Alexander Tropsha
#58,759
Most Influential Person Now
American chemist
Alexander Tropsha's AcademicInfluence.com Rankings
Alexander Tropshachemistry Degrees
Chemistry
#1252
World Rank
#1931
Historical Rank
#487
USA Rank
Organic Chemistry
#357
World Rank
#424
Historical Rank
#94
USA Rank
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Chemistry
Alexander Tropsha's Degrees
- PhD Chemistry University of California, San Francisco
- Masters Chemistry University of California, San Francisco
- Bachelors Chemistry University of California, San Francisco
Why Is Alexander Tropsha Influential?
(Suggest an Edit or Addition)According to Wikipedia, Alexander Tropsha is a chemist and professor at the University of North Carolina - Chapel Hill. Tropsha is Associate Dean for Pharmacoinformatics and Data Science at the UNC Eshelman School of Pharmacy. His primary fields of research are cheminformatics and quantitative structure-activity relationship modeling in the context of drug discovery. As of 2015, Tropsha has been an associate editor of the American Chemical Society’s Journal of Chemical Information and Modeling.
Alexander Tropsha'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
- Beware of q2! (2002) (2968)
- The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models (2003) (1827)
- Best Practices for QSAR Model Development, Validation, and Exploitation (2010) (1322)
- QSAR modeling: where have you been? Where are you going to? (2014) (1232)
- Deep reinforcement learning for de novo drug design (2017) (699)
- Rational selection of training and test sets for the development of validated QSAR models (2003) (576)
- Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research (2010) (559)
- Beware of q 2 (2002) (451)
- Chemical basis of interactions between engineered nanoparticles and biological systems. (2014) (432)
- Novel Variable Selection Quantitative Structure-Property Relationship Approach Based on the k-Nearest-Neighbor Principle (2000) (410)
- Universal fragment descriptors for predicting properties of inorganic crystals (2016) (388)
- Autoimmunity is triggered by cPR-3(105–201), a protein complementary to human autoantigen proteinase-3 (2004) (370)
- Predictive QSAR modeling workflow, model applicability domains, and virtual screening. (2007) (354)
- Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable Selection (2008) (329)
- Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection (2004) (314)
- Quantitative nanostructure-activity relationship modeling. (2010) (300)
- Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection (2002) (288)
- Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis (2008) (264)
- Cross-validated R2-guided region selection for comparative molecular field analysis: a simple method to achieve consistent results. (1995) (248)
- Comprehensive characterization of the Published Kinase Inhibitor Set (2016) (246)
- QSAR without borders. (2020) (238)
- CERAPP: Collaborative Estrogen Receptor Activity Prediction Project (2016) (230)
- Does Rational Selection of Training and Test Sets Improve the Outcome of QSAR Modeling? (2012) (217)
- A Novel Automated Lazy Learning QSAR (ALL-QSAR) Approach: Method Development, Applications, and Virtual Screening of Chemical Databases Using Validated ALL-QSAR Models (2006) (210)
- Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set (2010) (195)
- Quantitative structure-activity relationship modeling of rat acute toxicity by oral exposure. (2009) (190)
- Predicting drug-induced hepatotoxicity using QSAR and toxicogenomics approaches. (2011) (189)
- Delaunay Tessellation of Proteins: Four Body Nearest-Neighbor Propensities of Amino Acid Residues (1996) (177)
- Trust, but Verify II: A Practical Guide to Chemogenomics Data Curation (2016) (175)
- Phantom PAINS: Problems with the Utility of Alerts for Pan-Assay INterference CompoundS (2017) (169)
- Materials Informatics (2019) (166)
- QSAR Modeling of the Blood–Brain Barrier Permeability for Diverse Organic Compounds (2008) (165)
- Development and validation of k-nearest-neighbor QSPR models of metabolic stability of drug candidates. (2003) (149)
- Application of predictive QSAR models to database mining: identification and experimental validation of novel anticonvulsant compounds. (2004) (145)
- Clozapine-induced agranulocytosis is associated with rare HLA-DQB1 and HLA-B alleles (2014) (141)
- Three new consensus QSAR models for the prediction of Ames genotoxicity. (2004) (141)
- Community-wide assessment of protein-interface modeling suggests improvements to design methodology. (2011) (139)
- A bibliometric review of drug repurposing. (2018) (138)
- Curation of chemogenomics data. (2015) (133)
- Four-body potentials reveal protein-specific correlations to stability changes caused by hydrophobic core mutations. (2001) (131)
- Quantitative structure-activity relationship analysis of functionalized amino acid anticonvulsant agents using k nearest neighbor and simulated annealing PLS methods. (2002) (127)
- Mining protein family specific residue packing patterns from protein structure graphs (2004) (127)
- Combinatorial QSAR Modeling of P-Glycoprotein Substrates (2006) (123)
- QSAR modeling of human serum protein binding with several modeling techniques utilizing structure-information representation. (2006) (123)
