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Effective handling of induced‐fit motion in flexible docking
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Automated flexible ligand docking method and its application for database search
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Docking small ligands in flexible binding sites
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Assessing energy functions for flexible docking
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Harmonic modes as variables to approximately account for receptor flexibility in ligand-receptor docking simulations: Application to DNA minor groove ligand complex
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Flexible protein–ligand docking by global energy optimization in internal coordinates
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Flexible docking allowing induced fit in proteins: Insights from an open to closed conformational isomers
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Exploring the active site of herpes simplex virus type-1 thymidine kinase by X-ray crystallography of complexes with aciclovir and other ligands
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Screening a peptidyl database for potential ligands to proteins with side-chain flexibility
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Side-chain flexibility in proteins upon ligand binding
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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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Conformational analysis of flexible ligands in macromolecular receptor sites
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Automated docking to multiple target structures: Incorporation of protein mobility and structural water heterogeneity in AutoDock
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A new test set for validating predictions of protein–ligand interaction
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A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance
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Comparative evaluation of eight docking tools for docking and virtual screening accuracy
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A Fast Flexible Docking Method using an Incremental Construction Algorithm
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Molecular docking to ensembles of protein structures 1 1Edited by B. Honig
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Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen
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FlexE: efficient molecular docking considering protein structure variations
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Distributed automated docking of flexible ligands to proteins: Parallel applications of AutoDock 2.4
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A method for fast energy estimation and visualization of protein-ligand interaction
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A geometric approach to macromolecule-ligand interactions
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Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
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Conformational Changes Observed in Enzyme Crystal Structures upon Substrate Binding
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Ligand-Induced Conformational Changes: Improved Predictions of Ligand Binding Conformations and Affinities
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Efficient Conformational Sampling of Local Side-chain Flexibility
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Ligand docking to proteins with discrete side-chain flexibility
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The Structural Basis of Estrogen Receptor/Coactivator Recognition and the Antagonism of This Interaction by Tamoxifen
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A method for including protein flexibility in protein-ligand docking: improving tools for database mining and virtual screening
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Virtual screening and fast automated docking methods
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A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
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Protein-Based Virtual Screening of Chemical Databases. 1. Evaluation of Different Docking/Scoring Combinations
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Surflex: Fully Automatic Flexible Molecular Docking Using a Molecular Similarity-Based Search Engine
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Lessons in Molecular Recognition: The Effects of Ligand and Protein Flexibility on Molecular Docking Accuracy
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Evaluation of Docking Performance: Comparative Data on Docking Algorithms
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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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inferredcites →https://doi.org/10.1021/jm049756popenalex-snapshot
Soft Docking and Multiple Receptor Conformations in Virtual Screening
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Virtual screening with solvation and ligand-induced complementarity
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Structure of bovine pancreatic trypsin inhibitor at 125 K definition of carboxyl-terminal residues Gly57 and Ala58
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Multiple diverse ligands binding at a single protein site: A matter of pre‐existing populations
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Structure-Based Strategies for Drug Design and Discovery
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Development of an efficient automated docking method.
inferredcites →https://doi.org/10.1248/cpb.41.1203openalex-snapshot
Application and evaluation of the automated docking method.
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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