning the Macromolecular Targets of the Natural Anticancer Compound Doliculide. (2016) (26)
Generative Models for Artificially‐intelligent Molecular Design (2018) (26)
De Novo Fragment Design for Drug Discovery and Chemical Biology. (2015) (26)
De Novo Fragment Design for Drug Discovery and Chemical Biology. (2015) (26)
The Plasmodium Export Element Revisited (2008) (26)
Molecular characterization of EP6--a novel imidazo[1,2-a]pyridine based direct 5-lipoxygenase inhibitor. (2012) (26)
Macromolecular target prediction by self-organizing feature maps (2017) (25)
In Silico Target Prediction for Small Molecules. (2018) (25)
Architectural Repertoire of Ligand‐Binding Pockets on Protein Surfaces (2010) (25)
From Molecular Shape to Potent Bioactive Agents I: Bioisosteric Replacement of Molecular Fragments (2009) (25)
Macromolecular target prediction by self-organizing feature maps (2017) (25)
Exploring the chemical space of gamma-secretase modulators. (2010) (24)
Calcium binding protects E-cadherin from cleavage by Helicobacter pylori HtrA (2016) (24)
New Allosteric Modulators of Metabotropic Glutamate Receptor 5 (mGluR5) Found by Ligand‐Based Virtual Screening (2005) (24)
Prediction of turn types in protein structure by machine‐learning classifiers (2009) (24)
SOMMER: self-organising maps for education and research (2006) (24)
MK-886, an inhibitor of the 5-lipoxygenase-activating protein, inhibits cyclooxygenase-1 activity and suppresses platelet aggregation. (2009) (24)
Exploring the chemical space of gamma-secretase modulators. (2010) (24)
New Allosteric Modulators of Metabotropic Glutamate Receptor 5 (mGluR5) Found by Ligand‐Based Virtual Screening (2005) (24)
Computer-assisted quantification of motile and invasive capabilities of cancer cells (2015) (24)
The concept of template-based de novo design from drug-derived molecular fragments and its application to TAR RNA (2008) (23)
Site of Metabolism Prediction Based on ab initio Derived Atom Representations (2017) (23)
Domain Organization of Long Signal Peptides of Single-Pass Integral Membrane Proteins Reveals Multiple Functional Capacity (2008) (23)
De novo Molecular Design: Schneider/De novo Molecular Design (2013) (23)
Drugs by numbers: reaction-driven de novo design of potent and selective anticancer leads. (2013) (23)
Evaluation of Distance Metrics for Ligand‐Based Similarity Searching (2004) (23)
Drugs by numbers: reaction-driven de novo design of potent and selective anticancer leads. (2013) (23)
Inhibiting Helicobacter pylori HtrA protease by addressing a computationally predicted allosteric ligand binding site. (2014) (23)
'Fuzziness' in pharmacophore-based virtual screening and de novo design. (2010) (23)
'Fuzziness' in pharmacophore-based virtual screening and de novo design. (2010) (23)
Future De Novo Drug Design (2014) (23)
Distance phenomena in high‐dimensional chemical descriptor spaces: Consequences for similarity‐based approaches (2009) (22)
Chemography of Natural Product Space (2015) (22)
Rational Design of Membrane-Pore-Forming Peptides. (2017) (22)
Robust molecular representations for modelling and design derived from atomic partial charges. (2016) (22)
PhAST: pharmacophore alignment search tool (2009) (22)
New use of an old drug: inhibition of breast cancer stem cells by benztropine mesylate (2016) (22)
Quinolin-4(1H)-imines are potent antiplasmodial drugs targeting the liver stage of malaria. (2013) (22)
Distance phenomena in high‐dimensional chemical descriptor spaces: Consequences for similarity‐based approaches (2009) (22)
Rational Design of Membrane-Pore-Forming Peptides. (2017) (22)
Comparison of Three Holographic Fingerprint Descriptors and their Binary Counterparts (2005) (22)
Chemography of Natural Product Space (2015) (22)
Characterisation of anticancer peptides at the single-cell level. (2017) (22)
Beam Search for Automated Design and Scoring of Novel ROR Ligands with Machine Intelligence (2021) (22)
Steering target selectivity and potency by fragment-based de novo drug design. (2013) (21)
Navigation in Chemical Space: Ligand‐Based Design of Focused Compound Libraries (2005) (21)
Navigation in Chemical Space: Ligand‐Based Design of Focused Compound Libraries (2005) (21)
Analysis of cleavage-site patterns in protein precursor sequences with a perceptron-type neural network. (1993) (21)
Design of Natural‐Product‐Inspired Multitarget Ligands by Machine Learning (2019) (20)
Scaffold-Hopping: How Far Can You Jump (2007) (20)
De novo design and optimization of Aurora A kinase inhibitors (2013) (20)
Scaffold-Hopping: How Far Can You Jump (2007) (20)