- Chemoinformatics approaches to virtual screening (2008) (121)
- Pred‐hERG: A Novel web‐Accessible Computational Tool for Predicting Cardiac Toxicity (2015) (120)
- Toxicokinetic Triage for Environmental Chemicals. (2015) (114)
- Cheminformatics analysis of assertions mined from literature that describe drug-induced liver injury in different species. (2010) (111)
- Development of a four-body statistical pseudo-potential to discriminate native from non-native protein conformations (2003) (111)
- Integrative chemical-biological read-across approach for chemical hazard classification. (2013) (108)
- Comparing Graph Representations of Protein Structure for Mining Family-Specific Residue-Based Packing Motifs (2005) (102)
- Modeling liver-related adverse effects of drugs using knearest neighbor quantitative structure-activity relationship method. (2010) (99)
- Novel Inhibitors of Human Histone Deacetylase (HDAC) Identified by QSAR Modeling of Known Inhibitors, Virtual Screening, and Experimental Validation (2009) (96)
- QSAR Modeling Using Chirality Descriptors Derived from Molecular Topology (2003) (95)
- Data Set Modelability by QSAR (2014) (94)
- An updated review on drug-induced cholestasis: mechanisms and investigation of physicochemical properties and pharmacokinetic parameters. (2013) (93)
- Use of in Vitro HTS-Derived Concentration–Response Data as Biological Descriptors Improves the Accuracy of QSAR Models of in Vivo Toxicity (2010) (93)
- Application of validated QSAR models of D1 dopaminergic antagonists for database mining. (2005) (92)
- Combinatorial QSAR of Ambergris Fragrance Compounds (2004) (90)
- Development of quantitative structure-binding affinity relationship models based on novel geometrical chemical descriptors of the protein-ligand interfaces. (2006) (87)
- Use of Cell Viability Assay Data Improves the Prediction Accuracy of Conventional Quantitative Structure–Activity Relationship Models of Animal Carcinogenicity (2008) (86)
- Novel Chirality Descriptors Derived from Molecular Topology (2001) (81)
- Antitumor Agents 252. Application of validated QSAR models to database mining: discovery of novel tylophorine derivatives as potential anticancer agents (2007) (80)
- Antitumor agents. 213. Modeling of epipodophyllotoxin derivatives using variable selection k nearest neighbor QSAR method. (2002) (79)
- Rational Combinatorial Library Design. 2. Rational Design of Targeted Combinatorial Peptide Libraries Using Chemical Similarity Probe and the Inverse QSAR Approaches (1998) (79)
- Quantitative structure-activity relationship modeling of dopamine D(1) antagonists using comparative molecular field analysis, genetic algorithms-partial least-squares, and K nearest neighbor methods. (1999) (78)
- Human Intestinal Transporter Database: QSAR Modeling and Virtual Profiling of Drug Uptake, Efflux and Interactions (2013) (78)
- Repurposing Quaternary Ammonium Compounds as Potential Treatments for COVID-19 (2020) (76)
- Discovery of Novel Antimalarial Compounds Enabled by QSAR-Based Virtual Screening (2013) (76)
- Exploring quantitative nanostructure-activity relationships (QNAR) modeling as a tool for predicting biological effects of manufactured nanoparticles. (2011) (75)
- Structure-based alignment and comparative molecular field analysis of acetylcholinesterase inhibitors. (1996) (75)
- Rational Combinatorial Library Design. 1. Focus-2D: A New Approach to the Design of Targeted Combinatorial Chemical Libraries (1998) (74)
- Tuning HERG out: antitarget QSAR models for drug development. (2014) (74)
- Identification of putative estrogen receptor-mediated endocrine disrupting chemicals using QSAR- and structure-based virtual screening approaches. (2013) (74)
- Chembench: a cheminformatics workbench (2010) (70)
- CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity (2020) (69)
- Quantitative structure-property relationship modeling of remote liposome loading of drugs. (2012) (67)
- AFLOW-ML: A RESTful API for machine-learning predictions of materials properties (2017) (63)
- QSAR Modeling of Tox21 Challenge Stress Response and Nuclear Receptor Signaling Toxicity Assays (2016) (63)
- Systems chemical biology. (2007) (62)
- A Novel Two-Step Hierarchical Quantitative Structure–Activity Relationship Modeling Work Flow for Predicting Acute Toxicity of Chemicals in Rodents (2009) (61)
- A critical overview of computational approaches employed for COVID-19 drug discovery (2021) (61)
- Pred-Skin: A Fast and Reliable Web Application to Assess Skin Sensitization Effect of Chemicals (2017) (61)
- Predictive modeling of chemical hazard by integrating numerical descriptors of chemical structures and short-term toxicity assay data. (2012) (61)
- Accurate prediction of the bound conformation of galanthamine in the active site of Torpedo californica acetylcholinesterase using molecular docking. (2001) (58)
- Automated Pharmacophore Identification for Large Chemical Data Sets1 (1999) (56)
- Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds. (2015) (56)
- Target, chemical and bioactivity databases – integration is key (2006) (55)
- NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for in silico nanosafety assessment (2020) (55)
