Jürgen Bajorath
Orcid: 0000-0002-0557-5714Affiliations:
- University of Bonn, Germany
According to our database1,
Jürgen Bajorath
authored at least 239 papers
between 1997 and 2024.
Collaborative distances:
Collaborative distances:
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on id.loc.gov
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on d-nb.info
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Bibliography
2024
Generative design of compounds with desired potency from target protein sequences using a multimodal biochemical language model.
J. Cheminformatics, December, 2024
J. Cheminformatics, December, 2024
2023
Learning characteristics of graph neural networks predicting protein-ligand affinities.
Nat. Mac. Intell., December, 2023
Anatomy of Potency Predictions Focusing on Structural Analogues with Increasing Potency Differences Including Activity Cliffs.
J. Chem. Inf. Model., November, 2023
CIRCE: Web-Based Platform for the Prediction of Cannabinoid Receptor Ligands Using Explainable Machine Learning.
J. Chem. Inf. Model., September, 2023
Dataset, March, 2023
DeepCubist: Molecular Generator for Designing Peptidomimetics based on Complex three-dimensional scaffolds.
J. Comput. Aided Mol. Des., February, 2023
Large-scale prediction of activity cliffs using machine and deep learning methods of increasing complexity.
J. Cheminformatics, 2023
2022
Simple nearest-neighbour analysis meets the accuracy of compound potency predictions using complex machine learning models.
Nat. Mac. Intell., December, 2022
Minimal Data Requirements for Accurate Compound Activity Prediction Using Machine Learning Methods of Different Complexity.
Dataset, October, 2022
DeepAC - Conditional transformer-based chemical language model for the prediction of activity cliffs formed by bioactive compounds.
Dataset, October, 2022
Calculation of Exact Shapley Values for Support Vector Machines with Tanimoto Kernel Enables Model Interpretation.
Dataset, July, 2022
Calculation of Exact Shapley Values for Support Vector Machines with Tanimoto Kernel Enables Model Interpretation.
Dataset, July, 2022
Candidate compounds from the design of covalent Bruton's tyrosine kinase (BTK) inhibitors via focused deep generative modeling.
Dataset, January, 2022
Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds.
J. Cheminformatics, 2022
Epilogue to the Gerald Maggiora Festschrift: a tribute to an exemplary mentor, colleague, collaborator, and innovator.
J. Comput. Aided Mol. Des., 2022
Evolution of Support Vector Machine and Regression Modeling in Chemoinformatics and Drug Discovery.
J. Comput. Aided Mol. Des., 2022
J. Comput. Aided Mol. Des., 2022
2021
J. Chem. Inf. Model., 2021
J. Comput. Aided Mol. Des., 2021
Evaluation of multi-target deep neural network models for compound potency prediction under increasingly challenging test conditions.
J. Comput. Aided Mol. Des., 2021
Prediction of activity cliffs on the basis of images using convolutional neural networks.
J. Comput. Aided Mol. Des., 2021
2020
Systematic Data Analysis and Diagnostic Machine Learning Reveal Differences between Compounds with Single- and Multitarget Activity.
Dataset, November, 2020
ccbmlib - a Python Package for Modeling Tanimoto Coefficient Distributions for Molecular Fingerprints.
Dataset, February, 2020
ccbmlib - a Python Package for Modeling Tanimoto Coefficient Distributions for Molecular Fingerprints.
Dataset, February, 2020
J. Chem. Inf. Model., 2020
J. Chem. Inf. Model., 2020
Assessing the information content of structural and protein-ligand interaction representations for the classification of kinase inhibitor binding modes via machine learning and active learning.
J. Cheminformatics, 2020
J. Cheminformatics, 2020
DeepCOMO: from structure-activity relationship diagnostics to generative molecular design using the compound optimization monitor methodology.
J. Comput. Aided Mol. Des., 2020
Interpretation of machine learning models using shapley values: application to compound potency and multi-target activity predictions.
