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Predictive Power of Molecular Dynamics Receptor Structures in Virtual Screening
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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GROMACS 3.0: a package for molecular simulation and trajectory analysis
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An improved relaxed complex scheme for receptor flexibility in computer-aided drug design
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GROMACS: A message-passing parallel molecular dynamics implementation
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Elucidating the Inhibition Mechanism of HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors through Multicopy Molecular Dynamics Simulations
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An introduction to ROC analysis
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Computational evaluation of protein–small molecule binding
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Screening Drug-Like Compounds by Docking to Homology Models: A Systematic Study
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Discovery of Wild-Type and Y181C Mutant Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors Using Virtual Screening with Multiple Protein Structures
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Recipes for the Selection of Experimental Protein Conformations for Virtual Screening
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Ensemble Docking into Multiple Crystallographically Derived Protein Structures: An Evaluation Based on the Statistical Analysis of Enrichments
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An Evaluation of Explicit Receptor Flexibility in Molecular Docking Using Molecular Dynamics and Torsion Angle Molecular Dynamics
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Computational Drug Design Accommodating Receptor Flexibility: The Relaxed Complex Scheme
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Protein Flexibility and Species Specificity in Structure-Based Drug Discovery: Dihydrofolate Reductase as a Test System
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Information Decay in Molecular Docking Screens against Holo, Apo, and Modeled Conformations of Enzymes
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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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Unveiling the Full Potential of Flexible Receptor Docking Using Multiple Crystallographic Structures
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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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The GROMOS Biomolecular Simulation Program Package
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Docking and scoring in virtual screening for drug discovery: methods and applications
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Virtual screening: an endless staircase?
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High resolution structures of HIV-1 RT from four RT–inhibitor complexes
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A ligand-gated, hinged loop rearrangement opens a channel to a buried artificial protein cavity
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Accelerated molecular dynamics: A promising and efficient simulation method for biomolecules
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Mapping the Druggable Allosteric Space of G‐Protein Coupled Receptors: a Fragment‐Based Molecular Dynamics Approach
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The Many Roles of Computation in Drug Discovery
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Structure Selection for Protein Kinase Docking and Virtual Screening:Homology Models or Crystal Structures?
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