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Comparison of Ranking Methods for Virtual Screening in Lead-Discovery Programs
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/9783527613083openalex-snapshot
Virtual Screening for Bioactive Molecules
inferredcites →https://doi.org/10.1002/prot.10115openalex-snapshot
Principles of docking: An overview of search algorithms and a guide to scoring functions
inferredcites →https://doi.org/10.1002/qsar.19890080207openalex-snapshot
Comparison of Fragment Weighting Schemes for Substructural Analysis
inferredcites →https://doi.org/10.1002/qsar.19950140602openalex-snapshot
A Fast Algorithm For Selecting Sets Of Dissimilar Molecules From Large Chemical Databases
inferredcites →https://doi.org/10.1007/0-306-46883-2openalex-snapshot
Virtual Screening: An Alternative or Complement to High Throughput Screening?
inferredcites →https://doi.org/10.1016/s0097-8485(01)00094-8openalex-snapshot
Drug design by machine learning: support vector machines for pharmaceutical data analysis
inferredcites →https://doi.org/10.1016/s1093-3263(00)00061-9openalex-snapshot
Effectiveness of retrieval in similarity searches of chemical databases: a review of performance measures
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Virtual screening—an overview
inferredcites →https://doi.org/10.1016/s1367-5931(00)00219-2openalex-snapshot
Visual and computational analysis of structure–activity relationships in high-throughput screening data
inferredcites →https://doi.org/10.1021/ci0000631openalex-snapshot
LeadScope: Software for Exploring Large Sets of Screening Data
inferredcites →https://doi.org/10.1021/ci000397qopenalex-snapshot
Prediction of Biological Activity for High-Throughput Screening Using Binary Kernel Discrimination
inferredcites →https://doi.org/10.1021/ci00046a002openalex-snapshot
Atom pairs as molecular features in structure-activity studies: definition and applications
inferredcites →https://doi.org/10.1021/ci00046a003openalex-snapshot
Computer code for producing Eh-pH plots of equilibrium chemical systems
inferredcites →https://doi.org/10.1021/ci970431+openalex-snapshot
Identification of Biological Activity Profiles Using Substructural Analysis and Genetic Algorithms
inferredcites →https://doi.org/10.1021/ci980089gopenalex-snapshot
Recursive Partitioning Analysis of a Large Structure−Activity Data Set Using Three-Dimensional Descriptors
inferredcites →https://doi.org/10.1021/jm0010670openalex-snapshot
Discriminating between Drugs and Nondrugs by Prediction of Activity Spectra for Substances (PASS)
inferredcites →https://doi.org/10.1021/jm00251a014openalex-snapshot
Substructural analysis. Novel approach to the problem of drug design
inferredcites →https://doi.org/10.1021/jm00251a015openalex-snapshot
Preparation and antitumor activity of 4'-thio analogs of 2,2'-anhydro-1-.beta.-D-arabinofuranosylcytosine
inferredcites →https://doi.org/10.1021/jm010535iopenalex-snapshot
Data Analysis of High-Throughput Screening Results: Application of Multidomain Clustering to the NCI Anti-HIV Data Set
inferredcites →https://doi.org/10.1021/jm970666copenalex-snapshot
Can We Learn To Distinguish between “Drug-like” and “Nondrug-like” Molecules?
inferredcites →https://doi.org/10.1021/jm9706776openalex-snapshot
A Scoring Scheme for Discriminating between Drugs and Nondrugs
inferredcites →https://doi.org/10.1023/a:1009715923555openalex-snapshot
A Tutorial on Support Vector Machines for Pattern Recognition
inferredcites →https://doi.org/10.1093/biomet/63.3.413openalex-snapshot
Multivariate Binary Discrimination by the Kernel Method
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Mining High‐Throughput Screening Data by Novel Knowledge‐Based Optimization Analysis
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Virtual Screening and Bioactivity Modeling for G Protein‐Coupled Receptors
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New Allosteric Modulators of Metabotropic Glutamate Receptor 5 (mGluR5) Found by Ligand‐Based Virtual Screening
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Status of HTS Data Mining Approaches
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Dock around the Clock – Current Status of Small Molecule Docking and Scoring
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Similarity Metrics and Descriptor Spaces – Which Combinations to Choose?