J. Comput. Aided Mol. Des., 2020
Data structures for computational compound promiscuity analysis and exemplary applications to inhibitors of the human kinome.
J. Comput. Aided Mol. Des., 2020
Simplified activity cliff network representations with high interpretability and immediate access to SAR information.
J. Comput. Aided Mol. Des., 2020
F1000Research, 2020
2019
Dataset, November, 2019
Dataset, August, 2019
Dataset, August, 2019
Machine Learning Models for Predicting Kinase Inhibitors with Different Binding Modes.
Dataset, August, 2019
Machine Learning Models for Predicting Kinase Inhibitors with Different Binding Modes.
Dataset, August, 2019
Promiscuity cliffs (PCs), promiscuity cliff pathways (PCPs), and promiscuity hubs (PHs) formed by inhibitors of human kinases.
Dataset, March, 2019
J. Chem. Inf. Model., 2019
Exploration of Target Synergy in Cancer Treatment by Cell-Based Screening Assay and Network Propagation Analysis.
J. Chem. Inf. Model., 2019
Three-Dimensional Activity Landscape Models of Different Design and Their Application to Compound Mapping and Potency Prediction.
J. Chem. Inf. Model., 2019
Exploring Alternative Strategies for the Identification of Potent Compounds Using Support Vector Machine and Regression Modeling.
J. Chem. Inf. Model., 2019
J. Chem. Inf. Model., 2019
J. Cheminformatics, 2019
Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capability.
J. Cheminformatics, 2019
Evaluation of different virtual screening strategies on the basis of compound sets with characteristic core distributions and dissimilarity relationships.
J. Comput. Aided Mol. Des., 2019
Systematic computational identification of promiscuity cliff pathways formed by inhibitors of the human kinome.
J. Comput. Aided Mol. Des., 2019
2018
X-Ray Structures of Target-Ligand Complexes Containing Compounds with Assay Interference Potential.
Dataset, January, 2018
X-Ray Structures of Target-Ligand Complexes Containing Compounds with Assay Interference Potential.
Dataset, January, 2018
Exploring ensembles of bioactive or virtual analogs of X-ray ligands for shape similarity searching.
J. Comput. Aided Mol. Des., 2018
J. Comput. Aided Mol. Des., 2018
2017
Compounds with multi-target activity from X-ray structures, corresponding analog series, and associated scaffolds.
Dataset, December, 2017
Dataset, November, 2017
Dataset, November, 2017
Collection of analog series-based (ASB) scaffolds shared between ZINC, ChEMBL, and PubChem.
Dataset, November, 2017
Influence of Varying Training Set Composition and Size on Support Vector Machine-Based Prediction of Active Compounds.
J. Chem. Inf. Model., 2017
Privileged Structural Motif Detection and Analysis Using Generative Topographic Maps.
J. Chem. Inf. Model., 2017
Exploring sets of molecules from patents and relationships to other active compounds in chemical space networks.
J. Comput. Aided Mol. Des., 2017
From bird's eye views to molecular communities: two-layered visualization of structure-activity relationships in large compound data sets.
J. Comput. Aided Mol. Des., 2017
Is scaffold hopping a reliable indicator for the ability of computational methods to identify structurally diverse active compounds?
J. Comput. Aided Mol. Des., 2017
2016
Assessing the Growth of Bioactive Compounds and Scaffolds over Time: Implications for Lead Discovery and Scaffold Hopping.
J. Chem. Inf. Model., 2016
Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression.
J. Chem. Inf. Model., 2016
Three-Dimensional Similarity in Molecular Docking: Prioritizing Ligand Poses on the Basis of Experimental Binding Modes.
J. Chem. Inf. Model., 2016
J. Comput. Aided Mol. Des., 2016
Lessons learned from the design of chemical space networks and opportunities for new applications.
J. Comput. Aided Mol. Des., 2016
Maximum common substructure-based Tversky index: an asymmetric hybrid similarity measure.
