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Diversity Selection of Compounds Based on ‘Protein Affinity Fingerprints’ Improves Sampling of Bioactive Chemical Space
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Advanced Computer‐Assisted Techniques in Drug Discovery
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Modeling Promiscuity Based on in vitro Safety Pharmacology Profiling Data
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Parameter Based Methods for Compound Selection from Chemical Databases
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Recent Advances in QSAR Studies
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Molecular similarity and diversity in chemoinformatics: From theory to applications
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Computational Chemical Graph Theory
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Predicting ligand binding to proteins by affinity fingerprinting
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There is no such thing as ‘diversity’!
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Cheminformatics approaches to analyze diversity in compound screening libraries
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Analysis and comparison of 2D fingerprints: Insights into database screening performance using eight fingerprint methods
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From in silico target prediction to multi-target drug design: Current databases, methods and applications
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Protein affinity map of chemical space
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Comparison of algorithms for dissimilarity-based compound selection
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Chemoinformatics: Concepts, Methods and Tools for Drug Discovery
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Rethinking Molecular Similarity: Comparing Compounds on the Basis of Biological Activity
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Reoptimization of MDL Keys for Use in Drug Discovery
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Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier
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Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance
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Prediction of Biological Targets for Compounds Using Multiple-Category Bayesian Models Trained on Chemogenomics Databases
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On Outliers and Activity CliffsWhy QSAR Often Disappoints
inferredcites →https://doi.org/10.1021/ci100062nopenalex-snapshot
Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments
inferredcites →https://doi.org/10.1021/ci100426ropenalex-snapshot
Maximum-Score Diversity Selection for Early Drug Discovery
inferredcites →https://doi.org/10.1021/ci200535yopenalex-snapshot
Visual Characterization and Diversity Quantification of Chemical Libraries: 2. Analysis and Selection of Size-Independent, Subspace-Specific Diversity Indices
inferredcites →https://doi.org/10.1021/ci600197yopenalex-snapshot
“Bayes Affinity Fingerprints” Improve Retrieval Rates in Virtual Screening and Define Orthogonal Bioactivity Space: When Are Multitarget Drugs a Feasible Concept?
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Evaluating Virtual Screening Methods: Good and Bad Metrics for the “Early Recognition” Problem
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Combinatorial Chemistry and Molecular Diversity. An Overview
inferredcites →https://doi.org/10.1021/ci980105+openalex-snapshot
Bioactive Diversity and Screening Library Selection via Affinity Fingerprinting
inferredcites →https://doi.org/10.1021/ci980107uopenalex-snapshot
Balancing Representativeness Against Diversity using Optimizable K-Dissimilarity and Hierarchical Clustering
inferredcites →https://doi.org/10.1021/ci980332bopenalex-snapshot
Selecting Combinatorial Libraries to Optimize Diversity and Physical Properties
inferredcites →https://doi.org/10.1021/ci990439eopenalex-snapshot
Flexsim-X: A Method for the Detection of Molecules with Similar Biological Activity
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Bridging Chemical and Biological Space: “Target Fishing” Using 2D and 3D Molecular Descriptors
inferredcites →https://doi.org/10.1021/jm300280eopenalex-snapshot
A Prospective Cross-Screening Study on G-Protein-Coupled Receptors: Lessons Learned in Virtual Compound Library Design
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Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors
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Fishing the Target of Antitubercular Compounds: In Silico Target Deconvolution Model Development and Validation
inferredcites →https://doi.org/10.1023/a:1007937308615openalex-snapshot
Database diversity assessment: New ideas, concepts, and tools
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Flexsim-R: A virtual affinity fingerprint descriptor to calculate similarities of functional groups
inferredcites →https://doi.org/10.1023/a:1027232610247openalex-snapshot
Novel software tools for chemical diversity
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Large-scale prediction and testing of drug activity on side-effect targets
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Molecular similarity: a key technique in molecular informatics
inferredcites →https://doi.org/10.1089/106652799318382openalex-snapshot
Dissimilarity-Based Algorithms for Selecting Structurally Diverse Sets of Compounds
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Sensitivity and selectivity in protein structure comparison
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Enrichment of Extremely Noisy High-Throughput Screening Data Using a Naïve Bayes Classifier
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Assembly of Fragment Screening Libraries
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Extensions to In Silico Bioactivity Predictions Using Pathway Annotations and Differential Pharmacology Analysis: Application to Xenopus laevis Phenotypic Readouts
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Cheminformatics Research at the Unilever Centre for Molecular Science Informatics Cambridge
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Combinatorial Chemistry Online Volume 15, Issue 11, November 2013
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WITHDRAWN: Combinatorial Chemistry Online Volume 15, Issue 11, November 2013
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Discovering Highly Potent Molecules from an Initial Set of Inactives Using Iterative Screening
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Anti-proliferative Profiling of 6,000 Representative Compounds from the Korean Chemical Bank Diversified Compound Library in De-differentiated Schwann Cells
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Identification of Novel Src Inhibitors: Pharmacophore-Based Virtual Screening, Molecular Docking and Molecular Dynamics Simulations
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