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FlexX‐Scan: Fast, structure‐based virtual screening
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Outgoing claims: the papers this work cites, builds on, or argues with.
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SuperStar: A Knowledge-based Approach for Identifying Interaction Sites in Proteins
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FlexE: efficient molecular docking considering protein structure variations
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New molecular shape descriptors: Application in database screening
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The computer program LUDI: A new method for the de novo design of enzyme inhibitors
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LUDI: rule-based automatic design of new substituents for enzyme inhibitor leads
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Binding site characteristics in structure-based virtual screening: evaluation of current docking tools
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Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation
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Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites
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Structure-based virtual screening: an overview
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High-throughput docking for lead generation
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Similarity Searching Using Reduced Graphs
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Further Development of Reduced Graphs for Identifying Bioactive Compounds
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Molecular Similarity Analysis and Virtual Screening by Mapping of Consensus Positions in Binary-Transformed Chemical Descriptor Spaces with Variable Dimensionality
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Fast Similarity Search in Three-Dimensional Structure Databases
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Chemical Similarity Searches Using Latent Semantic Structural Indexing (LaSSI) and Comparison to TOPOSIM
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Definition and display of steric, hydrophobic, and hydrogen bonding properties of ligand binding sites in proteins using Lee and Richards accessible surface: validation of a high-resolution graphical tool for drug design
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A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
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Shape Signatures: A New Approach to Computer-Aided Ligand- and Receptor-Based Drug Design
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HierVLS Hierarchical Docking Protocol for Virtual Ligand Screening of Large-Molecule Databases
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Multiple automatic base selection: Protein–ligand docking based on incremental construction without manual intervention
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IsoStar: A library of information about nonbonded interactions
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CombiDOCK: Structure-based combinatorial docking and library design
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Do active site conformations of small ligands correspond to low free-energy solution structures?
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PRO_SELECT: Combining structure-based drug design and combinatorial chemistry for rapid lead discovery. 1. Technology
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A recursive algorithm for efficient combinatorial library docking
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Reproducing the conformations of protein-bound ligands: A critical evaluation of several popular conformational searching tools
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Flexible docking under pharmacophore type constraints
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Distilling the essential features of a protein surface for improving protein-ligand docking, scoring, and virtual screening
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Correlation of crystal data to analyse and predict ligand-receptor interactions
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The FlexX Database Docking Environment - Rational Extraction of Receptor Based Pharmacophores
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Harnessing deep learning in bioinformatics- opportunities, challenges, and ethical considerations
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