Johann Gasteiger
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German chemist
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Chemistry
Why Is Johann Gasteiger Influential?
(Suggest an Edit or Addition)According to Wikipedia, Johann Gasteiger is a German Chemist and a Chemoinformatician on which he wrote and edited various books. Life Johann Gasteiger studied Chemistry at Ludwig Maximilian University of Munich, ETH Zurich and University of Zurich. He obtained his PhD in Organic Chemistry at Ludwig Maximilian University of Munich in 1971 with Professor Rolf Huisgen. After Postdoc at the University of California, Berkeley until 1972, he was an assistant professor at Technical University of Munich and received his Habilitation in 1979 under the mentorship of Professor Ivar Ugi. From 1994 until 2007 he was a professor at University of Erlangen–Nuremberg in the "Computer-Chemie-Centrum", which he cofounded. In 1997, Johann Gasteiger founded the company Molecular Networks, which distributes software developed at the Computer-Chemie-Centrum.
Johann Gasteiger'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
- ITERATIVE PARTIAL EQUALIZATION OF ORBITAL ELECTRONEGATIVITY – A RAPID ACCESS TO ATOMIC CHARGES (1980) (3408)
- Virtual Computational Chemistry Laboratory – Design and Description (2005) (1332)
- QSAR modeling: where have you been? Where are you going to? (2014) (1232)
- Encyclopedia of computational chemistry (1998) (738)
- Neural networks in chemistry and drug design (1999) (684)
- Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures (1994) (567)
- Neural networks: A new method for solving chemical problems or just a passing phase? (1991) (529)
- Neural Networks for Chemists: An Introduction (1993) (521)
- Automatic generation of 3D-atomic coordinates for organic molecules (1990) (456)
- A new model for calculating atomic charges in molecules (1978) (419)
- Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information (2011) (375)
- FROM ATOMS AND BONDS TO THREE-DIMENSIONAL ATOMIC COORDINATES : AUTOMATIC MODEL BUILDERS (1993) (370)
- Electronegativity equalization: application and parametrization (1985) (358)
- The Coding of the Three-Dimensional Structure of Molecules by Molecular Transforms and Its Application to Structure-Spectra Correlations and Studies of Biological Activity (1996) (300)
- Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks (1995) (288)
- Deriving the 3D structure of organic molecules from their infrared spectra (1999) (259)
- Multivariate structure‐activity relationships between data from a battery of biological tests and an ensemble of structure descriptors: The PLS method (1984) (241)
- Chemoinformatics: A Textbook (2003) (233)
- Chemical Information in 3D Space (1996) (170)
- Prediction of 1H NMR chemical shifts using neural networks. (2002) (155)
- Structure and reaction based evaluation of synthetic accessibility (2007) (146)
- New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling (2015) (134)
- Handbook of Chemoinformatics (2003) (134)
- Locating Biologically Active Compounds in Medium-Sized Heterogeneous Datasets by Topological Autocorrelation Vectors: Dopamine and Benzodiazepine Agonists (1996) (127)
- A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolution of Median Molecules (2004) (127)
- Prediction of Aqueous Solubility of Organic Compounds Based on a 3D Structure Representation (2003) (125)
- Prediction of proton magnetic resonance shifts: The dependence on hydrogen charges obtained by iterative partial equalization of orbital electronegativity (1981) (112)
- Computer‐Assisted Planning of Organic Syntheses: The Second Generation of Programs (1996) (106)
- Classification of multicomponent analytical data of olive oils using different neural networks (1994) (106)
- REPRESENTATION OF MOLECULAR ELECTROSTATIC POTENTIALS BY TOPOLOGICAL FEATURE MAPS (1994) (104)
- Calculation of the Charge Distribution in Conjugated Systems by a Quantification of the Resonance Concept (1985) (94)
- New Applications of Computers in Chemistry (1979) (87)
- Chemoinformatics: a new field with a long tradition (2006) (83)
- Neural networks and genetic algorithms in drug design (2001) (81)
- The comparison of geometric and electronic properties of molecular surfaces by neural networks: Application to the analysis of corticosteroid-binding globulin activity of steroids (1996) (81)
