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Conformational Sampling of Druglike Molecules with MOE and Catalyst: Implications for Pharmacophore Modeling and 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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Flexible docking using tabu search and an empirical estimate of binding affinity
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Reviews in Computational Chemistry
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Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large‐Scale Survey on the Retrieval of Protein‐Bound Ligand Conformations.
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Development and testing of a general amber force field
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Molecular mechanics conformational analysis of cyclononane using the RIPS method and comparison with quantum‐mechanical calculations
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Validation of the general purpose tripos 5.2 force field
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Validation of the general purpose QUANTA ®3.2/CHARMm® force field
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Poling: Promoting conformational variation
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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Flexible 3D searching: The directed tweak technique
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Chemical Function Queries for 3D Database Search
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Analysis of Conformational Coverage. 1. Validation and Estimation of Coverage
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Molecular Complexity and Its Impact on the Probability of Finding Leads for Drug Discovery
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Comparative Analysis of Protein-Bound Ligand Conformations with Respect to Catalyst's Conformational Space Subsampling Algorithms
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Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations
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The Impact of Tautomer Forms on Pharmacophore-Based Virtual Screening
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Conformational Sampling of Bioactive Molecules: A Comparative Study
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Assessment of Conformational Ensemble Sizes Necessary for Specific Resolutions of Coverage of Conformational Space
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Torsion Angle Preference and Energetics of Small-Molecule Ligands Bound to Proteins
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A new approach to probing conformational space with molecular mechanics: random incremental pulse search
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An internal-coordinate Monte Carlo method for searching conformational space
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Flexible Alignment of Small Molecules
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An analysis of current methodologies for conformational searching of complex molecules
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Conformational Analysis of Drug-Like Molecules Bound to Proteins: An Extensive Study of Ligand Reorganization upon Binding
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Diverse, High-Quality Test Set for the Validation of Protein−Ligand Docking Performance
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F lex S: A Method for Fast Flexible Ligand Superposition
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Conformational energy penalties of protein-bound ligands
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Representation of target-bound drugs by computed conformers: implications for conformational libraries
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Energy Windows for Computed Compound Conformers: Covering Artefacts Or Truly Large Reorganization Energies?
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Automated Identification and Classification of Stereochemistry: Chirality and Double Bond Stereoisomerism
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