Searching for drug scaffolds with 3D pharmacophores and neural network ensembles. (2007) (20)
Scaffold-Hopping from Synthetic Drugs by Holistic Molecular Representation (2018) (20)
Impact of descriptor vector scaling on the classification of drugs and nondrugs with artificial neural networks (2004) (19)
De-orphaning the marine natural product (±)-marinopyrrole A by computational target prediction and biochemical validation. (2017) (19)
Multi-space classification for predicting GPCR-ligands (2005) (19)
A pseudo-ligand approach to virtual screening. (2006) (19)
De-orphaning the marine natural product (±)-marinopyrrole A by computational target prediction and biochemical validation. (2017) (19)
A Virtual Screening Filter for Identification of Cytochrome P450 2C9 (CYP2C9) Inhibitors (2007) (18)
MetScore: Site of Metabolism Prediction Beyond Cytochrome P450 Enzymes (2018) (18)
QMugs, quantum mechanical properties of drug-like molecules (2021) (18)
Identification of Hits and Lead Structure Candidates with Limited Resources by Adaptive Optimization (2008) (18)
Design of MHC I stabilizing peptides by agent-based exploration of sequence space. (2007) (18)
Reaction-MQL: Line Notation for Functional Transformation (2009) (18)
Matrix‐based Molecular Descriptors for Prospective Virtual Compound Screening (2017) (17)
Simulated Molecular Evolution for Anticancer Peptide Design. (2019) (17)
NIPALSTREE: A New Hierarchical Clustering Approach for Large Compound Libraries and Its Application to Virtual Screening (2006) (17)
Matrix‐based Molecular Descriptors for Prospective Virtual Compound Screening (2017) (17)
Synthesis and pharmacological characterization of benzenesulfonamides as dual species inhibitors of human and murine mPGES-1. (2013) (17)
Discovery of a Novel Inhibitor of the Hedgehog Signaling Pathway through Cell-based Compound Discovery and Target Prediction. (2017) (16)
Alignment‐Free Pharmacophore Patterns – A Correlation‐Vector Approach (2006) (16)
Structural insights on cholesterol endosynthesis: Binding of squalene and 2,3-oxidosqualene to supernatant protein factor. (2015) (16)
Structural insights on cholesterol endosynthesis: Binding of squalene and 2,3-oxidosqualene to supernatant protein factor. (2015) (16)
Virtual screening for compounds that mimic protein–protein interface epitopes (2012) (15)
Aryl Bis‐Sulfonamide Inhibitors of IspF from Arabidopsis thaliana and Plasmodium falciparum (2015) (15)
Impact of different software implementations on the performance of the Maxmin method for diverse subset selection (2004) (15)
Aryl Bis‐Sulfonamide Inhibitors of IspF from Arabidopsis thaliana and Plasmodium falciparum (2015) (15)
Optimization of a Pharmacophore‐based Correlation Vector Descriptor for Similarity Searching (2004) (15)
Molecular pharmacological profile of a novel thiazolinone‐based direct and selective 5‐lipoxygenase inhibitor (2012) (15)
Virtual screening for compounds that mimic protein–protein interface epitopes (2012) (15)
Sparse Neural Network Models of Antimicrobial Peptide‐Activity Relationships (2016) (15)
Protein‐protein docking by shape‐complementarity and property matching (2010) (15)
Virtual Screening for PPAR Modulators Using a Probabilistic Neural Network (2006) (15)
Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies (2019) (15)
Virtual Screening for PPAR Modulators Using a Probabilistic Neural Network (2006) (15)
Fragmentation of GW4064 led to a highly potent partial farnesoid X receptor agonist with improved drug-like properties. (2015) (15)
ChemSpaceShuttle: A tool for data mining in drug discovery by classification, projection, and 3D visualization (2003) (15)
Combinatorial chemistry by ant colony optimization. (2014) (14)
Evidence for direct squalene and 2,3-oxidosqualene binding by supernatant protein factor (2015) (14)
Evidence for direct squalene and 2,3-oxidosqualene binding by supernatant protein factor (2015) (14)
Total Synthesis of Ripostatin B and Structure-Activity Relationship Studies on Ripostatin Analogs. (2018) (14)
Mapping of proteinase active sites by projection of surface‐derived correlation vectors (1999) (14)
Combinatorial chemistry by ant colony optimization. (2014) (14)
Scaffold hopping from synthetic RXR modulators by virtual screening and de novo design. (2018) (13)
From Virtual Screening to Bioactive Compounds by Visualizing and Clustering of Chemical Space (2012) (13)
Designing the molecular future (2011) (13)
Signal analysis of protein targeting sequences (1993) (13)
Assay Related Target Similarity (ARTS) - Chemogenomics Approach for Quantitative Comparison of Biological Targets (2011) (13)
