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Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Prediction of Biological Activity for High-Throughput Screening Using Binary Kernel Discrimination
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How Does Consensus Scoring Work for Virtual Library Screening? An Idealized Computer Experiment
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Comparison of Ranking Methods for Virtual Screening in Lead-Discovery Programs
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Combination of Fingerprint-Based Similarity Coefficients Using Data Fusion
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Finding Multiactivity Substructures by Mining Databases of Drug-Like Compounds
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On the Properties of Bit String-Based Measures of Chemical Similarity
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Large-Scale Similarity Search Profiling of ChEMBL Compound Data Sets
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How Do 2D Fingerprints Detect Structurally Diverse Active Compounds? Revealing Compound Subset-Specific Fingerprint Features through Systematic Selection
inferred← citeshttps://doi.org/10.1021/ci2003544openalex-snapshot
Exploring Polypharmacology Using a ROCS-Based Target Fishing Approach
inferred← citeshttps://doi.org/10.1021/ci200528dopenalex-snapshot
Recognizing Pitfalls in Virtual Screening: A Critical Review
inferred← citeshttps://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
inferred← citeshttps://doi.org/10.1021/ci300073mopenalex-snapshot
Virtual Target Screening: Validation Using Kinase Inhibitors
inferred← citeshttps://doi.org/10.1021/ci300547gopenalex-snapshot
Combination of Similarity Rankings Using Data Fusion
inferred← citeshttps://doi.org/10.1021/ci400059popenalex-snapshot
Hit Expansion Approaches Using Multiple Similarity Methods and Virtualized Query Structures
inferred← citeshttps://doi.org/10.1021/ci400466ropenalex-snapshot
Heterogeneous Classifier Fusion for Ligand-Based Virtual Screening: Or, How Decision Making by Committee Can Be a Good Thing
inferred← citeshttps://doi.org/10.1021/ci5003872openalex-snapshot
Application of the 4D Fingerprint Method with a Robust Scoring Function for Scaffold-Hopping and Drug Repurposing Strategies
inferred← citeshttps://doi.org/10.1021/ci500694copenalex-snapshot
Combinatorial Consensus Scoring for Ligand-Based Virtual Fragment Screening: A Comparative Case Study for Serotonin 5-HT3A, Histamine H1, and Histamine H4Receptors
inferred← citeshttps://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?
inferred← citeshttps://doi.org/10.1021/ci600300kopenalex-snapshot
Ligand-Based Approach to In Silico Pharmacology: Nuclear Receptor Profiling
inferred← citeshttps://doi.org/10.1021/ci600303bopenalex-snapshot
Design and Evaluation of a Novel Class-Directed 2D Fingerprint to Search for Structurally Diverse Active Compounds
inferred← citeshttps://doi.org/10.1021/ci600342eopenalex-snapshot
Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints
inferred← citeshttps://doi.org/10.1021/ci6003493openalex-snapshot
Measuring CAMD Technique Performance. 2. How “Druglike” Are Drugs? Implications of Random Test Set Selection Exemplified Using Druglikeness Classification Models
inferred← citeshttps://doi.org/10.1021/ci700007bopenalex-snapshot
SwiFT: An Index Structure for Reduced Graph Descriptors in Virtual Screening and Clustering
inferred← citeshttps://doi.org/10.1021/ci7000204openalex-snapshot
Library Fingerprints: A Novel Approach to the Screening of Virtual Libraries
inferred← citeshttps://doi.org/10.1021/ci700040ropenalex-snapshot
Ligand-Based Virtual Screening by Novelty Detection with Self-Organizing Maps
inferred← citeshttps://doi.org/10.1021/ci700086mopenalex-snapshot
Exploring Peptide-likeness of Active Molecules Using 2D Fingerprint Methods
inferred← citeshttps://doi.org/10.1021/ci700087vopenalex-snapshot
Prediction of Ion Channel Activity Using Binary Kernel Discrimination
inferred← citeshttps://doi.org/10.1021/ci700099uopenalex-snapshot
Impact of Benchmark Data Set Topology on the Validation of Virtual Screening Methods: Exploration and Quantification by Spatial Statistics
inferred← citeshttps://doi.org/10.1021/ci7003253openalex-snapshot
Naïve Bayes Classification Using 2D Pharmacophore Feature Triplet Vectors
inferred← citeshttps://doi.org/10.1021/ci700356wopenalex-snapshot
Combining Pharmacophore Fingerprints and PLS-Discriminant Analysis for Virtual Screening and SAR Elucidation
inferred← citeshttps://doi.org/10.1021/ci700359jopenalex-snapshot