- Making sense from antisense: A review of experimental data and developing ideas on sense–antisense peptide recognition (1992) (55)
- Accurate Classification of Protein Structural Families Using Coherent Subgraph Analysis (2003) (53)
- Alarms about structural alerts. (2016) (53)
- k Nearest Neighbors QSAR Modeling as a Variational Problem: Theory and Applications (2005) (53)
- Molecular cloning and characterization of an invertebrate cellular retinoic acid binding protein. (1998) (51)
- A new approach to protein fold recognition based on Delaunay tessellation of protein structure. (1997) (51)
- Distance Dependence of Water Structure around Model Solutes (1994) (50)
- Lattice protein folding with two and four‐body statistical potentials (2001) (50)
- Novel ZE-Isomerism Descriptors Derived from Molecular Topology and Their Application to QSAR Analysis (2002) (50)
- QSAR Modeling and Prediction of Drug-Drug Interactions. (2016) (48)
- Rational Combinatorial Library Design. 3. Simulated Annealing Guided Evaluation (SAGE) of Molecular Diversity: A Novel Computational Tool for Universal Library Design and Database Mining (1999) (47)
- New drug candidates for liposomal delivery identified by computer modeling of liposomes' remote loading and leakage (2017) (47)
- Shedding the Light on Post-Vaccine Myocarditis and Pericarditis in COVID-19 and Non-COVID-19 Vaccine Recipients (2021) (46)
- QSAR analysis of the toxicity of nitroaromatics in Tetrahymena pyriformis: structural factors and possible modes of action (2011) (46)
- Chemometric Analysis of Ligand Receptor Complementarity: Identifying Complementary Ligands Based on Receptor Information (CoLiBRI) (2006) (46)
- Quantitative structure-pharmacokinetic parameters relationships (QSPKR) analysis of antimicrobial agents in humans using simulated annealing k-nearest-neighbor and partial least-square analysis methods. (2004) (46)
- Modelling the auxin-binding site of auxin-binding protein 1 of maize (1994) (45)
- QSAR Modeling of SARS‐CoV Mpro Inhibitors Identifies Sufugolix, Cenicriviroc, Proglumetacin, and other Drugs as Candidates for Repurposing against SARS‐CoV‐2 (2020) (45)
- Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization (2015) (45)
- Scoring protein interaction decoys using exposed residues (SPIDER): A novel multibody interaction scoring function based on frequent geometric patterns of interfacial residues (2012) (44)
- Simplicial neighborhood analysis of protein packing (SNAPP): a computational geometry approach to studying proteins. (2003) (44)
- Chemical toxicity prediction for major classes of industrial chemicals: Is it possible to develop universal models covering cosmetics, drugs, and pesticides? (2017) (44)
- Identification of the descriptor pharmacophores using variable selection QSAR: applications to database mining. (2001) (44)
- Structure‐based function inference using protein family‐specific fingerprints (2006) (43)
- A motif found in propeptides and prohormones that may target them to secretory vesicles. (1991) (42)
- Relative binding free energies of peptide inhibitors of HIV-1 protease: the influence of the active site protonation state. (1995) (41)
- Conditional Toxicity Value (CTV) Predictor: An In Silico Approach for Generating Quantitative Risk Estimates for Chemicals (2018) (41)
- Mining Spatial Motifs from Protein Structure Graphs (2003) (39)
- Chemocentric informatics approach to drug discovery: identification and experimental validation of selective estrogen receptor modulators as ligands of 5-hydroxytryptamine-6 receptors and as potential cognition enhancers. (2012) (38)
- Computer-aided design of liposomal drugs: In silico prediction and experimental validation of drug candidates for liposomal remote loading. (2014) (38)
- The Use of Pseudo-Equilibrium Constant Affords Improved QSAR Models of Human Plasma Protein Binding (2013) (38)
- Novel ligands for the human histamine H1 receptor: synthesis, pharmacology, and comparative molecular field analysis studies of 2-dimethylamino-5-(6)-phenyl-1,2,3,4-tetrahydronaphthalenes. (2006) (38)
- Application of free energy simulations to the binding of a transition-state-analogue inhibitor to HIV protease. (1992) (38)
- Chembench: A Publicly Accessible, Integrated Cheminformatics Portal (2017) (37)
- PITPs as Targets for Selectively Interfering With Phosphoinositide Signaling in Cells (2013) (36)
- Discovery of geranylgeranyltransferase-I inhibitors with novel scaffolds by the means of quantitative structure-activity relationship modeling, virtual screening, and experimental validation. (2009) (36)
- Development, validation, and use of quantitative structure-activity relationship models of 5-hydroxytryptamine (2B) receptor ligands to identify novel receptor binders and putative valvulopathic compounds among common drugs. (2010) (35)
- Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screening (2008) (35)
- Cheminformatics Meets Molecular Mechanics: A Combined Application of Knowledge-Based Pose Scoring and Physical Force Field-Based Hit Scoring Functions Improves the Accuracy of Structure-Based Virtual Screening (2012) (35)
- Quantitative high-throughput screening for chemical toxicity in a population-based in vitro model. (2012) (35)