In Silico Characterization of Ligand Binding Modes in the Human Histamine H4 Receptor and their Impact on Receptor Activation (2010) (13)
Exhaustive proteome mining for functional MHC-I ligands. (2013) (13)
From Virtual Screening to Bioactive Compounds by Visualizing and Clustering of Chemical Space (2012) (13)
Combined Proteomic and In Silico Target Identification Reveal a Role for 5-Lipoxygenase in Developmental Signaling Pathways. (2018) (12)
Identification of pirinixic acid derivatives bearing a 2-aminothiazole moiety combines dual PPARα/γ activation and dual 5-LO/mPGES-1 inhibition. (2014) (12)
De novo Molecular Design with Generative Long Short-term Memory. (2019) (12)
Prediction of the Secondary Structure of Proteins from the Amino Acid Sequence with Artificial Neural Networks (1993) (12)
Local neighborhood behavior in a combinatorial library context (2011) (12)
High‐Throughput Screening and Virtual Screening: Entry Points to Drug Discovery (2000) (12)
Peptide-Membrane Interaction between Targeting and Lysis. (2017) (12)
Boswellic acids target the human immune system-modulating antimicrobial peptide LL-37. (2015) (12)
Peptide-Membrane Interaction between Targeting and Lysis. (2017) (12)
Learning from Nature: From a Marine Natural Product to Synthetic Cyclooxygenase‐1 Inhibitors by Automated De Novo Design (2021) (12)
Concepts in Protein Engineering and Design: An Introduction (1994) (12)
Automated Docking of Flexible Molecules Into Receptor Binding Sites by Ligand Self‐Organization In Situ (2010) (11)
A Hierarchical Clustering Approach for Large Compound Libraries. (2005) (11)
Erratum: Generative Recurrent Networks for De Novo Drug Design. (2018) (11)
GPCR Targeted Library Design: Novel Dopamine D3 Receptor Ligands (2007) (11)
De novo Molecular Design (2013) (11)
Erratum: Generative Recurrent Networks for De Novo Drug Design. (2018) (11)
De Novo Design: From Models to Molecules (2013) (11)
Novel Pirinixic Acids as PPARα Preferential Dual PPARα/γ Agonists (2009) (11)
Flashback Forward: Reaction-Driven De Novo Design of Bioactive Compounds (2013) (11)
Fractal Dimensions of Macromolecular Structures (2014) (11)
Synergism of Shrew‐1’s Signal Peptide and Transmembrane Segment Required for Plasma Membrane Localization (2008) (11)
Lipophilicity prediction of peptides and peptide derivatives by consensus machine learning. (2018) (11)
A novel FRET peptide assay reveals efficient Helicobacter pylori HtrA inhibition through zinc and copper binding (2020) (10)
Development of simple fitness landscapes for peptides by artificial neural filter systems (1995) (10)
Structure optimization of an artificial neural filter detecting membrane-spanning amino acid sequences. (1996) (10)
Filovirus Antiviral Activity of Cationic Amphiphilic Drugs Is Associated with Lipophilicity and Ability To Induce Phospholipidosis (2020) (10)
Target Profile Prediction and Practical Evaluation of a Biginelli-Type Dihydropyrimidine Compound Library (2011) (10)
Multistep virtual screening for rapid and efficient identification of non-nucleoside bacterial thymidine kinase inhibitors. (2010) (10)
Truxillic acid derivatives act as peroxisome proliferator-activated receptor gamma activators. (2010) (10)
Target Profile Prediction and Practical Evaluation of a Biginelli-Type Dihydropyrimidine Compound Library (2011) (10)
Potent Inhibitors of 5‐Lipoxygenase Identified using Pseudoreceptors (2011) (10)
Vanillin-derived antiproliferative compounds influence Plk1 activity. (2014) (10)
Fate of primary cells at the G1/S boundary after polo-like kinase 1 inhibition by SBE13 (2011) (9)
Gaussian Process Regression Models for the Prediction of Hydrogen Bond Acceptor Strengths (2018) (9)
Rational design of a pirinixic acid derivative that acts as subtype-selective PPARgamma modulator. (2010) (9)
Domain Organization of Long Autotransporter Signal Sequences (2009) (9)
Spherical Harmonics Coefficients for Ligand-Based Virtual Screening of Cyclooxygenase Inhibitors (2011) (9)
Unraveling the Activation Mechanism of Taspase1 which Controls the Oncogenic AF4–MLL Fusion Protein (2015) (9)
Spherical Harmonics Coefficients for Ligand-Based Virtual Screening of Cyclooxygenase Inhibitors (2011) (9)
Quantification of hydrolyzed peptides and proteins by amino acid fluorescence (2018) (9)
A neuro-fuzzy approach to virtual screening in molecular bioinformatics (2005) (9)
Missing Value Estimation for Compound‐Target Activity Data (2010) (9)
Binding Specificities of Nanobody•Membrane Protein Complexes Obtained from Chemical Cross-Linking and High-Mass MALDI Mass Spectrometry. (2018) (9)
De novo Drug Design – Ye olde Scoring Problem Revisited (2017) (9)