- Hash codes for the identification and classification of molecular structure elements (1994) (80)
- Superposition of Three-Dimensional Chemical Structures Allowing for Conformational Flexibility by a Hybrid Method (1998) (79)
- Ligand-Based Models for the Isoform Specificity of Cytochrome P450 3A4, 2D6, and 2C9 Substrates (2007) (77)
- Canonical Numbering and Constitutional Symmetry (1977) (76)
- Infrared Spectra Simulation of Substituted Benzene Derivatives on the Basis of a 3D Structure Representation. (1997) (75)
- A new treatment of chemical reactivity: Development of EROS, an expert system for reaction prediction and synthesis design (1987) (74)
- Use of the Kohonen neural network for rapid screening of ex vivo anti-HIV activity of styrylquinolines. (2002) (74)
- Neural networks with counter-propagation learning strategy used for modelling (1995) (72)
- A combined application of two different neural network types for the prediction of chemical reactivity (1993) (71)
- Knowledge Discovery in Reaction Databases: Landscaping Organic Reactions by a Self-Organizing Neural Network (1997) (68)
- Residual electronegativity - an empirical quantification of polar influences and its application to the proton affinity of amines (1983) (67)
- EROS A computer program for generating sequences of reactions (1978) (67)
- Prediction of mass spectra from structural information (1992) (66)
- QUANTITATIVE MODELS OF GAS-PHASE PROTON-TRANSFER REACTIONS INVOLVING ALCOHOLS, ETHERS, AND THEIR THIO ANALOGS. CORRELATION ANALYSES BASED ON RESIDUAL ELECTRONEGATIVITY AND EFFECTIVE POLARIZABILITY (1984) (65)
- Sesquiterpene lactone-based classification of three Asteraceae tribes: a study based on self-organizing neural networks applied to chemosystematics. (2005) (65)
- Assessing Similarity and Diversity of Combinatorial Libraries by Spatial Autocorrelation Functions and Neural Networks (1996) (61)
- Prediction of pKa Values for Aliphatic Carboxylic Acids and Alcohols with Empirical Atomic Charge Descriptors (2006) (58)
- The generation of 3D models of host-guest complexes (1992) (57)
- Quantification of effective polarisability. Applications to studies of X-ray photoelectron spectroscopy and alkylamine protonation (1984) (55)
- Chemoinformatics: Achievements and Challenges, a Personal View (2016) (55)
- Comparison of Multilabel and Single-Label Classification Applied to the Prediction of the Isoform Specificity of Cytochrome P450 Substrates (2009) (54)
- Representation of the constitutional and stereochemical features of chemical systems in the computer assisted design of syntheses (1974) (54)
- Enabling the exploration of biochemical pathways. (2004) (52)
- New Description of Molecular Chirality and Its Application to the Prediction of the Preferred Enantiomer in Stereoselective Reactions (2001) (52)
- Self-organizing maps for identification of new inhibitors of P-glycoprotein. (2007) (51)
- The Use of Self-organizing Neural Networks in Drug Design (2002) (50)
- Development of a structural model for NF-kappaB inhibition of sesquiterpene lactones using self-organizing neural networks. (2006) (50)
- The Principle of Minimum Chemical Distance (PMCD) (1980) (50)
- Neural networks as data mining tools in drug design (2003) (49)
- Impact of Conformational Flexibility on Three-Dimensional Similarity Searching Using Correlation Vectors (2006) (48)
- An Algorithm for the Perception of Synthetically Important Rings (1979) (48)
- Prediction of Aqueous Solubility of Organic Compounds by Topological Descriptors (2003) (47)
- Finding the 3D structure of a molecule in its IR spectrum (1997) (46)
- Simulation of Organic Reactions: From the Degradation of Chemicals to Combinatorial Synthesis (2000) (46)
- Sweet and Bitter Compounds: Structure and Taste Relationship (1979) (46)
- Of molecules and humans. (2006) (45)
- Prediction of enantiomeric selectivity in chromatography. Application of conformation-dependent and conformation-independent descriptors of molecular chirality. (2002) (44)
- Overcoming the Limitations of a Connection Table Description: A Universal Representation of Chemical Species (1997) (43)
- The Anesthetic Activity and Toxicity of Halogenated Ethyl Methyl Ethers, a Multivariate QSAR Modelled by PLS (1985) (42)
- A novel workflow for the inverse QSPR problem using multiobjective optimization (2006) (42)
- Uncovering metabolic pathways relevant to phenotypic traits of microbial genomes (2009) (42)