J. Comput. Aided Mol. Des., 2016
J. Comput. Aided Mol. Des., 2016
Binding mode similarity measures for ranking of docking poses: a case study on the adenosine A2A receptor.
J. Comput. Aided Mol. Des., 2016
F1000Research, 2016
Activity-relevant similarity values for fingerprints and implications for similarity searching.
F1000Research, 2016
Analyzing compound activity records and promiscuity degrees in light of publication statistics.
F1000Research, 2016
2015
J. Chem. Inf. Model., 2015
J. Chem. Inf. Model., 2015
Design and characterization of chemical space networks for different compound data sets.
J. Comput. Aided Mol. Des., 2015
Erratum to: Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures.
J. Comput. Aided Mol. Des., 2015
Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures.
J. Comput. Aided Mol. Des., 2015
Comparison of bioactive chemical space networks generated using substructure- and fingerprint-based measures of molecular similarity.
J. Comput. Aided Mol. Des., 2015
J. Comput. Aided Mol. Des., 2015
J. Comput. Aided Mol. Des., 2015
AnalogExplorer2 - Stereochemistry sensitive graphical analysis of large analog series.
F1000Research, 2015
Comprehensive knowledge base of two- and three-dimensional activity cliffs for medicinal and computational chemistry.
F1000Research, 2015
Follow-up: Prospective compound design using the 'SAR Matrix' method and matrix-derived conditional probabilities of activity.
F1000Research, 2015
2014
J. Chem. Inf. Model., 2014
Prediction of Compounds in Different Local Structure-Activity Relationship Environments Using Emerging Chemical Patterns.
J. Chem. Inf. Model., 2014
Prediction of Compound Potency Changes in Matched Molecular Pairs Using Support Vector Regression.
J. Chem. Inf. Model., 2014
Large-Scale Assessment of Activity Landscape Feature Probabilities of Bioactive Compounds.
J. Chem. Inf. Model., 2014
Influence of Search Parameters and Criteria on Compound Selection, Promiscuity, and Pan Assay Interference Characteristics.
J. Chem. Inf. Model., 2014
J. Chem. Inf. Model., 2014
Introduction of a Methodology for Visualization and Graphical Interpretation of Bayesian Classification Models.
J. Chem. Inf. Model., 2014
Evaluation of molecular model-based discovery of ecto-5'-nucleotidase inhibitors on the basis of X-ray structures.
J. Cheminformatics, 2014
Design of an activity landscape view taking compound-based feature probabilities into account.
J. Comput. Aided Mol. Des., 2014
Chemical space networks: a powerful new paradigm for the description of chemical space.
J. Comput. Aided Mol. Des., 2014
Compound data sets and software tools for chemoinformatics and medicinal chemistry applications: update and data transfer.
F1000Research, 2014
2013
J. Chem. Inf. Model., 2013
J. Chem. Inf. Model., 2013
Compound Pathway Model To Capture SAR Progression: Comparison of Activity Cliff-Dependent and -Independent Pathways.
J. Chem. Inf. Model., 2013
Prediction of Individual Compounds Forming Activity Cliffs Using Emerging Chemical Patterns.
J. Chem. Inf. Model., 2013
Classification of Compounds with Distinct or Overlapping Multi-Target Activities and Diverse Molecular Mechanisms Using Emerging Chemical Patterns.
J. Chem. Inf. Model., 2013
J. Chem. Inf. Model., 2013
Introduction of Target Cliffs as a Concept To Identify and Describe Complex Molecular Selectivity Patterns.
J. Chem. Inf. Model., 2013
Systematic Identification of Scaffolds Representing Compounds Active against Individual Targets and Single or Multiple Target Families.
J. Chem. Inf. Model., 2013
Comparison of Confirmed Inactive and Randomly Selected Compounds as Negative Training Examples in Support Vector Machine-Based Virtual Screening.
J. Chem. Inf. Model., 2013
Prediction of Compounds with Closely Related Activity Profiles Using Weighted Support Vector Machine Linear Combinations.