- Molecular simulations of beta-sheet twisting. (1996) (35)
- Predictive QSAR modeling: Methods and applications in drug discovery and chemical risk assessment (2012) (34)
- Recent Trends in Quantitative Structure‐Activity Relationships (2003) (34)
- Quantitative Structure–activity Relationship Analysis of Pyridinone HIV-1 Reverse Transcriptase Inhibitors using the k Nearest Neighbor Method and QSAR-based Database Mining (2005) (34)
- Reproducibility, sharing and progress in nanomaterial databases. (2017) (32)
- QSAR models of human data can enrich or replace LLNA testing for human skin sensitization. (2016) (31)
- Multi-Descriptor Read Across (MuDRA): A Simple and Transparent Approach for Developing Accurate Quantitative Structure-Activity Relationship Models (2018) (31)
- Systems Chemical Biology (2019) (30)
- Distance-based identification of structure motifs in proteins using constrained frequent subgraph mining. (2006) (30)
- Chemotext: A Publicly Available Web Server for Mining Drug-Target-Disease Relationships in PubMed (2018) (30)
- Discrete molecular dynamics distinguishes nativelike binding poses from decoys in difficult targets. (2012) (30)
- Public (Q)SAR Services, Integrated Modeling Environments, and Model Repositories on the Web: State of the Art and Perspectives for Future Development (2017) (30)
- Application of QSAR and shape pharmacophore modeling approaches for targeted chemical library design. (2011) (29)
- ROBOKOP: an abstraction layer and user interface for knowledge graphs to support question answering (2019) (29)
- The transformational role of GPU computing and deep learning in drug discovery (2022) (29)
- Novel Chirality Descriptors Derived from Molecular Topology. (2001) (29)
- A Perspective and a New Integrated Computational Strategy for Skin Sensitization Assessment (2018) (28)
- Cheminformatics-driven discovery of polymeric micelle formulations for poorly soluble drugs (2019) (28)
- OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug Design (2020) (27)
- Computer-aided design of carbon nanotubes with the desired bioactivity and safety profiles (2016) (27)
- Combinatorial QSAR Modeling of Chemical Toxicants Tested Against Tetrahymena pyriformis. (2008) (27)
- Do crystal structures obviate the need for theoretical models of GPCRs for structure‐based virtual screening? (2012) (27)
- Free online resources enabling crowd-sourced drug discovery (2009) (27)
- QSAR Modeling of Datasets with Enantioselective Compounds using Chirality Sensitive Molecular Descriptors (2005) (27)
- Statistical geometry analysis of proteins: implications for inverted structure prediction. (1996) (27)
- Identifying disease-related expressions in reviews using conditional random fields (2017) (27)
- Free Energies for Folding and Refolding of Four Types of .beta. Turns: Simulation of the Role of D/L Chirality (1995) (26)
- Application of Quantitative Structure–Activity Relationship Models of 5-HT1A Receptor Binding to Virtual Screening Identifies Novel and Potent 5-HT1A Ligands (2014) (26)
- The AFLOW Fleet for Materials Discovery (2017) (25)
- Development of kNN QSAR Models for 3-Arylisoquinoline Antitumor Agents (2011) (25)
- Free energies for refolding of the common beta turn into the inverse-common beta turn: simulation of the role of D/L chirality. (1993) (25)
- Computer-Aided Discovery and Characterization of Novel Ebola Virus Inhibitors. (2018) (25)
- Material informatics driven design and experimental validation of lead titanate as an aqueous solar photocathode (2016) (24)
- Combinatorial QSAR Modeling of Specificity and Subtype Selectivity of Ligands Binding to Serotonin Receptors 5HT1E and 5HT1F (2008) (24)
- An Efficient Projection Protocol for Chemical Databases: Singular Value Decomposition Combined with Truncated-Newton Minimization (2000) (23)
- Modeling of p38 mitogen-activated protein kinase inhibitors using the Catalyst HypoGen and k-nearest neighbor QSAR methods. (2004) (23)
- Pred-Skin: A web portal for accurate prediction of human skin sensitizers. (2020) (23)
- ROBOKOP KG and KGB: Integrated Knowledge Graphs from Federated Sources (2019) (22)
- The “random‐coil” state of proteins: Comparison of database statistics and molecular simulations (1999) (22)
- Alarms about Structural Alerts (2016) (22)
- Combined Application of Cheminformatics- and Physical Force Field-Based Scoring Functions Improves Binding Affinity Prediction for CSAR Data Sets (2011) (22)
- Diversity and Coverage of Structural Sublibraries Selected Using the SAGE and SCA Algorithms (2001) (22)
- Computational systems chemical biology. (2011) (22)
- Predicting Binding Affinity of CSAR Ligands Using Both Structure-Based and Ligand-Based Approaches (2013) (22)
- Do interhelical side chain-backbone hydrogen bonds participate in formation of leucine zipper coiled coils? (1991) (22)
- Why Academic Drug Discovery Makes Sense (2006) (22)
- Prediction of binding affinity and efficacy of thyroid hormone receptor ligands using QSAR and structure-based modeling methods. (2014) (22)
- Learning from history: do not flatten the curve of antiviral research! (2020) (22)
- Rational principles of compound selection for combinatorial library design. (2002) (21)