- Prediction of enantiomeric excess in a combinatorial library of catalytic enantioselective reactions. (2005) (41)
- Prediction of three-dimensional molecular structures using information from infrared spectra (2000) (41)
- Handbook of chemoinformatics : from data to knowledge in 4 volumes (2003) (39)
- A Collection of Computer Methods for Synthesis Design and Reaction Prediction (2010) (38)
- Classification of Organic Reactions: Similarity of Reactions Based on Changes in the Electronic Features of Oxygen Atoms at the Reaction Sites1 (1998) (38)
- Combining Chemoinformatics with Bioinformatics: In Silico Prediction of Bacterial Flavor-Forming Pathways by a Chemical Systems Biology Approach “Reverse Pathway Engineering” (2014) (38)
- Virtual screening applications: a study of ligand-based methods and different structure representations in four different scenarios (2007) (38)
- The Principle of Minimum Chemical Distance and the Principle of Minimum Structure Change (1982) (36)
- Second-generation de novo design: a view from a medicinal chemist perspective (2009) (35)
- The beauty of molecular surfaces as revealed by self-organizing neural networks. (1994) (35)
- Linear and nonlinear functions on modeling of aqueous solubility of organic compounds by two structure representation methods (2004) (35)
- Similarity concepts for the planning of organic reactions and syntheses (1992) (35)
- HORACE: An automatic system for the hierarchical classification of chemical reactions (1994) (34)
- Use of Structure Descriptors To Discriminate between Modes of Toxic Action of Phenols (2005) (34)
- The central role of chemoinformatics (2006) (34)
- A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolution of Median Molecules. (2004) (34)
- Automated derivation of reaction rules for the EROS 6.0 system for reaction prediction (1991) (33)
- Electrostatic interactions in molecular mechanics (MM2) calculations via PEOE partial charges I. Haloalkanes (1988) (33)
- Empirical Methods for the Calculation of Physicochemical Data of Organic Compounds (1988) (33)
- New empirical models of substituent polarisability and their application to stabilisation effects in positively charged species (1983) (32)
- Ligand-Based Virtual Screening by Novelty Detection with Self-Organizing Maps (2007) (32)
- Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information (2011) (32)
- JCAMP-CS: A Standard Exchange Format for Chemical Structure Information in Computer-Readable Form (1991) (31)
- Comparison of Different Classification Methods Applied to a Mode of Toxic Action Data Set (2004) (31)
- Computer-assisted synthesis and reaction planning in combinatorial chemistry (2000) (30)
- Automatic Determination of Reaction Mappings and Reaction Center Information. 2. Validation on a Biochemical Reaction Database (2008) (30)
- Prediction of 1 H NMR Chemical Shifts Using Neural Networks (29)
- Investigations of Enzyme-Catalyzed Reactions Based on Physicochemical Descriptors Applied to Hydrolases (2009) (29)
- Chirality Codes and Molecular Structure (2004) (28)
- Checking the projection display of multivariate data with colored graphs. (1997) (28)
- Models for the representation of knowledge about chemical reactions (1990) (28)
- Robust modelling of solubility in supercritical carbon dioxide using Bayesian methods. (2010) (27)
- Sesquiterpene Lactones-Based Classification of the Family Asteraceae Using Neural Networks and k-Nearest Neighbors (2007) (27)
- The de novo design of median molecules within a property range of interest (2004) (27)
- The comparison of molecular surfaces by neural networks and its applications to quantitative structure activity studies (1998) (27)
- Mining High-Throughput Screening Data of Combinatorial Libraries: Development of a Filter to Distinguish Hits from Nonhits (2004) (26)
- Chemistry in Times of Artificial Intelligence (2020) (25)
- Automatic estimation of heats of atomization and heats of reaction (1979) (25)
- COMDECOM: Predicting the Lifetime of Screening Compounds in DMSO Solution (2009) (25)
- The Determination of Maximum Common Substructures by a Genetic Algorithm: Application in Synthesis Design and for the Structural Analysis of Biological Activity (1994) (25)
- Neural nets for mass and vibrational spectra (1993) (23)
- ChemInform - an integrated information system on chemical reactions (1990) (22)
- The Search for the Spatial and Electronic Requirements of a Drug (2000) (21)