Protein Folding Simulation by Particle Swarm Optimization (2007) (9)
Pharmacophore alignment search tool: Influence of canonical atom labeling on similarity searching (2010) (9)
Front Cover: Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning (ChemistryOpen 1/2019) (2018) (8)
Piloting the Membranolytic Activities of Peptides with a Self‐organizing Map (2014) (8)
Editorial: Charting Chemical Space: Challenges and Opportunities for Artificial Intelligence and Machine Learning (2011) (8)
Piloting the Membranolytic Activities of Peptides with a Self‐organizing Map (2014) (8)
Adaptive combinatorial design of focused compound libraries. (2009) (8)
QSAR & Combinatorial Science (2005) (8)
Target Profile Prediction: Cross‐Activation of Peroxisome Proliferator‐Activated Receptor (PPAR) and Farnesoid X Receptor (FXR) (2010) (8)
Repurposing de novo designed entities reveals phosphodiesterase 3B and cathepsin L modulators. (2015) (8)
Synthetic Activators of Cell Migration Designed by Constructive Machine Learning (2019) (8)
Computational medicinal chemistry. (2011) (7)
Designing Multi‐target Compound Libraries with Gaussian Process Models (2016) (7)
Δ-Quantum machine-learning for medicinal chemistry (2021) (7)
Computational Resources for MHC Ligand Identification (2013) (7)
Designing Multi‐target Compound Libraries with Gaussian Process Models (2016) (7)
Distance phenomena in high-dimensional chemical descriptor spaces: consequences for similarity-based approaches (2009) (7)
Unveiling the target promiscuity of pharmacologically active compounds in silico (2017) (7)
Unveiling the target promiscuity of pharmacologically active compounds in silico (2017) (7)
Lead identification and optimization of diaminopyrimidines as histamine H4 receptor ligands (2010) (7)
Pharmacophore alignment search tool: Influence of scoring systems on text‐based similarity searching (2011) (6)
Interaction analysis of glycoengineered antibodies with CD16a: a native mass spectrometry approach (2020) (6)
Mapping Chemical Structures to Markush Structures Using SMIRKS (2011) (6)
Structure-Based Virtual Screening of FGFR Inhibitors (2012) (6)
Brain-like Processing and Classification of Chemical Data: An Approach Inspired by the Sense of Smell (2012) (6)
Polypharmacological Drug−target Inference for Chemogenomics (2018) (6)
In Silico Adoption of an Orphan Nuclear Receptor NR4A1 (2015) (6)
Shape Similarity by Fractal Dimensionality: An Application in the de novo Design of (−)‐Englerin A Mimetics (2020) (6)
Structure-based virtual screening of FGFR inhibitors: cross-decoys and induced-fit effect. (2007) (6)
NIPALSTREE: A New Hierarchical Clustering Approach for Large Compound Libraries and Its Application to Virtual Screening. (2007) (6)
Polypharmacological Drug−target Inference for Chemogenomics (2018) (6)
Coping with polypharmacology by computational medicinal chemistry. (2014) (5)
SQUIRRELnovo: de novo design of a PPARα agonist by bioisosteric replacement (2009) (5)
Perplexity-Based Molecule Ranking and Bias Estimation of Chemical Language Models (2021) (5)
Significance estimation for sequence-based chemical similarity searching (PhAST) and application to AuroraA kinase inhibitors. (2012) (5)
Discovery of γ-secretase modulators with a novel activity profile by text-based virtual screening. (2012) (5)
AMINO ACID SEQUENCE ANALYSIS AND DESIGN BY ARTIFICIAL NEURAL NETWORKS AND SIMULATED MOLECULAR EVOLUTION- AN EVALUATION - (1995) (5)
SQUIRRELnovo: de novo design of a PPARα agonist by bioisosteric replacement (2009) (5)
Virtual screening using local neuro-fuzzy rules (2004) (5)
High-mass MALDI-MS unravels ligand-mediated G protein–coupling selectivity to GPCRs (2021) (5)
Comparison of Support Vector Machine and Artificial Neural Network Systems for Drug/Nondrug Classification. (2004) (5)
MHC I Stabilizing Potential of Computer-Designed Octapeptides (2010) (5)
Virtual Screening and Design with Machine Intelligence Applied to Pim‐1 Kinase Inhibitors (2020) (5)
Integrating Virtual Screening Methods to the Quest for Novel Membrane Protein Ligands (2001) (5)
Coping with polypharmacology by computational medicinal chemistry. (2014) (5)
Virtual Screening and Design with Machine Intelligence Applied to Pim‐1 Kinase Inhibitors (2020) (5)
Structure-based drug design with geometric deep learning (2022) (4)
The quantum chemical search for novel materials and the issue of data processing: The InfoMol project (2016) (4)
Correction: Prediction of Type III Secretion Signals in Genomes of Gram-Negative Bacteria (2009) (4)
Long signal peptides of RGMa and DCBLD2 are dissectible into subdomains according to the NtraC model. (2011) (4)