J. Chem. Inf. Model., 2013
Quantifying the Fingerprint Descriptor Dependence of Structure-Activity Relationship Information on a Large Scale.
J. Chem. Inf. Model., 2013
Searching for Closely Related Ligands with Different Mechanisms of Action Using Machine Learning and Mapping Algorithms.
J. Chem. Inf. Model., 2013
J. Chem. Inf. Model., 2013
Statistical modeling of value distributions of similarity coefficients in virtual screening and its application to predicting fingerprint search performance.
J. Cheminformatics, 2013
Activity cliffs in PubChem confirmatory bioassays taking inactive compounds into account.
J. Comput. Aided Mol. Des., 2013
Systematic mining of analog series with related core structures in multi-target activity space.
J. Comput. Aided Mol. Des., 2013
Emerging Chemical Patterns - Theory and Applications.
Proceedings of the Contrast Data Mining: Concepts, Algorithms, and Applications, 2013
2012
J. Chem. Inf. Model., 2012
SAR Matrices: Automated Extraction of Information-Rich SAR Tables from Large Compound Data Sets.
J. Chem. Inf. Model., 2012
Frequency of Occurrence and Potency Range Distribution of Activity Cliffs in Bioactive Compounds.
J. Chem. Inf. Model., 2012
Multiobjective Particle Swarm Optimization: Automated Identification of Structure-Activity Relationship-Informative Compounds with Favorable Physicochemical Property Distributions.
J. Chem. Inf. Model., 2012
J. Chem. Inf. Model., 2012
J. Chem. Inf. Model., 2012
Navigating High-Dimensional Activity Landscapes: Design and Application of the Ligand-Target Differentiation Map.
J. Chem. Inf. Model., 2012
MMP-Cliffs: Systematic Identification of Activity Cliffs on the Basis of Matched Molecular Pairs.
J. Chem. Inf. Model., 2012
J. Chem. Inf. Model., 2012
Growth of Ligand-Target Interaction Data in ChEMBL Is Associated with Increasing and Activity Measurement-Dependent Compound Promiscuity.
J. Chem. Inf. Model., 2012
Extending the Activity Cliff Concept: Structural Categorization of Activity Cliffs and Systematic Identification of Different Types of Cliffs in the ChEMBL Database.
J. Chem. Inf. Model., 2012
Exploration of 3D Activity Cliffs on the Basis of Compound Binding Modes and Comparison of 2D and 3D Cliffs.
J. Chem. Inf. Model., 2012
J. Chem. Inf. Model., 2012
Identification of Multitarget Activity Ridges in High-Dimensional Bioactivity Spaces.
J. Chem. Inf. Model., 2012
J. Cheminformatics, 2012
J. Cheminformatics, 2012
Design of multi-target activity landscapes that capture hierarchical activity cliff distributions.
J. Cheminformatics, 2012
Systematic assessment of scaffold distances in ChEMBL: prioritization of compound data sets for scaffold hopping analysis in virtual screening.
J. Comput. Aided Mol. Des., 2012
J. Comput. Aided Mol. Des., 2012
Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications.
F1000Research, 2012
2011
Correction to Identification of Descriptors Capturing Compound Class-Specific Features by Mutual Information Analysis.
J. Chem. Inf. Model., 2011
From Activity Cliffs to Activity Ridges: Informative Data Structures for SAR Analysis.
J. Chem. Inf. Model., 2011
Introduction of the Conditional Correlated Bernoulli Model of Similarity Value Distributions and its Application to the Prospective Prediction of Fingerprint Search Performance.
J. Chem. Inf. Model., 2011
Assessing the Confidence Level of Public Domain Compound Activity Data and the Impact of Alternative Potency Measurements on SAR Analysis.
J. Chem. Inf. Model., 2011
REPROVIS-DB: A Benchmark System for Ligand-Based Virtual Screening Derived from Reproducible Prospective Applications.
J. Chem. Inf. Model., 2011
J. Chem. Inf. Model., 2011
Extraction of Discontinuous Structure-Activity Relationships from Compound Data Sets through Particle Swarm Optimization.