- Extension of the method of iterative partial equalization of orbital electronegativity to small ring systems (1983) (21)
- Computer-assisted reaction prediction and synthesis design (1990) (21)
- Virtual Computational Chemistry Laboratory (VCCLAB) (2006) (21)
- Automatic estimation of ring strain energies (1978) (21)
- Computer-assisted prediction of the degradation of chemicals: hydrolysis of amides and benzoylphenylureas (1995) (20)
- Exploring Potency and Selectivity Receptor Antagonist Profiles Using a Multilabel Classification Approach: The Human Adenosine Receptors as a Key Study (2009) (20)
- Comparison of structurally different allosteric modulators of muscarinic receptors by self-organizing neural networks. (1996) (20)
- Classification of Mixtures of Chinese Herbal Medicines Based on a Self‐organizing Map (SOM) (2016) (20)
- Mapping the Electrostatic Potential of Muscarinic and Nicotinic Agonists with Artificial Neural Networks (1994) (20)
- Similarity Perception of Reactions Catalyzed by Oxidoreductases and Hydrolases Using Different Classification Methods (2010) (20)
- IGERS: inferring Gibbs energy changes of biochemical reactions from reaction similarities. (2010) (20)
- Modeling chemical reactions for drug design (2007) (19)
- Physicochemical effects in the representation of molecular structures for drug designing. (2003) (19)
- Chemoinformatics - An Important Scientific Discipline (2006) (18)
- Applications of integrated data mining methods to exploring natural product space for acetylcholinesterase inhibitors. (2010) (18)
- Self-organizing neural networks for screening and development of novel artificial sweetener candidates. (2000) (18)
- 3D Structure Generation and Conformational Searching (2003) (18)
- A quantitative structure--activity relationship model for the intrinsic activity of uncouplers of oxidative phosphorylation. (2005) (18)
- On the topology distortion in self-organizing feature maps (1993) (17)
- 9-Thiabicyclo[4.2.1]nona-2,4,7-triene 9,9-dioxide (1972) (17)
- Comparative Evaluation of Chemical and Environmental Online and CD-ROM Databases (2000) (17)
- Software Development in Chemistry, 4 (1990) (17)
- From van't Hoff to unified perspectives in molecular structure and computer oriented representation (1974) (17)
- Simple method for the prediction of the separation of racemates with high-performance liquid chromatography on Whelk-O1 chiral stationary phase. (2008) (17)
- Molecular Modeling of Fullerene Dendrimers (2000) (17)
- Computer Representation of Chemical Compounds (2015) (16)
- Prediction of pKa Values for Aliphatic Carboxylic Acids and Alcohols with Empirical Atomic Charge Descriptors. (2007) (16)
- The deductive solution of chemical problems by computer programs on the basis of a mathematical model of chemistry (1978) (16)
- Cheminformatics: Computing target complexity. (2015) (16)
- Self-consistent field calculations of hole states of carbon monoxide. Electron density functions by computer graphics (1974) (16)
- Explorations into modeling human oral bioavailability. (2008) (16)
- Organic Reactions Classified by Neural Networks: Michael Additions, Friedel–Crafts Alkylations by Alkenes, and Related Reactions† (1996) (16)
- Modeling anti-Trypanosoma cruzi Activity of N-Oxide Containing Heterocycles (2008) (15)
- An algorithm for estimating heats of reaction (1978) (15)
- Comparative molecular surface analysis (CoMSA) for virtual combinatorial library screening of styrylquinoline HIV-1 blocking agents. (2006) (15)
- COMPUTER-ASSISTED DESIGN OF SYNTHESES FOR HETEROCYCLIC COMPOUNDS (1995) (14)
- De novo design and synthetic accessibility (2007) (14)
- Correlation analyses of the aqueous-phase acidities of alcohols and gem-diols, and of carbonyl hydration equilibria using electronic and structural parameters (1986) (14)
- Synthetic applications of 2-chlorooxiranes: preparation of thiazoles, dihydrothiazoles and selenazoles (1981) (14)
- Neural networks and modelling in chemistry (1992) (14)
- Fingal: A Novel Approach to Geometric Fingerprinting and a Comparative Study of Its Application to 3D‐QSAR Modelling (2005) (14)
- Ligand‐Based Models for the Isoform Specificity of Cytochrome P450 3A4, 2D6, and 2C9 Substrates. (2007) (14)
- How Do Graph Networks Generalize to Large and Diverse Molecular Systems? (2022) (14)
- Encoding Absolute Configurations with Chiral Enantiophore Descriptors. Application to the Order of Elution of Enantiomers in Liquid Chromatography (2008) (13)