- Predictive quantitative structure-activity relationship modeling (2007) (21)
- Using Graph Indices for the Analysis and Comparison of Chemical Datasets (2013) (20)
- Computational Methods for Drug Discovery and Design. (2016) (20)
- ehp CERAPP : Collaborative Estrogen Receptor Activity Prediction Project (2016) (20)
- Expanding the scope of drug repurposing in pediatrics: the Children's Pharmacy Collaborative. (2014) (19)
- Large-Scale Modeling of Multispecies Acute Toxicity End Points Using Consensus of Multitask Deep Learning Methods (2021) (19)
- Combinatorial QSAR Modeling of Specificity and Subtype Selectivity of Ligands Binding to Serotonin Receptors 5HT1E and 5HT1F. (2008) (19)
- Thermodynamic parameters for the helix-coil transition of oligopeptides: molecular dynamics simulation with the peptide growth method. (1995) (19)
- Recent progress on cheminformatics approaches to epigenetic drug discovery. (2020) (18)
- Energetic decomposition of the α-helix-coil equilibrium of a dynamic model system (1998) (18)
- A novel approach for exposing and sharing clinical data: the Translator Integrated Clinical and Environmental Exposures Service (2019) (18)
- CATMoS: Collaborative Acute Toxicity Modeling Suite (2021) (18)
- Comparative Analysis of QSAR‐based vs. Chemical Similarity Based Predictors of GPCRs Binding Affinity (2016) (17)
- Computational models identify several FDA approved or experimental drugs as putative agents against SARS-CoV-2 (2020) (16)
- Molecular Drug Design and Dopamine Receptors (1997) (16)
- QSAR modeling of GPCR ligands: methodologies and examples of applications. (2006) (16)
- A systems chemical biology study of malate synthase and isocitrate lyase inhibition in Mycobacterium tuberculosis during active and NRP growth (2013) (16)
- HTS navigator: freely accessible cheminformatics software for analyzing high-throughput screening data (2014) (16)
- Computer-Assisted Decision Support for Student Admissions Based on Their Predicted Academic Performance (2017) (16)
- Recent trends in statistical QSAR modeling of environmental chemical toxicity. (2012) (16)
- Short communication: cheminformatics analysis to identify predictors of antiviral drug penetration into the female genital tract. (2014) (16)
- Integrative approaches for predicting in vivo effects of chemicals from their structural descriptors and the results of short-term biological assays. (2014) (16)
- Generating folded protein structures with a lattice chain growth algorithm (2000) (15)
- Oy Vey! A Comment on "Machine Learning of Toxicological Big Data Enables Read-Across Structure Activity Relationships Outperforming Animal Test Reproducibility". (2018) (15)
- A conformational change in heparan sulfate 3-O-sulfotransferase-1 is induced by binding to heparan sulfate. (2004) (15)
- Cross-Validated R2 Guided Region Selection for CoMFA Studies (1998) (14)
- STopTox: An in Silico Alternative to Animal Testing for Acute Systemic and Topical Toxicity (2020) (14)
- Pseudotorsional OCCO backbone angle as a single descriptor of protein secondary structure (1995) (14)
- COVID-KOP: Integrating Emerging COVID-19 Data with the ROBOKOP Database (2020) (14)
- Target-Specific Native/Decoy Pose Classifier Improves the Accuracy of Ligand Ranking in the CSAR 2013 Benchmark (2015) (13)
- Identification of family-specific residue packing motifs and their use for structure-based protein function prediction: I. Method development (2009) (13)
- HIV‐1 protease function and structure studies with the simplicial neighborhood analysis of protein packing method (2008) (13)
- Synthesis and structure activity relationships of DCLK1 kinase inhibitors based on a 5,11-dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one scaffold. (2020) (13)
- Docking and Scoring with Target-Specific Pose Classifier Succeeds in Native-Like Pose Identification But Not Binding Affinity Prediction in the CSAR 2014 Benchmark Exercise (2016) (13)
- Drug Design: QSAR in drug discovery (2010) (13)
- Identification of Sequence-Specific Tertiary Packing Motifs in Protein Structures using Delaunay Tessellation (2002) (13)
- "New tricks for an old dog": Development and application of novel QSAR methods for rational design of combinatorial chemical libraries and database mining (1999) (13)
- SCAM Detective: Accurate Predictor of Small, Colloidally Aggregating Molecules (2020) (13)
- Rational design of a three‐heptad coiled‐coil protein and comparison by molecular dynamics simulation with the GCN4 coiled coil: Presence of interior three‐center hydrogen bonds (1994) (12)
- Using semantic analysis of texts for the identification of drugs with similar therapeutic effects (2017) (12)
- Identification of family-specific residue packing motifs and their use for structure-based protein function prediction: II. Case studies and applications (2009) (12)
- Recent trends in computer-aided drug discovery. (2000) (12)
- A topological characterization of protein structure (2007) (12)
- Molecular simulation of alkyl boronic acids: Molecular mechanics and solvation free energy calculations (1994) (11)
- Evaluation of the relative stability of liganded versus ligand‐free protein conformations using Simplicial Neighborhood Analysis of Protein Packing (SNAPP) method (2004) (11)