‘ ‘ Promiscuous ’ ’ Ligands and Targets Provide Opportunities for Drug Design (2009) (4)
From theory to bench experiment by computer-assisted drug design. (2012) (4)
Molecular Scaffold Hopping via Holistic Molecular Representation. (2021) (4)
Discovery of a Novel Hedgehog Signaling Pathway Inhibitor by Cell-based Compound Discovery and Target Prediction (2017) (4)
Antidiabetic sulfonylureas modulate farnesoid X receptor activation and target gene transcription. (2010) (4)
Evolutionary optimization in multimodal search space (1996) (4)
Chapter 7:Fragment-based De Novo Design of Drug-like Molecules (2008) (4)
6. De novo Drug Design (2010) (4)
‘ ‘ Promiscuous ’ ’ Ligands and Targets Provide Opportunities for Drug Design (2009) (4)
Adaptive peptide design. (2014) (3)
Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence (2019) (3)
Identification of Synthetic Activators of Cancer Cell Migration by Hybrid Deep Learning (2020) (3)
Leveraging molecular structure and bioactivity with chemical language models for de novo drug design (2023) (3)
Bioisosteric Replacement of Molecular Scaffolds: From Natural Products to Synthetic Compounds (2008) (3)
Structural Insights Into The Interaction Of Botulinum Neurotoxin A With Its Neuronal Receptor SV2C. (2019) (3)
Attractors in Sequence Space: Peptide Morphing by Directed Simulated Evolution (2015) (3)
Pharmacophore Alignment Search Tool (PhAST): Significance Assessment of Chemical Similarity (2013) (3)
Scoring of de novo Designed Chemical Entities by Macromolecular Target Prediction (2017) (3)
Systems Approaches and Big Data in Molecular Informatics (2015) (3)
QSAR & Combinatorial Science Going Monthly in 2006 (2006) (3)
Analysis of Mitochondrial and Chloroplast Targeting Signals by Neural Network Systems (1997) (3)
Evolutionary Molecular Design in Virtual Fitness Landscapes (2000) (3)
Exploring the Structural Space of the Galectin‐1–Ligand Interaction (2017) (3)
From Hits to Leads: Challenges for the Next Phase of Machine Learning in Medicinal Chemistry (2011) (3)
Evolutionäres De‐novo‐Design bioaktiver Moleküle: ein Ansatz zum virtuellen Screening (2000) (3)
Identification of Synthetic Activators of Cancer Cell Migration by Hybrid Deep Learning (2020) (3)
Exploring the Structural Space of the Galectin‐1–Ligand Interaction (2017) (3)
Scoring of de novo Designed Chemical Entities by Macromolecular Target Prediction (2017) (3)
Molecular similarity for machine learning in drug development (2008) (3)
Engineering of a functional γ-tocopherol transfer protein (2020) (2)
Identification of novel off targets of baricitinib and tofacitinib by machine learning with a focus on thrombosis and viral infection (2022) (2)
This information is current as Anti-Inflammatory Remedy Frankincense theFunctional Target of Boswellic Acids from Identification of Human Cathepsin G As a (2009) (2)
Identification of novel off targets of baricitinib and tofacitinib by machine learning with a focus on thrombosis and viral infection (2022) (2)
Molecular Informatics Going “Fully Online” (2014) (2)
Handbook of Chemoinformatics. From Data to Knowledge. Bände 1–4. Herausgegeben von Johann Gasteiger. (2004) (2)
ctive machine learning rapidly improves structure – activity models and reveals new protein – protein interaction inhibitors † (2016) (2)
Translating from Proteins to Ribonucleic Acids for Ligand‐binding Site Detection (2022) (2)
Breaking the data barrier in computational medicinal chemistry. (2014) (2)
Big Data and Deep Learning: A New Age of Molecular Informatics? (2017) (2)
Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning (2018) (2)
PocketGraph: graph representation of binding site volumes (2009) (2)
Kernel learning for ligand-based virtual screening: discovery of a new PPARγ agonist (2010) (2)
Virtual Screening in Drug Discovery. Edited by Juan Alvarez and Brian Shoichet. (2006) (2)
Engineering of a functional γ-tocopherol transfer protein (2020) (2)
ctive machine learning rapidly improves structure – activity models and reveals new protein – protein interaction inhibitors † (2016) (2)
Optimizing Amino Acid Sequences by Simulated Molecular Evolution (1994) (2)
Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning (2018) (2)
Modeling Structure-Activity Relationships (2013) (2)
Scaffold-hopping from aminoglycosides to small synthetic inhibitors of bacterial protein biosynthesis using a pseudoreceptor model (2011) (2)
Perspectives from Medicinal Chemistry (2012) (2)
Mapping of proteinase active sites by projection of surface-derived correlation vectors (1999) (2)