- Elucidating chemical reactivity by pattern recognition methods (1986) (13)
- InfVis - Platform-Independent Visual Data Mining of Multidimensional Chemical Data Sets (2005) (13)
- Hierarchical classification as an aid to database and hit-list browsing (1994) (12)
- How robust are modern graph neural network potentials in long and hot molecular dynamics simulations? (2022) (12)
- ChemStable: a web server for rule-embedded naïve Bayesian learning approach to predict compound stability (2014) (12)
- A quantitative description of fundamental polar reaction types. Proton- and hydride-transfer reactions connecting alcohols and carbonyl compounds in the gas phase (1986) (12)
- Molecular descriptor data explain market prices of a large commercial chemical compound library (2016) (11)
- A Representation of p Systems for Efficient Computer Manipulation (1979) (11)
- A unified approach to exposure assessment by computer models for degradation reactions and soil accumulation: The triazine herbicide example (1999) (11)
- Neural networks as valuable tools to differentiate between sesquiterpene lactones' inhibitory activity on serotonin release and on NF-kappaB. (2008) (11)
- The 2-Chlorooxirane–α-Chloroketone Reactivity Spectrum† (1981) (11)
- The WODCA System (1990) (10)
- S. Fliszár: Charge Distributions and Chemical Effects, Springer Verlag, Berlin, Heidelberg, New York, Tokyo 1983. 205 Seiten, Preis: DM 115,–. (1984) (10)
- An environmental perspective on large-scale genome clustering based on metabolic capabilities (2008) (10)
- The Primary Step in the Halogenation of Cyclooctatetraene (1972) (10)
- Critical evaluation of additivity schemes for estimating heats of atomization (1979) (10)
- Automatic Extraction of Chemical Knowledge from Organic Reaction Data: Addition of Carbon-Hydrogen Bonds to Carbon-Carbon Double Bonds (1995) (10)
- A quantitative empirical treatment of 13C NMR chemical shift variations on successive substitution of methane by halogen atoms (1985) (9)
- A QSAR Study on a Set of 105 Flavonoid Derivatives Using Descriptors Derived From 3D Structures (2002) (9)
- GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets (2022) (8)
- Evaluation of Molecular Surface Properties Using a Kohonen Neural Network (1996) (8)
- On the Misinterpretation of Our Algorithm for the Perception of Constitutional Symmetry (1979) (8)
- 1,4-Cycloadditionen des Tetracyanäthylens an Methoxy- und Phenoxy-cyclooctatetraen (1972) (8)
- Design and Analysis of a Combinatorial Library of HEPT Analogues: Comparison of Selection Methodologies and Inspection of the Actually Covered Chemical Space (2003) (8)
- Computer Programs for the Deductive Solution of Chemical Problems on the Basis of a Mathematical Model of Chemistry (1977) (8)
- Elucidation of reactions in the mass spectrometer (1992) (8)
- Structure-based predictions of 1H NMR chemical shifts of sesquiterpene lactones using neural networks (2004) (7)
- Molecular modeling and X-ray analysis for a structure taste study of α-arylsulfonylalkanoic acids (1997) (7)
- Rapid empirical calculation of the first (n or π) ionization potential of organic molecules (1993) (7)
- Multilabeled Classification Approach To Find a Plant Source for Terpenoids (2008) (7)
- Analysis of the reactivity of single bonds in aliphatic molecules by statistical and pattern recognition methods (1993) (7)
- Augmenting Connectivity Information by Compound Name Parsing: Automatic Assignment of Stereochemistry and Isotope Labeling (1995) (6)
- Multidimensional explorations into chemical reactivity: the reactivity space (1988) (6)
- Decision support systems for chemical structure representation, reaction modeling, and spectra simulation (2002) (6)
- Variation of the oxime function of bispyridinium-type allosteric modulators of M2-cholinoceptors. (1995) (6)
- Multilabeled Classification Approach to Find a Plant Source for Terpenoids. (2008) (6)
- Solved and Unsolved Problems of Chemoinformatics (2014) (6)
- Self-organizing maps for the classification of gallic acylate polyphenols as HSV-1 inhibitors. (2014) (6)
- Query Generation to Search for Inhibitors of Enzymatic Reactions (2006) (6)
- 1,4‐Cycloaddition of Tetracyanoethylene to Methoxy‐ and Phenoxy‐cyclooctatetraene (1972) (6)
- A combined application of reaction prediction and infrared spectra simulation for the identification of degradation products of s-triazine herbicides. (2001) (6)