- A Systems Biology Workflow for Drug and Vaccine Repurposing: Identifying Small-Molecule BCG Mimics to Reduce or Prevent COVID-19 Mortality (2020) (11)
- Editorial: Method and Data Sharing and Reproducibility of Scientific Results (2020) (11)
- Cheminformatics-aided pharmacovigilance: application to Stevens-Johnson Syndrome (2015) (11)
- Chapter 7 Variable Selection QSAR Modeling, Model Validation, and Virtual Screening (2006) (11)
- kappa Nearest neighbors QSAR modeling as a variational problem: theory and applications. (2005) (10)
- Semantics-driven frequent data pattern mining on electronic health records for effective adverse drug event monitoring (2013) (10)
- Distributed Chemical Computing Using ChemStar: An Open Source Java Remote Method Invocation Architecture Applied to Large Scale Molecular Data from PubChem (2008) (10)
- Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing (2017) (10)
- Modelability Criteria: Statistical Characteristics Estimating Feasibility to Build Predictive QSAR Models for a Dataset (2014) (10)
- Functional Neighbors: Inferring Relationships between Non-Homologous Protein Families Using Family-Specific Packing Motifs (2008) (10)
- The effect of region size on CoMFA analyses (1999) (10)
- A Turning Point For Blood–Brain Barrier Modeling (2009) (9)
- Curated Data In — Trustworthy In Silico Models Out: The Impact of Data Quality on the Reliability of Artificial Intelligence Models as Alternatives to Animal Testing (2021) (9)
- Computer-Aided Discovery of New Solubility-Enhancing Drug Delivery System (2020) (9)
- Learning Drug-Disease-Target Embedding (DDTE) from knowledge graphs to inform drug repurposing hypotheses (2021) (9)
- LOCAL KERNEL CANONICAL CORRELATION ANALYSIS WITH APPLICATION TO VIRTUAL DRUG SCREENING. (2012) (9)
- An atypical heterotrimeric Gα protein has substantially reduced nucleotide binding but retains nucleotide-independent interactions with its cognate RGS protein and Gβγ dimer (2019) (8)
- Drug Side Effect Profiles as Molecular Descriptors for Predictive Modeling of Target Bioactivity (2015) (8)
- Focus-2D: a new approach to the design of targeted combinatorial chemical libraries. (1998) (8)
- Recent Advances in Development, Validation, and Exploitation of QSAR Models (2010) (8)
- Correction: QSAR without borders. (2020) (8)
- Identification of Tumor-Specific MRI Biomarkers Using Machine Learning (ML) (2021) (7)
- Designing focused libraries for drug discovery: Hit to lead to drug (2002) (7)
- Inter-Modular Linkers play a crucial role in governing the biosynthesis of non-ribosomal peptides (2019) (6)
- Visualization Environment for Federated Knowledge Graphs: Development of an Interactive Biomedical Query Language and Web Application Interface (2020) (6)
- Integrated Chemo- and Bioinformatics Approaches to Virtual Screening (2009) (6)
- A Bag of Tricks for Automated De Novo Design of Molecules with the Desired Properties: Application to EGFR Inhibitor Discovery (2021) (6)
- Generalized linear response method: Application to hydration free energy calculations (1999) (5)
- Combinatorial QSAR Modeling of P-Glycoprotein Substrates. (2006) (5)
- Relative free energies of folding and refolding of model secondary structure elements in aqueous solution (1994) (5)
- “ Everything Out ” Validation Approach for Qsar Models of Chemical Mixtures (2014) (5)
- Joint Virtual Special Issue on Computational Toxicology (2020) (5)
- QSAR/QSPR Revisited (2018) (5)
- A Biomedical Knowledge Graph System to Propose Mechanistic Hypotheses for Real-World Environmental Health Observations: Cohort Study and Informatics Application (2020) (5)
- COVID-KOP: integrating emerging COVID-19 data with the ROBOKOP database (2020) (5)
- Knowledge-based approaches to drug discovery for rare diseases. (2021) (5)
- The Development of Novel Chemical Fragment‐Based Descriptors Using Frequent Common Subgraph Mining Approach and Their Application in QSAR Modeling (2014) (5)
- Rapid protein structure classification using one-dimensional structure profiles on the bioSCAN parallel computer (1995) (4)
- Antitumor Agents. Part 183. Syntheses, Conformational Analyses, and Antitubulin Activity of Allothiocolchicinoids. (1998) (4)
- Calculation of the Relative Binding Affinity of Enzyme Inhibitors Using the Generalized Linear Response Method. (2006) (4)
- Chemistry-Wide Association Studies (CWAS): A Novel Framework for Identifying and Interpreting Structure-Activity Relationships (2018) (4)
- Quantitative Structure-Price Relationship (QS$R) Modeling and the Development of Economically Feasible Drug Discovery Projects (2019) (4)
- Chapter 10:Integrated Chemo- and Bioinformatics Approaches to Virtual Screening (2008) (4)
- Predicting Adverse Drug Effects from Literature- and Database-Mined Assertions (2018) (4)
- Crowdsourced identification of multi-target kinase inhibitors for RET- and TAU- based disease: The Multi-Targeting Drug DREAM Challenge (2021) (4)
- Materials Informatics. (2018) (4)
- HiT QSAR Study of Antivirals’ Bioavailability (2009) (3)
- COVID-19 Knowledge Extractor (COKE): A Curated Repository of Drug–Target Associations Extracted from the CORD-19 Corpus of Scientific Publications on COVID-19 (2021) (3)
- Conserved coronavirus proteins as targets of broad-spectrum antivirals (2022) (3)