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Radiometric Normalization
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kNNsim: k-Nearest neighbors similarity with genetic algorithm features optimization enhances the prediction of activity classes for small molecules
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Evaluation of machine-learning methods for ligand-based virtual screening
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Optimization of biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists using QSAR modeling, classification techniques and virtual screening
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Molecular similarity and diversity in chemoinformatics: From theory to applications
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Compound Selection Using Measures of Similarity and Dissimilarity
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Fundamental considerations in drug design
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Prediction of human major histocompatibility complex class II binding peptides by continuous kernel discrimination method
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Discovery of LRRK2 inhibitors using sequential in silico joint pharmacophore space (JPS) and ensemble docking
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Ligand based virtual screening using SVM on GPU
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An efficient tool for identifying inhibitors based on 3D-QSAR and docking using feature-shape pharmacophore of biologically active conformation – A case study with CDK2/CyclinA
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Virtual screening studies on HIV-1 reverse transcriptase inhibitors to design potent leads
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Synthesis and pharmacological evaluation of selective MAO-A inhibitors using structure and pharmacophore-based drug design
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GPU-accelerated Chemical Similarity Assessment for Large Scale Databases
inferred← citeshttps://doi.org/10.1021/ci030035topenalex-snapshot
Classification of Dopamine Antagonists Using TFS-Based Artificial Neural Network
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Comparison of Support Vector Machine and Artificial Neural Network Systems for Drug/Nondrug Classification
inferred← citeshttps://doi.org/10.1021/ci034231bopenalex-snapshot
Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures
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Automatic Generation of Complementary Descriptors with Molecular Graph Networks
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Analysis of Data Fusion Methods in Virtual Screening: Similarity and Group Fusion
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Virtual Screening of Molecular Databases Using a Support Vector Machine
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An Extensive Test of 14 Scoring Functions Using the PDBbind Refined Set of 800 Protein−Ligand Complexes
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Enrichment of Ligands for the Serotonin Receptor Using the Shape Signatures Approach
inferred← citeshttps://doi.org/10.1021/ci049867xopenalex-snapshot
Enhancing the Effectiveness of Virtual Screening by Fusing Nearest Neighbor Lists: A Comparison of Similarity Coefficients
inferred← citeshttps://doi.org/10.1021/ci0500177openalex-snapshot
A Discussion of Measures of Enrichment in Virtual Screening: Comparing the Information Content of Descriptors with Increasing Levels of Sophistication
inferred← citeshttps://doi.org/10.1021/ci0502808openalex-snapshot
Novel Statistical Approach for Primary High-Throughput Screening Hit Selection
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New Methods for Ligand-Based Virtual Screening: Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching
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Virtual Screening Using Binary Kernel Discrimination: Analysis of Pesticide Data
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Assessing Different Classification Methods for Virtual Screening
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Introducing the Consensus Modeling Concept in Genetic Algorithms: Application to Interpretable Discriminant Analysis
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NIPALSTREE: A New Hierarchical Clustering Approach for Large Compound Libraries and Its Application to Virtual Screening
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Virtual Screening Using Binary Kernel Discrimination: Effect of Noisy Training Data and the Optimization of Performance
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Large-Scale Annotation of Small-Molecule Libraries Using Public Databases
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Combining Pharmacophore Fingerprints and PLS-Discriminant Analysis for Virtual Screening and SAR Elucidation
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Ranking Chemical Structures for Drug Discovery: A New Machine Learning Approach
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Improving Structure-Based Virtual Screening by Multivariate Analysis of Scoring Data
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