- Computer‐Assisted Reaction Prediction and Synthesis Design (1991) (5)
- The performance of radial distribution function based descriptors in the chemoinformatic studies of HIV-1 protease. (2020) (5)
- Drug Discovery: An Overview (2018) (5)
- Some solved and unsolved problems of chemoinformatics (2014) (5)
- EROS 6.0, a Knowledge Based System for Reaction Prediction — Application to the Regioselectivity of the Diels-Alder Reaction (1990) (5)
- Prediction of Physicochemical Properties of Compounds (2018) (5)
- NEW FIELDS OF APPLICATION FOR COMPUTERS IN CHEMISTRY (1979) (5)
- The use of self-organising neural networks in dye design (2001) (5)
- Computer-Assisted Planning of Organic Syntheses: The Second Generation of Programs (1996) (5)
- Diastereospecific synthesis of fungicidal threo- and erythro-α-hydroxy aminals (1985) (5)
- Analyzing Biochemical Pathways Using Neural Networks and Genetic Algorithms (2006) (4)
- Automatische Erzeugung pericyclischer Reaktionen/Automatic Generation of Pericyclic Reactions (1979) (4)
- Internet-assisted exercises in structural analysis (2001) (4)
- Chemical structure representation for information exchange (2002) (3)
- Augmenting Connectivity Information by Compound Name Parsing: Automatic Assignment of Stereochemistry and Isotope Labeling. (1995) (3)
- Elucidation of chemical reactivity using an associative memory system (1993) (3)
- THERESA - a new reaction database-driven tool for stepwise retrosynthetic analysis (2008) (3)
- Cis-trans isomerization of 8-chlorohomotropylium salts and 7,8-dichlorocycloocta-1,3,5-triene (1972) (3)
- Scoring Ligand Efficiency: Potency, Ligand Efficiency and Product Ligand Efficiency within Big Data Landscape (2019) (3)
- Mining High-Throughput Screening Data of Combinatorial Libraries: Development of a Filter to Distinguish Hits from Nonhits. (2004) (3)
- Towards the Automatic Generation of a Mass Spectrum from the Structure of a Compound (1990) (3)
- Umlagerung von α‐Arylhydrazono‐2,5‐dihydro‐2‐thiazolessigsäureestern unter nucleophilem Angriff (1982) (3)
- Nucleophilic Substitution at a Saturated Carbon Atom with Retention of Configuration: The Reaction of trans‐2‐Halo‐3‐tert‐butyloxiranes with Phenolates. (1986) (3)
- Shaping the future of safer innovative drugs in Europe (2011) (3)
- Prediction of Chemical Reactivity and Design of Organic Synthesis (1988) (3)
- A Hierarchy of Structure Representations (2008) (3)
- Steroid binding by antibodies and artificial receptors: Exploration of theoretical methods to determine the origins of binding affinities and specificities (2000) (3)
- Chirality Codes and Molecular Structure. (2004) (3)
- Comparative Evaluation of Chemical and Environmental Online and CD-ROM Databases. (2000) (3)
- REACTION OF 2‐CHLOROOXIRANES WITH PHOSPHITES AND PHOSPHINES: A NEW ROUTE TO β‐CARBONYLPHOSPHONIC ESTERS AND PHOSPHONIUM SALTS (1982) (2)
- Calculation of Heats of Formation for Organic Radicals and Cations (1991) (2)
- QUANTIFICATION OF EFFECTIVE POLARIZABILITY. APPLICATIONS TO STUDIES OF X-RAY PHOTOELECTRON SPECTROSCOPY AND ALKYLAMINE PROTONATION (1984) (2)
- Molecular heterogeneity of growth hormone: transcriptional variants and translational modifications (1989) (2)
- The formation of 8-substituted homotropylium salts from cycloocta-1,3,5-triene derivatives (1972) (2)
- Molecular Design (2007) (2)
- A Quantitative Description of Fundamental Polar Reaction Types. (1986) (2)
- 9 – ELECTRONIC SCREENING: LEAD FINDING FROM DATABASE MINING (2003) (2)
- Query Generation to Search for Inhibitors of Enzymatic Reactions. (2007) (2)
- New Description of Molecular Chirality and Its Application to the Prediction of the Preferred Enantiomer in Stereoselective Reactions. (2001) (2)
- Scoring ligand efficiency (2019) (2)
- SYNTHESIS AND ACYLATION OF 2-(2,5-DIHYDRO-1,3-THIAZOL-2-YL)-2-(PHENYLHYDRAZONO)ACETIC ACID ESTERS (1981) (2)
- Beyond the hyperactive molecule: search, salvage and visualization of chemical information from the Internet. (1996) (2)
- Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds (2022) (2)
- The Scope of Chemoinformatics (2008) (2)
- Quantifying intrinsic chemical reactivity of molecular structural features for protein binding and reactive toxicity, using the MOSES chemoinformatics system (2012) (2)
- Synthesis Planning based upon the Similarity of Chemical Structures (1991) (2)
- Computer Programs for the Deductive Solution of Chemical Problems on the Basis of Mathematical Models — A Systematic Bilateral Approach to Reaction Pathways (1980) (2)