- Defining clinical outcome pathways. (2022) (3)
- Analyzing the Systems Biology Effects of COVID-19 mRNA Vaccines to Assess Their Safety and Putative Side Effects (2022) (3)
- Modernization of Enoxaparin Molecular Weight Determination Using Homogeneous Standards (2017) (3)
- Activity prediction and identification of mis‐annotated chemical compounds using extreme descriptors (2016) (3)
- Novel ZE-Isomerism Descriptors Derived from Molecular Topology and Their Application to QSAR Analysis. (2002) (3)
- Energetic decomposition of the alpha-helix-coil equilibrium of a dynamic model system. (1996) (3)
- Rational design of a targeted combinatorial chemical library with opiatelike activity (1998) (3)
- Cheminformatics and drug discovery (2006) (3)
- Fishing out the signal in polypharmacological high-throughput screening data using novel navigator cheminformatics software (2014) (2)
- Repurposing of existing vaccines for personalized prevention of Alzheimer’s disease: Vaccination against pneumonia may reduce AD risk depending on genotype (2020) (2)
- Quantitative Nanostructure–Activity Relationships: From Unstructured Data to Predictive Models for Designing Nanomaterials with Controlled Properties (2014) (2)
- A decoy heterotrimeric Gα protein has substantially reduced nucleotide binding but retains nucleotide-independent interactions with its cognate RGS protein and Gβγ dimer (2019) (2)
- Universal Fragment Descriptors for Predicting Electronic and Mechanical Properties of Inorganic Crystals (2017) (2)
- Potential of short-term biological assays to quantitatively predict chronic toxicity (2013) (2)
- Novel computational models offer alternatives to animal testing for assessing eye irritation and corrosion potential of chemicals (2021) (2)
- Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite (2021) (2)
- Generative and reinforcement learning approaches for the automated de novo design of bioactive compounds (2022) (2)
- Computational Tools for ADMET Profiling (2018) (2)
- [Iodine-containing hormones--dipole modifiers of phospholipid membranes]. (1984) (2)
- Multi-Descriptor Read Across (MuDRA): a simple and transparent approach for developing accurate QSAR models (2021) (1)
- Comparison of applicability domains of QSAR models: application to the modelling of the environmental toxicity against Tetrahymena pyriformis (2008) (1)
- Explaining Drug-Discovery Hypotheses Using Knowledge-Graph Patterns (2021) (1)
- Pre-conditioning integer programs using column basis reduction and geometry and topology of protein structure (2004) (1)
- Analyzing Protein Structure Using Almost-Delaunay Tetrahedra (2003) (1)
- Small Molecule Antiviral Compound Collection (SMACC): a database to support the discovery of broad-spectrum antiviral drug molecules (2022) (1)
- Graph representation of molecular datasets: applications to dataset visualization and comparison using graph indices (2009) (1)
- Structure-based function inference using protein family-specific data (2006) (1)
- Data Mining Meets Machine Learning: A Novel ANN‐based Multi‐body Interaction Docking Scoring Function (MBI‐score) Based on Utilizing Frequent Geometric and Chemical Patterns of Interfacial Atoms in Native Protein‐ligand Complexes (2022) (1)
- COVID-19 Knowledge Extractor (COKE): a tool and a web portal to extract drug - target protein associations from the CORD-19 corpus of scientific publications on COVID-19 (2020) (1)
- Allosteric binders of ACE2 are promising anti-SARS-CoV-2 agents (2022) (1)
- Surely you are joking, Mr Docking! (2023) (1)
- Novel Classification of Mono-Molecular Odorants using Standardized Semantic Profiles (2022) (1)
- SEMI-EMPIRICAL CALCULATIONS OF INTRAMOLECULAR ACYL TRANSFER IN CIS-ENOLS OF O-AROYL ACETYLACETONES (1995) (1)
- A semantic similarity based methodology for predicting protein-protein interactions: Evaluation with P53-interacting kinases (2020) (1)
- Computer Aided Drug Design (2001) (1)
- 1 Analyzing Protein Structure using Almost-Delaunay Tetrahedra (2004) (1)
- Text Mining to Identify and Extract Novel Disease Treatments From Unstructured Datasets (2020) (1)
- Structure Based Identification of Protein Family Signatures for Function Annotation (2005) (1)
- Energetics of enzyme stability: Response from Carter, Tropsha and Edgell (2002) (1)
- Nanomaterial Registry: present and future (2016) (1)
- New tool for the interrogation of macromolecular structure (2005) (1)
- Dataset Modelability by QSAR: Continuous Response Variable (2021) (1)
- The Twenty-Second International Conference on Antiviral Research (2009) (1)
- Use of the Open ROBOKOP Knowledge Graph-Based Application to Provide Mechanistic Explanations for Observed Associations between Environmental Exposures and Immune-Mediated Diseases (2020) (1)
- A Biomedical Knowledge Graph System to Propose Mechanistic Hypotheses for Real-World Environmental Health Observations: Cohort Study and Informatics Application (Preprint) (2020) (0)
- Using natural language processing to predict oral cancer risk with dental pathology notes¬¬ (2022) (0)
- Chemistry, information and Frank: a tribute to Frank Brown (2018) (0)
- Compact Walks: Taming Knowledge-Graph Embeddings with Domain- and Task-Specific Pathways (2022) (0)