Identification of Chemokine Ligands by Biochemical Fragmentation and Simulated Peptide Evolution. (2019) (2)
Fuzzy virtual ligands for virtual screening (2009) (1)
Corrigendum: Computer-assisted quantification of motile and invasive capabilities of cancer cells (2018) (1)
Representing Carbohydrates by Pseudoreceptor Models for Virtual Screening in Drug Discovery (2012) (1)
Chemoinformatics. Concepts, Methods, and Tools for Drug Discovery. Herausgegeben von Jürgen Bajorath. (2005) (1)
Editorial: From QSAR & Combinatorial Science to Molecular Informatics – Transition into the Future and Call for Papers (2009) (1)
Morphing of Amphipathic Helices to Explore the Activity and Selectivity of Membranolytic Antimicrobial Peptides (2020) (1)
Bioaffinity Screening with a Rapid and Sample-Efficient Autosampler for Native Electrospray Ionization Mass Spectrometry. (2021) (1)
PROFI: a tool for the analysis of protein sequence features using a simple artificial neural network (1993) (1)
Automated de novo molecular design by hybrid machine intelligence and rule-driven chemical synthesis (2019) (1)
Classification and Prediction of Tripeptides Inhibiting HIV-1 Tat/TAR-RNA Interaction Using a Self-Organizing Map (2007) (1)
Targeting flexibility: a structure-based computational study revealing allosteric HIV-1 protease inhibitors (2014) (1)
Machine Learning for Fast, Quantum Mechanics-Based Approximation of Drug Lipophilicity (2023) (1)
Generative molecular design in low data regimes (2020) (1)
QSAR & Combinatorial Science: Transition to the Future (2008) (1)
Accessing New Chemical Entities through Microfluidic (2014) (1)
Pharmacophore alignment search tool: Influence of the third dimension on text‐based similarity searching (2011) (1)
SIG-02. RATIONAL TARGETING OF PRO-INVASIVE FGFR SIGNALING IN MEDULLOBLASTOMA (2019) (1)
Targeting flexibility: a structure-based computational study revealing allosteric HIV-1 protease inhibitors (2014) (1)
Coping with Complexity in Ligand-Based De Novo Design (2016) (1)
Machine Learning and Computational Chemistry for the Endocannabinoid System. (1)
Publisher Correction: Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity (2018) (1)
SBE13, a newly identified inhibitor of inactive polo-like kinase 1 (2010) (1)
Coping with Complexity in Ligand-Based De Novo Design (2016) (1)
Leveraging molecular structure and bioactivity with chemical language models for drug design (2021) (1)
Accessing New Chemical Entities through Microfluidic (2014) (1)
Cheminformatics and the Mean (2018) (1)
Peptide Design by Nature‐Inspired Algorithms (2013) (1)
Analysis of Chemical Space (2013) (1)
Virtual screening for PPAR-gamma ligands using the ISOAK molecular graph kernel and gaussian processes (2009) (1)
Human Pim-1 kinase in complex with an inhibitor identified by virtual screening (2020) (0)
Visualization and virtual screening in molecular property spaces (2011) (0)
Future perspectives of computational drug design (2018) (0)
Interview: interview with Gisbert Schneider. (2012) (0)
11th German Conference on Chemoinformatics (GCC 2015) (2016) (0)
Molecule Alignment using Shapelets (2007) (0)
Molecular Informatics – From Models to Molecules and Systems (2010) (0)
Advances in Peptide Chemistry and Medicinal Application (Thematic series) (2011) (0)
In Silico Screening (2015) (0)
Go with the flow: de-orphaning focused combinatorial libraries (2014) (0)
MEDU-49. TARGETING FRS2 RESTRICTS BRAIN TISSUE INFILTRATION IN MEDULLOBLASTOMA (2017) (0)
Crystal structure of human death associated protein kinase 3 (DAPK3) in complex with compound 2 (2015) (0)
Front Cover: Designing Anticancer Peptides by Constructive Machine Learning (ChemMedChem 13/2018) (2018) (0)
5-Lipoxygenase and Coactosin-like protein ; Leukotriene production by exosomes (2010) (0)
MB-13aCDc FINDS bFGF-INDUCED DISSEMINATION ANTAGONIZED BY TGF-beta IN MEDULLOBLASTOMA CELLS (2016) (0)
On the “Art” of Virtual Screening (2011) (0)
Rethinking drug design in the artificial intelligence era (2019) (0)
Molecular Query Language (MQL) — A Context‐Free Grammar for Substructure Matching. (2007) (0)
Editorial: Molecular Informatics Gaining Impact (2012) (0)
Identification of Plk 1 type II inhibitors by structure-based virtual screening (2015) (0)
Peptides: Rational Design of Membrane-Pore-Forming Peptides (Small 40/2017) (2017) (0)
Crystal structure of the apo form of the unphosphorylated human death associated protein kinase 3 (DAPK3) (2015) (0)
Taspase1: unraveling its control mechanisms (2010) (0)
Artificial intelligence driven de novo molecular design for nuclear receptor ligand discovery (2018) (0)
Engineering of a functional γ -tocopherol transfer protein Redox (2020) (0)