- Software development in chemistry 4 : proceedings of the 4th Workshop "Computers in Chemistry," Hochfilzen, Tyrol, November 22-24, 1989 (1990) (1)
- Synthesis planning in the 90’s: The WODCA system (2008) (1)
- COMPUTER ASSISTED ORGANIC CHEMISTRY: AN INTRODUCTION TO THE EROS SYSTEM (1985) (1)
- Scoring ligand efficiency: a paradox of descriptor-property interplay (1969) (1)
- Representation of Chemical Reactions (2004) (1)
- Influence-Based Mini-Batching for Graph Neural Networks (2022) (1)
- Similarity Concepts for the Planning of Organic Reactions and Syntheses. (1993) (1)
- Acquisition and Representation of Knowledge for Expert Systems in Organic Chemistry (1986) (1)
- Schematic Sweet and Bitter Receptors (1987) (1)
- Calculation of Physical and Chemical Data (2003) (1)
- Organic compounds : syntheses, stereochemistry, reactivity (1978) (1)
- How do you generate your 3D‐structures? We use CORINA! (2008) (1)
- Kohonen Neural Network: A Novel Approach to Search for Bioisosteric Groups (2007) (1)
- Prediction of Aqueous Solubility of Organic Compounds Based on a 3D Structure Representation. (2003) (1)
- Quantitative empirical treatment of 13C NMR chemical shifts of aliphatic halides (1991) (1)
- The challenge of molecular structure representation for property prediction (2008) (1)
- Biochemical Pathways As a Reaction Database (2000) (1)
- CHEMISTRY AND LOGICAL STRUCTURES PART 6, REPRESENTATION OF THE CONSTITUTIONAL AND STEREOCHEMICAL FEATURES OF CHEMICAL SYSTEMS IN THE COMPUTER ASSISTED DESIGN OF SYNTHESES (1974) (1)
- Reactions of a Heterocyclic System Having Ambidentate Reactivity (1981) (1)
- Methods for Data Analysis (2003) (0)
- Future Directions (2018) (0)
- Ligand-Based Virtual Screening by Novelty Detection with Self-Organizing Maps. (2008) (0)
- CHEMINFORM - AN INTEGRATED PRODUCTION PROCESS FOR THE BUILDING OF A REACTION DATABASE AND THE PUBLISHING OF A PRINTED ABSTRACTS SERVICE (1991) (0)
- Prediction of Toxicity and Metabolism of Chemicals (2012) (0)
- Exploring Potency and Selectivity Receptor Antagonist Profiles Using a Multilabel Classification Approach: The Human Adenosine Receptors as a Key Study. (2010) (0)
- Computer‐Assisted Prediction of the Degradation of Chemicals: Hydrolysis of Amides and Benzoylphenylureas. (1995) (0)
- Stereochemistry : in memory of van't Hoff (1974) (0)
- Descriptors for Chemical Compounds (2003) (0)
- Explorations into Chemical Reactions and Biochemical Pathways (2016) (0)
- Computer-Assisted Applications and Information Needs for the Practicing Chemist (2001) (0)
- BioPath Biochemical Pathways Database (2004) (0)
- REARRANGEMENT OF α‐ARYLHYDRAZONO‐2,5‐DIHYDRO‐2‐THIAZOLEACETIC ESTERS UNDER NUCLEOPHILIC ATTACK (1982) (0)
- Large molecules section (1999) (0)
- Dipole moments obtained by partial equalisation of orbital electronegativityd (1983) (0)
- Simulation of Organic Reactions: From the Degradation of Chemicals to Combinatorial Synthesis. (2000) (0)
- A Systemsatic Approach to Finding New Lead Structures Having Biological Activity (1996) (0)
- Automatic elucidation of reactions in the mass spectrometer (2008) (0)
- Learning from reaction databases (2008) (0)
- Chemical structure systems. Computational techniques for representation, searching, and processing of structural information, edited by J.E. Ash, W.A. Warr and P. Willett : Ellis Horwood, Chichester, 1991, 351 pages, price US$ 67.50, ISBN 0-13-126699-3 (1993) (0)
- A Unified Empirical Treatment of Carbon-13 NMR Chemical Shifts: Part II - Correlation Analysis of Data on Carbonyl Compounds (1988) (0)
- 3D Structure Descriptors for Biological Activity (2000) (0)
- Leaving us with fond memories, smiles, SMILES and, alas, tears: a tribute to David Weininger, 1952–2016 (2018) (0)
- PREPARATION AND PROPERTIES OF ALKYL-SUBSTITUTED 2-CHLORO- AND 2-BROMOOXIRANES (1981) (0)
- SYNTHETIC APPLICATIONS OF 2-CHLOROOXIRANES: PREPARATION OF THIAZOLES, DIHYDROTHIAZOLES, AND SELENAZOLES (1981) (0)
- Analysis of the Reactivity of Single Bonds in Aliphatic Molecules by Statistical and Pattern Recognition Methods. (1993) (0)
- The Computer-Chemie-Centrum of the University of Erlangen-Nuremberg (2004) (0)
- Databases/Data Sources (2003) (0)
- MULTIDIMENSIONAL EXPLORATION INTO BIOCHEMICAL PATHWAYS (2003) (0)
- Searching Chemical Structures (2003) (0)
- Chemical Reactions – An Introduction (2018) (0)