- Combinatorial QSAR of Ambergris Fragrance Compounds. (2004) (0)
- Chemistry-wide association studies (CWAS) to determine joint toxicity effects of co-occurring chemical features (2014) (0)
- Rapid Determination of Local Structural Features Common to a Set of Proteins (2005) (0)
- Visualization Environment for Federated Knowledge Graphs: Development of an Interactive Biomedical Query Language and Web Application Interface (Preprint) (2020) (0)
- [Structure-activity relationship in the series of muscarinic acetylcholine receptor antagonists: four types of antagonist-receptor binding]. (1985) (0)
- [Structure-activity relationship in the series of muscarinic acetylcholine receptor agonists: three types of agonist-receptor complexes]. (1985) (0)
- HIV-1 Protease Function and Structure Studies with the Simplicial Neighborhood Analysis of Protein Packing (SNAPP) Method (2009) (0)
- Repurposing Quaternary Ammonium Compounds as Potential Treatments for COVID-19 (2020) (0)
- Drugging Protein-Protein Interfaces of a Supramolecular Assembly as a Means to Overcome Resistance to Active Site Thymidylate Synthase Inhibitors (2020) (0)
- Letter from the Editors (2015) (0)
- Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite (2021) (0)
- Thermomechanical properties in the AFLOW distributed database (2017) (0)
- TEXT MINING OF THE PEOPLE's PHARMACY RADIO SHOW TRANSCRIPTS CAN IDENTIFY NOVEL DRUG REPURPOSING HYPOTHESES (2022) (0)
- ZINC Express: A Virtual Assistant for Purchasing Compounds Annotated in the ZINC Database (2021) (0)
- Moving Towards FAIR Data Practices in Pharmacy Education (2021) (0)
- Identification of Putative Skin Sensitizers Using QSAR Models (2014) (0)
- Allosteric Binders of ACE2 Are Promising Anti-SARS-CoV-2 Agents (2022) (0)
- Rational Combinatorial Library Design. Part 2. Rational Design of Targeted Combinatorial Peptide Libraries Using Chemical Similarity Probe and the Inverse QSAR Approaches. (1998) (0)
- Correction to "Synthesis and Structure-Activity Relationships of DCLK1 Kinase Inhibitors Based on a 5,11-Dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one Scaffold". (2020) (0)
- Development and application of novel computational approaches for computer-assisted drug design (cadd) and protein modeling (2005) (0)
- Collaborative QSAR analysis of Ames mutagenicity (2011) (0)
- Human Intestinal Transporter Database: QSAR Modeling and Virtual Profiling of Drug Uptake, Efflux and Interactions (2012) (0)
- Rational Combinatorial Library Design. Part 3. Simulated Annealing Guided Evaluation (SAGE) of Molecular Diversity: A Novel Computational Tool for Universal Library Design and Database Mining. (1999) (0)
- HIV Pharmacology Data Repository (PDR): Setting the New Information Sharing Standard for Pharmacokinetic Studies (2023) (0)
- Workflow for Domain- and Task-Sensitive Curation of Knowledge Graphs, with Use Case of DRKG (2022) (0)
- Session Introduction: Biogeometry: Applications of Computational Geometry to Molecular Structure (2005) (0)
- Future Papers. (1998) (0)
- PreS/MD: Predictor of Sensitization hazard for chemical substances released from Medical Devices. (2022) (0)
- [Configuration and properties of a binding site for thyroid hormones on a specific receptor]. (1984) (0)
- Efficient Design of Peptide-Binding Polymers Using Active Learning Approaches (2021) (0)
- Applications of machine learning and artificial intelligence to designing chemicals and materials with the desired properties (2018) (0)
- A Systems Biology Workflow for Drug and Vaccine Repurposing: Identifying Small-molecule BCG Mimics to Prevent COVID-19 Mortality (2020) (0)
- Data Sharing and the Electronic NanoBook (eNanobook) (2017) (0)
- Integrated approach to elucidate metal-implant related adverse outcome pathways. (2022) (0)
- The Use of Pseudo-Equilibrium Constant Affords Improved QSAR Models of Human Plasma Protein Binding (2013) (0)
- MOL2NET-07, Conference on Molecular, Biomedical, and Computational Sciences and Engineering, ISSN: 2624-5078, MDPI SciForum, Basel, Switzerland, 2021, 7th ed. (2021) (0)
- Abstract A64: Human epidermal growth factor receptor 2 (HER2) directly binds and activates focal adhesion kinase (FAK) to promote oncogenesis (2015) (0)
- A Systems Biology Workflow for Drug and Vaccine Repurposing: Identifying Small-molecule BCG Mimics to Protect from COVID-19 (2020) (0)
- The Rare Disease InfoHub Portal: Actionable Knowledge Appropriately Delivered (2021) (0)
- Uncommon Data Sources for QSAR Modeling (2018) (0)
- Advantage of 2D‐QSAR in the discovery of novel protein geranylgeranyltransferase inhibitor (GGTI) scaffolds (2008) (0)
- PreSS/MD: Predictor of Skin Sensitization Caused by Chemicals Leaching from Medical Devices (2022) (0)
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Other Resources About Alexander Tropsha
What Schools Are Affiliated With Alexander Tropsha?
Alexander Tropsha is affiliated with the following schools:
- Rensselaer Polytechnic Institute
- University of Insubria
- Kazan Federal University
- University of Oxford
- University of Houston
- Georgetown University
- Purdue University
- University of North Carolina at Chapel Hill
- University of California, San Francisco
- New York University
- University of Vienna
- Moscow State University
