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Application of Support Vector Machine to Three-Dimensional Shape-Based Virtual Screening Using Comprehensive Three-Dimensional Molecular Shape Overlay with Known Inhibitors
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Outgoing claims: the papers this work cites, builds on, or argues with.
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A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape
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The Nature of Statistical Learning Theory
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ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI)
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Computational Chemical Graph Theory
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2D QSAR and similarity studies on cruzain inhibitors aimed at improving selectivity over cathepsin L
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Similarity-based virtual screening using 2D fingerprints
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A comparison of ligand based virtual screening methods and application to corticotropin releasing factor 1 receptor
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Artificial neural networks for computer-based molecular design
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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QSAR and k-Nearest Neighbor Classification Analysis of Selective Cyclooxygenase-2 Inhibitors Using Topologically-Based Numerical Descriptors
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Random Forest: A Classification and Regression Tool for Compound Classification and QSAR Modeling
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ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
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Interpreting Computational Neural Network QSAR Models: A Measure of Descriptor Importance
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How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information
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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening
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Virtual Screening Workflow Development Guided by the “Receiver Operating Characteristic” Curve Approach. Application to High-Throughput Docking on Metabotropic Glutamate Receptor Subtype 4
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Molecular Shape Technologies in Drug Discovery: Methods and Applications
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A Structure-Affinity and Comparative Molecular Field Analysis of Sigma-2 (σ2) Receptor Ligands
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