J. Chem. Inf. Model., 2011
Development of a Method To Consistently Quantify the Structural Distance between Scaffolds and To Assess Scaffold Hopping Potential.
J. Chem. Inf. Model., 2011
Molecular Mechanism-Based Network-like Similarity Graphs Reveal Relationships between Different Types of Receptor Ligands and Structural Changes that Determine Agonistic, Inverse-Agonistic, and Antagonistic Effects.
J. Chem. Inf. Model., 2011
J. Chem. Inf. Model., 2011
J. Chem. Inf. Model., 2011
Combining Horizontal and Vertical Substructure Relationships in Scaffold Hierarchies for Activity Prediction.
J. Chem. Inf. Model., 2011
How Do 2D Fingerprints Detect Structurally Diverse Active Compounds? Revealing Compound Subset-Specific Fingerprint Features through Systematic Selection.
J. Chem. Inf. Model., 2011
J. Chem. Inf. Model., 2011
Design of Multitarget Activity Landscapes That Capture Hierarchical Activity Cliff Distributions.
J. Chem. Inf. Model., 2011
2010
Similarity-Potency Trees: A Method to Search for SAR Information in Compound Data Sets and Derive SAR Rules.
J. Chem. Inf. Model., 2010
Identification of Descriptors Capturing Compound Class-Specific Features by Mutual Information Analysis.
J. Chem. Inf. Model., 2010
Chemical Substitutions That Introduce Activity Cliffs Across Different Compound Classes and Biological Targets.
J. Chem. Inf. Model., 2010
Rationalization of the Performance and Target Dependence of Similarity Searching Incorporating Protein-Ligand Interaction Information.
J. Chem. Inf. Model., 2010
Rationalizing Three-Dimensional Activity Landscapes and the Influence of Molecular Representations on Landscape Topology and the Formation of Activity Cliffs.
J. Chem. Inf. Model., 2010
SARANEA: A Freely Available Program To Mine Structure-Activity and Structure-Selectivity Relationship Information in Compound Data Sets.
J. Chem. Inf. Model., 2010
Polypharmacology Directed Compound Data Mining: Identification of Promiscuous Chemotypes with Different Activity Profiles and Comparison to Approved Drugs.
J. Chem. Inf. Model., 2010
J. Chem. Inf. Model., 2010
Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation.
J. Chem. Inf. Model., 2010
J. Chem. Inf. Model., 2010
Systematic extraction of structure-activity relationship information from biological screening data.
J. Cheminformatics, 2010
Adaptation of formal concept analysis for the systematic exploration of structure-activity and structure-selectivity relationships.
J. Cheminformatics, 2010
2009
Predicting the similarity search performance of fingerprints and their combination with molecular property descriptors using probabilistic and information theoretic modeling.
Stat. Anal. Data Min., 2009
Ligand Prediction for Orphan Targets Using Support Vector Machines and Various Target-Ligand Kernels Is Dominated by Nearest Neighbor Effects.
J. Chem. Inf. Model., 2009
Searching for Target-Selective Compounds Using Different Combinations of Multiclass Support Vector Machine Ranking Methods, Kernel Functions, and Fingerprint Descriptors.
J. Chem. Inf. Model., 2009
J. Chem. Inf. Model., 2009
Development of a Compound Class-Directed Similarity Coefficient That Accounts for Molecular Complexity Effects in Fingerprint Searching.
J. Chem. Inf. Model., 2009
Structural Interpretation of Activity Cliffs Revealed by Systematic Analysis of Structure-Activity Relationships in Analog Series.
J. Chem. Inf. Model., 2009
Development of a Fingerprint Reduction Approach for Bayesian Similarity Searching Based on Kullback-Leibler Divergence Analysis.
J. Chem. Inf. Model., 2009
Molecular Formal Concept Analysis for Compound Selectivity Profiling in Biologically Annotated Databases.