Peptides: Rational Design of Membrane-Pore-Forming Peptides (Small 40/2017) (2017) (0)
Crystal structure of human death associated protein kinase 3 (DAPK3) in complex with compound 2 (2015) (0)
Rational discovery of small molecule inhibitor targeting invasion and tumor growth (2022) (0)
Book Review: Neural Networks for Chemists. An Introduction. By J. Zupan and J. Gasteiger (1994) (0)
Open-source Δ-quantum machine learning for medicinal chemistry (2021) (0)
Cover Feature: Identification of Synthetic Activators of Cancer Cell Migration by Hybrid Deep Learning (ChemBioChem 4/2020) (2020) (0)
Inferring associations between macromolecular drug targets by self-organizing pharmacophore fingerprints (2015) (0)
Inside Cover: Exploring the Structural Space of the Galectin‐1–Ligand Interaction (ChemBioChem 15/2017) (2017) (0)
De novo design of peptides and proteins: machine-generated sequences by the PROSA program (1994) (0)
CATS for Scaffold Hopping in Medicinal Chemistry (2013) (0)
Generating Bioactive Natural Product-inspired Molecules with Machine Intelligence (2022) (0)
In silico designed antimicrobial peptide Lavracin (2017) (0)
Editorial: Sustained Success of Molecular Informatics (2013) (0)
11C-labeled peptide for detection of a diseased tissue (2010) (0)
Rethinking drug design in the artificial intelligence era (2019) (0)
Neural Networks for Chemists. An Introduction. Von J. Zupan und J. Gasteiger. VCH Verlagsgesellschaft, Weinheim/VCH Publishers, New York, 1993, 305 S., geb. 138.00 DM; Broschur 68.00 DM. – ISBN 3-527-28592-X/1-56081-791-7; 3-527-28603-9//1-56081-793-3 (1994) (0)
Off-target profiling of tofacitinib and baricitinib by machine learning: a focus on thrombosis and viral infection. (2021) (0)
Boswellic acids from the anti-inflammatory remedy frankincense: Identification and functional analysis of novel molecular targets within the arachidonic acid cascacde (2008) (0)
Restricting growth and spreading of paediatric medulloblastoma by blocking kinase signalling-dependent brain infiltration (2016) (0)
Discovery of a small molecule ligand of FRS2 that inhibits invasion and tumor growth (2022) (0)
Book Review: Molecular Modeling—Basic Principles and Applications, Second Edition. By Hans-Dieter Höltje, Wolfgang Sippl, Didier Rognan, and Gerd Folkers. (2004) (0)
Off-target profiling of tofacitinib and baricitinib by machine learning: a focus on thrombosis and viral infection. (2021) (0)
Characterizing the effects of anticancer peptides at the single cell level within picoliter-sized microfluidic chambers (2017) (0)
Chemoinformatics. Concepts, Methods, and Tools for Drug Discovery. Edited by Jürgen Bajorath. (2005) (0)
Identification of novel-type γ-secretase modulators by text-based virtual screening (2012) (0)
From chaos to order by adaptive molecular design (2014) (0)
Crystal structure of the apo form of the unphosphorylated human death associated protein kinase 3 (DAPK3) (2015) (0)
Human Pim-1 kinase in complex with an inhibitor identified by virtual screening (2020) (0)
Scaffold Diversity of Natural Products: Inspiration for Combinatorial Library Design (2009) (0)
Preliminary Communi C ation SP e C ial Fo C u S: Com P utational Chemi S try (2014) (0)
Human Uropathogen Proteus mirabilis 2 (2010) (0)
Common Ring Systems in Synthetic Bioactive Compounds (2013) (0)
Scaffold-Hopping from Synthetic Drugs by Holistic Molecular Representation (2018) (0)
The Gel Phase (0)
[Special Issue for Honor Award dedicating to Prof Kimito Funatsu]Molecular Design With Long Short-Term Memory Networks (2019) (0)
1 De Novo Design : From Models to Molecules (2013) (0)
Supplementary Information GPCR Targeted Library Design : Novel Dopamine D 3 Receptor Ligands (2007) (0)
MODL-14. SMALL MOLECULE TARGETING OF ONCOGENIC FGF2-FGFR SIGNALING IN BRAIN TUMORS (2020) (0)
Computational Analysis of Ligand-Binding Pockets (2013) (0)
QMugs, quantum mechanical properties of drug-like molecules (2022) (0)
CATS for Scaffold Hopping in Medicinal Chemistry (2013) (0)
Pseudoreceptor-based pocket selection in a molecular dynamics simulation of the histamine H4 receptor (2009) (0)
Table 2, Percentage of ACD and MDDR compounds that are correctly predicted with their corresponding threshold values in the drug-likeness classifier of Frimurer et al (2013) (0)
Challenges in Virtual Screening (2006) (0)
An insight into artificial intelligence in drug discovery: an interview with Professor Gisbert Schneider (2021) (0)
Qmugs 1.1: Quantum Mechanical Properties of Organic Compounds Commonly Encountered in Reactivity Datasets (2023) (0)