- Locating Biologically Active Compounds in Medium-Sized Heterogeneous Datasets by Topological Autocorrelation Vectors: Dopamine and Benzodiazepine Agonists. (1997) (0)
- Determination of maximum common 3D substructures using a genetic algorithm (2008) (0)
- Data Collation and Curation for the COSMOS Database (2013) (0)
- ON THE STEREOCHEMICAL COURSE OF SN2-REACTIONS IN CIS- AND TRANS-3-ETHOXYCYCLOBUTYL COMPOUNDS (1976) (0)
- Simulation of mass spectra of organic compounds by MASSIMO (1995) (0)
- ChemInform ‐ From a Printed Information Service to the Reaction Database (1993) (0)
- 25 years of CIC – achievements and future goals (2012) (0)
- β-KETOPHOSPHONIC ESTER FROM α-CHLOROOXIRANES (1980) (0)
- SELF-CONSISTENT FIELD CALCULATIONS OF HOLE STATES OF CARBON MONOXIDE, ELECTRON DENSITY FUNCTIONS BY COMPUTER GRAPHICS (1974) (0)
- [Special Issue for Honor Award dedicating to Prof Kimito Funatsu]Kimito Funatsu – The Driving Force of Chemoinformatics in Japan (2019) (0)
- ENZYMECH: Computer Simulations of Enzyme Reaction Mechanisms: Application of a Hybrid Genetic Algorithm for the Superimposition of Three-Dimensional Chemical Structures (2005) (0)
- Solved and Unsolved Problems in Chemoinformatics (2014) (0)
- Implementation of Synthesis Strategies in PROLOG (1990) (0)
- GERMAN EXPERTS' VIEWS AND IDEAS ABOUT INFORMATION ON THE INTERNET (1996) (0)
- 9-THIABICYCLO(4,2,1)NONATRIEN-(2,4,7)-DIOXID-(9,9) (1972) (0)
- REACTIONS OF A HETEROCYCLIC SYSTEM WITH AMBIDENT REACTIVITY (1982) (0)
- Design and Analysis of a Combinatorial Library of HEPT Analogues: Comparison of Selection Methodologies and Inspection of the Actually Covered Chemical Space. (2003) (0)
- Neural networks and genetic algorithms in drug design Lothar Terfloth and Johann G asteiger (2001) (0)
- Sesquiterpene Lactones Based Classification of the Family Asteracease Using Neural Networks and ϰ‐Nearest Neighbors. (2007) (0)
- Characterisation of the Chemical Space of the COSMOS Cosmetics Inventory and the COSMOS Non-Cancer TTC Dataset (2013) (0)
- Approaches towards a Unified Empirical Treatment of Carbon-13 NMR Chemical Shifts: Part I-Correlation Analyses of Data on Alanes & Aliphatic Alcohols & Amines (1987) (0)
- 2006 American Chemical Society Award for Computers in Chemical and Pharmaceutical Research. (2007) (0)
- Explorations into Biochemical Pathways (2018) (0)
- E.C.C.C.1 Computational Chemistry: F.E.C.S. Conference. Proceedings (1995) (0)
- Molecular design. Chemical structure generation from the properties of pure organic compounds, by A.L. Horvath : Elsevier, Amsterdam, 1992, xii + 1490 pages, price US$ 295.00/Dfl. 575.00, ISBN 0-444-89217-6 (1993) (0)
- Empirical Approaches to the Calculation of Properties (2018) (0)
- SYNTHESIS OF α-(ARYLHYDRAZONO)-2,5-DIHYDRO-2-METHYL-2-THIAZOLEACETIC ESTERS AND THEIR REARRANGEMENT BY ELECTROPHILIC ATTACK (1981) (0)
- 1,4-CYCLOADDITIONEN DES TETRACYANAETHYLENS AN METHOXY- UND PHENOXYCYCLOOCTATETRAEN (1972) (0)
- Modeling and Prediction of Properties (QSPR/QSAR) (2018) (0)
- 2-CHLOROOXIRANES AS SYNTHONS FOR THE PREPARATION OF SIX-MEMBERED HETEROCYCLIC COMPOUNDS (1981) (0)
- Use of Structure Descriptors to Discriminate Between Modes of Toxic Action of Phenols. (2005) (0)
- Automatic Determination of Reaction Mappings and Reaction Center Information. Part 2. Validation on a Biochemical Reaction Database. (2008) (0)
- Representation of Chemical Compounds (2003) (0)
- Diastereospecific Synthesis of Fungicidal threo- and erythro-α-Hydroxy Aminals. (1986) (0)
- THE 2-CHLOROOXIRANE-α-CHLORO KETONE REACTIVITY SPECTRUM (1982) (0)
- Computers as an Aid in Organic Synthesis Design (1977) (0)
- Similarity Criteria for Chemical Structures and Reactions (1993) (0)
- Ewald-based Long-Range Message Passing for Molecular Graphs (2023) (0)
- Modeling anti-Trypanosoma cruzi Activity of N-Oxide Containing Heterocycles. (2008) (0)
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Other Resources About Johann Gasteiger
What Schools Are Affiliated With Johann Gasteiger?
Johann Gasteiger is affiliated with the following schools:
- University of Zurich
- University of Ferrara
- Goethe University Frankfurt
- University of Erlangen–Nuremberg
- Toyohashi University of Technology
- ETH Zurich
- Ludwig Maximilian University of Munich
- University of Stuttgart
- University of the Republic
- NOVA University Lisbon
- University Ramon Llull
- University of Costa Rica
- University of São Paulo
- Technical University of Munich