J. Chem. Inf. Model., 2009
Relevance of Feature Combinations for Similarity Searching Using General or Activity Class-Directed Molecular Fingerprints.
J. Chem. Inf. Model., 2009
Topological Fragment Index for the Analysis of Molecular Substructures and Their Topological Environment in Active Compounds.
J. Chem. Inf. Model., 2009
Ligand Prediction from Protein Sequence and Small Molecule Information Using Support Vector Machines and Fingerprint Descriptors.
J. Chem. Inf. Model., 2009
2008
Bit Silencing in Fingerprints Enables the Derivation of Compound Class-Directed Similarity Metrics.
J. Chem. Inf. Model., 2008
J. Chem. Inf. Model., 2008
J. Chem. Inf. Model., 2008
Bayesian Similarity Searching in High-Dimensional Descriptor Spaces Combined with Kullback-Leibler Descriptor Divergence Analysis.
J. Chem. Inf. Model., 2008
Similarity Searching Using Fingerprints of Molecular Fragments Involved in Protein-Ligand Interactions.
J. Chem. Inf. Model., 2008
Core Trees and Consensus Fragment Sequences for Molecular Representation and Similarity Analysis.
J. Chem. Inf. Model., 2008
Support-Vector-Machine-Based Ranking Significantly Improves the Effectiveness of Similarity Searching Using 2D Fingerprints and Multiple Reference Compounds.
J. Chem. Inf. Model., 2008
J. Chem. Inf. Model., 2008
Distinguishing between Bioactive and Modeled Compound Conformations through Mining of Emerging Chemical Patterns.
J. Chem. Inf. Model., 2008
2007
Bayesian Interpretation of a Distance Function for Navigating High-Dimensional Descriptor Spaces.
J. Chem. Inf. Model., 2007
Analysis of a High-Throughput Screening Data Set Using Potency-Scaled Molecular Similarity Algorithms.
J. Chem. Inf. Model., 2007
Introduction of an Information-Theoretic Method to Predict Recovery Rates of Active Compounds for Bayesian in Silico Screening: Theory and Screening Trials.
J. Chem. Inf. Model., 2007
Mapping of Activity-Specific Fragment Pathways Isolated from Random Fragment Populations Reveals the Formation of Coherent Molecular Cores.
J. Chem. Inf. Model., 2007
J. Chem. Inf. Model., 2007
Mining of Randomly Generated Molecular Fragment Populations Uncovers Activity-Specific Fragment Hierarchies.
J. Chem. Inf. Model., 2007
Chemical Database Mining through Entropy-Based Molecular Similarity Assessment of Randomly Generated Structural Fragment Populations.
J. Chem. Inf. Model., 2007
2006
A Distance Function for Retrieval of Active Molecules from Complex Chemical Space Representations.
J. Chem. Inf. Model., 2006
Mapping Algorithms for Molecular Similarity Analysis and Ligand-Based Virtual Screening: Design of DynaMAD and Comparison with MAD and DMC.
J. Chem. Inf. Model., 2006
Design and Evaluation of a Novel Class-Directed 2D Fingerprint to Search for Structurally Diverse Active Compounds.
J. Chem. Inf. Model., 2006
Assessment of Molecular Similarity from the Analysis of Randomly Generated Structural Fragment Populations.
J. Chem. Inf. Model., 2006
Emerging Chemical Patterns: A New Methodology for Molecular Classification and Compound Selection.
J. Chem. Inf. Model., 2006
2005
Anatomy of Fingerprint Search Calculations on Structurally Diverse Sets of Active Compounds.
J. Chem. Inf. Model., 2005
2004
Similarity Search Profiling Reveals Effects of Fingerprint Scaling in Virtual Screening.
J. Chem. Inf. Model., 2004
Similarity Search Profiles as a Diagnostic Tool for the Analysis of Virtual Screening Calculations.
J. Chem. Inf. Model., 2004
Molecular Similarity Analysis and Virtual Screening by Mapping of Consensus Positions in Binary-Transformed Chemical Descriptor Spaces with Variable Dimensionality.
