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The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding
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Distinguishing between Natural Products and Synthetic Molecules by Descriptor Shannon Entropy Analysis and Binary QSAR Calculations
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A Web-Based 3D-Database Pharmacophore Searching Tool for Drug Discovery
inferred← citeshttps://doi.org/10.1021/ci010248nopenalex-snapshot
Accurate Partitioning of Compounds Belonging to Diverse Activity Classes
inferred← citeshttps://doi.org/10.1021/ci0102867openalex-snapshot
Differential Shannon Entropy as a Sensitive Measure of Differences in Database Variability of Molecular Descriptors
inferred← citeshttps://doi.org/10.1021/ci020345wopenalex-snapshot
The Signature Molecular Descriptor. 1. Using Extended Valence Sequences in QSAR and QSPR Studies
inferred← citeshttps://doi.org/10.1021/ci020388copenalex-snapshot
Anti-HIV Activity of HEPT, TIBO, and Cyclic Urea Derivatives: Structure−Property Studies, Focused Combinatorial Library Generation, and Hits Selection Using Substructural Molecular Fragments Method
inferred← citeshttps://doi.org/10.1021/ci025538yopenalex-snapshot
Property-Based Design of GPCR-Targeted Library
inferred← citeshttps://doi.org/10.1021/ci025592eopenalex-snapshot
Similarity Searching Using Reduced Graphs
inferred← citeshttps://doi.org/10.1021/ci0255937openalex-snapshot
Further Development of Reduced Graphs for Identifying Bioactive Compounds
inferred← citeshttps://doi.org/10.1021/ci025599wopenalex-snapshot
Molecular Shape Diversity of Combinatorial Libraries: A Prerequisite for Broad Bioactivity
inferred← citeshttps://doi.org/10.1021/ci025635ropenalex-snapshot
Neighborhood Behavior of in Silico Structural Spaces with Respect to In Vitro Activity Spaces−A Benchmark for Neighborhood Behavior Assessment of Different in Silico Similarity Metrics
inferred← citeshttps://doi.org/10.1021/ci030285+openalex-snapshot
Design and Evaluation of a Molecular Fingerprint Involving the Transformation of Property Descriptor Values into a Binary Classification Scheme
inferred← citeshttps://doi.org/10.1021/ci030287uopenalex-snapshot
Profile Scaling Increases the Similarity Search Performance of Molecular Fingerprints Containing Numerical Descriptors and Structural Keys
inferred← citeshttps://doi.org/10.1021/ci034108kopenalex-snapshot
Comparison of Linear and Nonlinear Classification Algorithms for the Prediction of Drug and Chemical Metabolism by Human UDP-Glucuronosyltransferase Isoforms
inferred← citeshttps://doi.org/10.1021/ci034245hopenalex-snapshot
Calculating Similarities between Biological Activities in the MDL Drug Data Report Database
inferred← citeshttps://doi.org/10.1021/ci0342674openalex-snapshot
Clustering Files of Chemical Structures Using the Fuzzy k -Means Clustering Method
inferred← citeshttps://doi.org/10.1021/ci049746xopenalex-snapshot
Enrichment of Ligands for the Serotonin Receptor Using the Shape Signatures Approach
inferred← citeshttps://doi.org/10.1021/ci049860fopenalex-snapshot
The Reduced Graph Descriptor in Virtual Screening and Data-Driven Clustering of High-Throughput Screening Data
inferred← citeshttps://doi.org/10.1021/ci049905copenalex-snapshot
Sequential Superparamagnetic Clustering for Unbiased Classification of High-Dimensional Chemical Data
inferred← citeshttps://doi.org/10.1021/ci0500132openalex-snapshot
General Melting Point Prediction Based on a Diverse Compound Data Set and Artificial Neural Networks
inferred← citeshttps://doi.org/10.1021/ci050065ropenalex-snapshot
Chemometric Analysis of Ligand Receptor Complementarity: Identifying Complementary Ligands Based on Receptor Information (CoLiBRI)
inferred← citeshttps://doi.org/10.1021/ci050087dopenalex-snapshot
Identifying Biologically Active Compound Classes Using Phenotypic Screening Data and Sampling Statistics
inferred← citeshttps://doi.org/10.1021/ci050225zopenalex-snapshot
Lead Validation and SAR Development via Chemical Similarity Searching; Application to Compounds Targeting the pY+3 Site of the SH2 Domain of p56lck
inferred← citeshttps://doi.org/10.1021/ci050296yopenalex-snapshot
The Use of Consensus Scoring in Ligand-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci050495hopenalex-snapshot
Using High-Throughput Screening Data To Discriminate Compounds with Single-Target Effects from Those with Side Effects
inferred← citeshttps://doi.org/10.1021/ci060037oopenalex-snapshot
Assessing the Predictive Power of Unsupervised Visualization Techniques to Improve the Identification of GPCR-Focused Compound Libraries
inferred← citeshttps://doi.org/10.1021/ci060138mopenalex-snapshot
The Pharmacophore Kernel for Virtual Screening with Support Vector Machines
inferred← citeshttps://doi.org/10.1021/ci060155bopenalex-snapshot
Novel 2D Fingerprints for Ligand-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci100062nopenalex-snapshot
Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments
inferred← citeshttps://doi.org/10.1021/ci3001056openalex-snapshot
Contribution of 2D and 3D Structural Features of Drug Molecules in the Prediction of Drug Profile Matching
inferred← citeshttps://doi.org/10.1021/ci300442uopenalex-snapshot
Consensus Methods for Combining Multiple Clusterings of Chemical Structures
inferred← citeshttps://doi.org/10.1021/ci300463gopenalex-snapshot
Boosting Virtual Screening Enrichments with Data Fusion: Coalescing Hits from Two-Dimensional Fingerprints, Shape, and Docking
inferred← citeshttps://doi.org/10.1021/ci400250copenalex-snapshot
Kernel-Based Partial Least Squares: Application to Fingerprint-Based QSAR with Model Visualization
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