Flexophore, a New Versatile 3D Pharmacophore Descriptor That Considers Molecular Flexibility
inferred← citeshttps://doi.org/10.1021/ci7003626openalex-snapshot
Maximum Common Binding Modes (MCBM): Consensus Docking Scoring Using Multiple Ligand Information and Interaction Fingerprints
inferred← citeshttps://doi.org/10.1021/ci700413aopenalex-snapshot
Comparison of Similarity Coefficients for Clustering and Compound Selection
inferred← citeshttps://doi.org/10.1021/ci700461sopenalex-snapshot
Support-Vector-Machine-Based Ranking Significantly Improves the Effectiveness of Similarity Searching Using 2D Fingerprints and Multiple Reference Compounds
inferred← citeshttps://doi.org/10.1021/ci8000502openalex-snapshot
Evolving Interpretable Structure−Activity Relationships. 1. Reduced Graph Queries
inferred← citeshttps://doi.org/10.1021/ci800224hopenalex-snapshot
Effect of Data Standardization on Chemical Clustering and Similarity Searching
inferred← citeshttps://doi.org/10.1021/ci800229qopenalex-snapshot
Ligand-Target Interaction-Based Weighting of Substructures for Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci800249sopenalex-snapshot
How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space
inferred← citeshttps://doi.org/10.1021/ci8002649openalex-snapshot
Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data
inferred← citeshttps://doi.org/10.1021/ci800292dopenalex-snapshot
A Machine Learning Approach to Weighting Schemes in the Data Fusion of Similarity Coefficients
inferred← citeshttps://doi.org/10.1021/ci800326zopenalex-snapshot
Comparison of Molecular Fingerprint Methods on the Basis of Biological Profile Data
inferred← citeshttps://doi.org/10.1021/ci8004226openalex-snapshot
How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information
inferred← citeshttps://doi.org/10.1021/ci8004379openalex-snapshot
Influence Relevance Voting: An Accurate And Interpretable Virtual High Throughput Screening Method
inferred← citeshttps://doi.org/10.1021/ci800447gopenalex-snapshot
Development and Validation of a Novel Protein−Ligand Fingerprint To Mine Chemogenomic Space: Application to G Protein-Coupled Receptors and Their Ligands
inferred← citeshttps://doi.org/10.1021/ci8004644openalex-snapshot
Comparison of Nonbinary Similarity Coefficients for Similarity Searching, Clustering and Compound Selection
inferred← citeshttps://doi.org/10.1021/ci900004aopenalex-snapshot
Ligand Prediction from Protein Sequence and Small Molecule Information Using Support Vector Machines and Fingerprint Descriptors
inferred← citeshttps://doi.org/10.1021/ci900015bopenalex-snapshot
Unconventional 2D Shape Similarity Method Affords Comparable Enrichment as a 3D Shape Method in Virtual Screening Experiments
inferred← citeshttps://doi.org/10.1021/ci900043ropenalex-snapshot
APIF: A New Interaction Fingerprint Based on Atom Pairs and Its Application to Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci900074topenalex-snapshot
Novel Application of 2D and 3D-Similarity Searches To Identify Substrates among Cytochrome P450 2C9, 2D6, and 3A4
inferred← citeshttps://doi.org/10.1021/ci900108dopenalex-snapshot
Development of a Compound Class-Directed Similarity Coefficient That Accounts for Molecular Complexity Effects in Fingerprint Searching
inferred← citeshttps://doi.org/10.1021/ci900159fopenalex-snapshot
Shannon Entropy-Based Fingerprint Similarity Search Strategy
inferred← citeshttps://doi.org/10.1021/ci900204yopenalex-snapshot
LigMatch: A Multiple Structure-Based Ligand Matching Method for 3D Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci900228xopenalex-snapshot
Suitability of GRIND-Based Principal Properties for the Description of Molecular Similarity and Ligand-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci900419kopenalex-snapshot
Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation
inferred← citeshttps://doi.org/10.1021/ci9004223openalex-snapshot
Atom-Centered Interacting Fragments and Similarity Search Applications
inferred← citeshttps://doi.org/10.1021/ci900512gopenalex-snapshot
Design and Evaluation of Bonded Atom Pair Descriptors
inferred← citeshttps://doi.org/10.1021/jm049611iopenalex-snapshot
Molecular Surface Point Environments for Virtual Screening and the Elucidation of Binding Patterns (MOLPRINT 3D)
inferred← citeshttps://doi.org/10.1021/jm050090oopenalex-snapshot
Virtual Screening of Biogenic Amine-Binding G-Protein Coupled Receptors: Comparative Evaluation of Protein- and Ligand-Based Virtual Screening Protocols
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