J. Chem. Inf. Model., 2004
2003
Profile Scaling Increases the Similarity Search Performance of Molecular Fingerprints Containing Numerical Descriptors and Structural Keys.
J. Chem. Inf. Comput. Sci., 2003
Design and Evaluation of a Molecular Fingerprint Involving the Transformation of Property Descriptor Values into a Binary Classification Scheme.
J. Chem. Inf. Comput. Sci., 2003
J. Chem. Inf. Comput. Sci., 2003
2002
J. Chem. Inf. Comput. Sci., 2002
Differential Shannon Entropy Analysis Identifies Molecular Property Descriptors that Predict Aqueous Solubility of Synthetic Compounds with High Accuracy in Binary QSAR Calculations.
J. Chem. Inf. Comput. Sci., 2002
Median Partitioning: A Novel Method for the Selection of Representative Subsets from Large Compound Pools.
J. Chem. Inf. Comput. Sci., 2002
J. Chem. Inf. Comput. Sci., 2002
Chemical Descriptors with Distinct Levels of Information Content and Varying Sensitivity to Differences between Selected Compound Databases Identified by SE-DSE Analysis.
J. Chem. Inf. Comput. Sci., 2002
Chemoinformatics methods for systematic comparison of molecules from natural and synthetic sources and design of hybrid libraries.
J. Comput. Aided Mol. Des., 2002
2001
Fingerprint Scaling Increases the Probability of Identifying Molecules with Similar Activity in Virtual Screening Calculations.
J. Chem. Inf. Comput. Sci., 2001
Mini-fingerprints Detect Similar Activity of Receptor Ligands Previously Recognized Only by Three-Dimensional Pharmacophore-Based Methods.
J. Chem. Inf. Comput. Sci., 2001
Differential Shannon Entropy as a Sensitive Measure of Differences in Database Variability of Molecular Descriptors.
J. Chem. Inf. Comput. Sci., 2001
Selected Concepts and Investigations in Compound Classification, Molecular Descriptor Analysis, and Virtual Screening.
J. Chem. Inf. Comput. Sci., 2001
2000
Evaluation of Descriptors and Mini-Fingerprints for the Identification of Molecules with Similar Activity.
J. Chem. Inf. Comput. Sci., 2000
Distinguishing between Natural Products and Synthetic Molecules by Descriptor Shannon Entropy Analysis and Binary QSAR Calculations.
J. Chem. Inf. Comput. Sci., 2000
Combinatorial Preferences Affect Molecular Similarity/Diversity Calculations Using Binary Fingerprints and Tanimoto Coefficients.
J. Chem. Inf. Comput. Sci., 2000
Variability of Molecular Descriptors in Compound Databases Revealed by Shannon Entropy Calculations.
J. Chem. Inf. Comput. Sci., 2000
Molecular Descriptors for Effective Classification of Biologically Active Compounds Based on Principal Component Analysis Identified by a Genetic Algorithm.
J. Chem. Inf. Comput. Sci., 2000
1999
Identification of a Preferred Set of Molecular Descriptors for Compound Classification Based on Principal Component Analysis.
J. Chem. Inf. Comput. Sci., 1999
Database Searching for Compounds with Similar Biological Activity Using Short Binary Bit String Representations of Molecules.
J. Chem. Inf. Comput. Sci., 1999
Binary Quantitative Structure-Activity Relationship (QSAR) Analysis of Estrogen Receptor Ligands.
J. Chem. Inf. Comput. Sci., 1999
Statistical analysis of computational docking of large compound data bases to distinct protein binding sites.
J. Comput. Chem., 1999
Analysis of Fas-ligand interactions using a molecular model of the receptor-ligand interface.
J. Comput. Aided Mol. Des., 1999
Proceedings of the 4th Pacific Symposium on Biocomputing, 1999
1997
Prediction of the three-dimensional structure of the human Fas receptor by comparative molecular modeling.
J. Comput. Aided Mol. Des., 1997