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Lessons in Molecular Recognition. 2. Assessing and Improving Cross-Docking Accuracy
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Detailed analysis of grid‐based molecular docking: A case study of CDOCKER—A CHARMm‐based MD docking algorithm
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CHARMM : A program for macromolecular energy, minimization, and dynamics calculations
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A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance
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Comparing protein–ligand docking programs is difficult
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Effective handling of induced‐fit motion in flexible docking
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ROSETTALIGAND: Protein–small molecule docking with full side‐chain flexibility
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A Fast Flexible Docking Method using an Incremental Construction Algorithm
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Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen
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Protein Flexibility in Ligand Docking and Virtual Screening to Protein Kinases
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Assessing the performance of OMEGA with respect to retrieving bioactive conformations
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Prioritizing the proteome: identifying pharmaceutically relevant targets
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Novel technologies for virtual screening
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On Evaluating Molecular-Docking Methods for Pose Prediction and Enrichment Factors
inferredcites →https://doi.org/10.1021/ci050467zopenalex-snapshot
Fully Automated Flexible Docking of Ligands into Flexible Synthetic Receptors Using Forward and Inverse Docking Strategies
inferredcites →https://doi.org/10.1021/jm030209yopenalex-snapshot
Lessons in Molecular Recognition: The Effects of Ligand and Protein Flexibility on Molecular Docking Accuracy
inferredcites →https://doi.org/10.1021/jm0302997openalex-snapshot
Evaluation of Docking Performance: Comparative Data on Docking Algorithms
inferredcites →https://doi.org/10.1021/jm0306430openalex-snapshot
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
inferredcites →https://doi.org/10.1021/jm040163oopenalex-snapshot
A Shape-Based 3-D Scaffold Hopping Method and Its Application to a Bacterial Protein−Protein Interaction
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The PDBbind Database: Methodologies and Updates
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A Critical Assessment of Docking Programs and Scoring Functions
inferredcites →https://doi.org/10.1021/jm050540copenalex-snapshot
Novel Procedure for Modeling Ligand/Receptor Induced Fit Effects
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Prediction of Protein−Ligand Interactions. Docking and Scoring: Successes and Gaps
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Absolute Hydration Free Energy Scale for Alkali and Halide Ions Established from Simulations with a Polarizable Force Field
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The sensitivity of the results of molecular docking to induced fit effects: Application to thrombin, thermolysin and neuraminidase
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Docking and scoring in virtual screening for drug discovery: methods and applications
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Gapped BLAST and PSI-BLAST: a new generation of protein database search programs
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A graph‐theory algorithm for rapid protein side‐chain prediction
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Structural Biology and Drug Discovery
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