Inside Cover: Exploring the Structural Space of the Galectin‐1–Ligand Interaction (ChemBioChem 15/2017) (2017) (0)
From Fragments to Drugs - Designing the Molecular World (2012) (0)
Dictionary of Bioinformatics and Computational Biology. Edited by John M. Hancock and Marketa J. Zvelebil. (2005) (0)
Generating Bioactive Natural Product-inspired Molecules with Machine Intelligence (2022) (0)
Anti-Inflammatory Remedy Frankincense the Functional Target of Boswellic Acids from Identification of Human Cathepsin G As a (2009) (0)
Cover Feature: Identification of Synthetic Activators of Cancer Cell Migration by Hybrid Deep Learning (ChemBioChem 4/2020) (2020) (0)
Inferring associations between macromolecular drug targets by self-organizing pharmacophore fingerprints (2015) (0)
De Novo Molecular Design with Chemical Language Models. (2021) (0)
Figure 6, [Structures retrieved by similarity searching...]. (2013) (0)
TBIO-08. The molecular basis for rational targeting of FGFR-driven growth and invasiveness in pediatric brain tumors (2022) (0)
Mind and machine in drug design (2019) (0)
Material for Long signal peptides of RGMa and DCBLD 2 are dissectible into subdomains according to the NtraC model (2010) (0)
Sorting Potential Therapeutic Targets in Apicomplexa (2011) (0)
"Many challenges still remain to be successfully met, and a considerable amount of out-of-the-box thinking will be required to solve these problems in computational medicinal chemistry." (2011) (0)
Book Review: Combinatorial Library Design and Evaluation. Edited by Arup K. Ghose and Vellarkad N. Viswanadhan (2002) (0)
Peptide lineup against Gram-negative bacterial infection – first-in-class peptide inhibitor of H. pylori HtrA (2014) (0)
Result averages of retrospective virtual screening. (2011) (0)
Inside Cover: Homology Model Adjustment and Ligand Screening with a Pseudoreceptor of the Human Histamine H4 Receptor (ChemMedChem 5/2009) (2009) (0)
Comprar Molecular Design: Concepts and Applications for Beginners | Gisbert Schneider | 9783527314324 | Wiley (2007) (0)
QSAR/QSPR Modelling – Finding Rules in Noisy Data? (2006) (0)
A virtual screening model for COX-2 inhibitors using SVM and k-means clustering method (2008) (0)
Result averages of retrospective virtual screening. (2011) (0)
Erratum: Fractal Dimensions of Macromolecular Structures (2014) (0)
Automatic classification of Loop-Structures in Proteins by an Unsupervised Neural Network (1997) (0)
Computational approaches to natural products-based lead discovery (2015) (0)
Beam Search Sampling for Molecular Design and Intrinsic Prioritization with Machine Intelligence (2021) (0)
Bacterial serine protease HtrA as a promising new target for antimicrobial therapy? (2017) (0)
Molecular Informatics: From Models to Systems and Beyond (2016) (0)
Cleavage Sites by Simulated Molecular Evolution (2005) (0)
Molecular Informatics – The First Year (2011) (0)
Virtual chemical reactions for drug design (2009) (0)
Target prediction by cascaded self-organizing maps for ligand de-orphaning and side-effect investigation (2014) (0)
Interaction of Toxins and Peptides with Lipid Membranes Studied on a Microfluidic Device (2018) (0)
Target prediction by cascaded self-organizing maps for ligand de-orphaning and side-effect investigation (2014) (0)
Patterns of Amino Acid Properties Around Mitochondrial Signal Peptidase I Cleavage-Sites (1995) (0)
Classification of Local Protein Structural Motifs by Kohonen Networks (2007) (0)
POS0091 OFF-TARGET PROFILING OF JANUS KINASE (JAK) INHIBITORS IN RHEUMATOID ARTHRITIS: A COMPUTER-BASED APPROACH FOR DRUG SAFETY STUDIES AND REPURPOSING (2021) (0)
A Conceptual Framework (2013) (0)
Computer-Aided Design and Synthesis of a New Class of PEX14 Inhibitors: Substituted 2, 3, 4, 5-Tetrahydrobenzo[F][1, 4]oxazepines as Potential New Trypanocidal Agents (2021) (0)
Allosteric targeting resolves limitations of earlier LFA-1 directed modalities. (2023) (0)
Development of a new generation of integrin targeting drugs for the treatment of immune-mediated diseases (2018) (0)
Go with the flow and accessorize your drugs (2014) (0)
Go with the flow: de-orphaning focused combinatorial libraries (2014) (0)
Identification of Plk1 type II inhibitors by structure-based virtual screening (2009) (0)
Medicines of the future (2014) (0)
Evolutionary De Novo Design (2013) (0)
New inhibitors of 5-lipoxygenase and their uses (2007) (0)

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What Schools Are Affiliated With Gisbert Schneider?

Gisbert Schneider is affiliated with the following schools:

Goethe University Frankfurt
ETH Zurich
Free University of Berlin
Karolinska Institute
University of Bonn