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Bioactive Conformational Biasing: A New Method for Focusing Conformational Ensembles on Bioactive-Like Conformers
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/3527609164openalex-snapshot
Pharmacophores and Pharmacophore Searches
inferredcites →https://doi.org/10.1002/9780470125809openalex-snapshot
Reviews in Computational Chemistry
inferredcites →https://doi.org/10.1002/jcc.10306openalex-snapshot
Detailed analysis of grid‐based molecular docking: A case study of CDOCKER—A CHARMm‐based MD docking algorithm
inferredcites →https://doi.org/10.1002/jcc.20506openalex-snapshot
A distance geometry heuristic for expanding the range of geometries sampled during conformational search
inferredcites →https://doi.org/10.1002/jcc.540110405openalex-snapshot
Macromodel—an integrated software system for modeling organic and bioorganic molecules using molecular mechanics
inferredcites →https://doi.org/10.1002/jcc.540160205openalex-snapshot
Poling: Promoting conformational variation
inferredcites →https://doi.org/10.1016/j.jmb.2005.12.012openalex-snapshot
Conformational Diversity of Ligands Bound to Proteins
inferredcites →https://doi.org/10.1016/s1093-3263(02)00204-8openalex-snapshot
Assessing the performance of OMEGA with respect to retrieving bioactive conformations
inferredcites →https://doi.org/10.1016/s1093-3263(03)00123-2openalex-snapshot
Analysis and optimization of structure-based virtual screening protocols (1): exploration of ligand conformational sampling techniques
inferredcites →https://doi.org/10.1016/s1359-6446(02)02483-2openalex-snapshot
Structure-based virtual screening: an overview
inferredcites →https://doi.org/10.1021/ci049753lopenalex-snapshot
Comparative Analysis of Protein-Bound Ligand Conformations with Respect to Catalyst's Conformational Space Subsampling Algorithms
inferredcites →https://doi.org/10.1021/ci6005454openalex-snapshot
Conformational Sampling of Bioactive Molecules: A Comparative Study
inferredcites →https://doi.org/10.1021/ci7000956openalex-snapshot
Assessment of Conformational Ensemble Sizes Necessary for Specific Resolutions of Coverage of Conformational Space
inferredcites →https://doi.org/10.1021/ci800130kopenalex-snapshot
Conformational Sampling of Druglike Molecules with MOE and Catalyst: Implications for Pharmacophore Modeling and Virtual Screening
inferredcites →https://doi.org/10.1021/ja00194a035openalex-snapshot
An internal-coordinate Monte Carlo method for searching conformational space
inferredcites →https://doi.org/10.1021/jm0003992openalex-snapshot
Detailed Analysis of Scoring Functions for Virtual Screening
inferredcites →https://doi.org/10.1021/jm00117a001openalex-snapshot
An analysis of current methodologies for conformational searching of complex molecules
inferredcites →https://doi.org/10.1021/jm011005popenalex-snapshot
5D-QSAR: The Key for Simulating Induced Fit?
inferredcites →https://doi.org/10.1021/jm030563wopenalex-snapshot
Conformational Analysis of Drug-Like Molecules Bound to Proteins: An Extensive Study of Ligand Reorganization upon Binding
inferredcites →https://doi.org/10.1023/a:1015930826903openalex-snapshot
Reproducing the conformations of protein-bound ligands: A critical evaluation of several popular conformational searching tools
inferredcites →https://doi.org/10.1023/a:1016320106741openalex-snapshot
Can we separate active from inactive conformations?
inferredcites →https://doi.org/10.1038/nature03197openalex-snapshot
Virtual screening of chemical libraries
inferredcites →https://doi.org/10.1038/nrd1799openalex-snapshot
Computer-based de novo design of drug-like molecules
inferredcites →https://doi.org/10.1093/nar/gkm289openalex-snapshot
Frog: a FRee Online druG 3D conformation generator
inferredcites →https://doi.org/10.1146/annurev.biophys.32.110601.142532openalex-snapshot
Molecular Recognition and Docking Algorithms
inferredcites →https://doi.org/10.1186/1471-2105-6-122openalex-snapshot
SuperLigands – a database of ligand structures derived from the Protein Data Bank
inferredcites →https://doi.org/10.1186/1471-2105-7-293openalex-snapshot
Representation of target-bound drugs by computed conformers: implications for conformational libraries
inferredcites →https://doi.org/10.2174/092986708783330683openalex-snapshot
Virtual Screening and Its Integration with Modern Drug Design Technologies
inferredcites →https://doi.org/10.2174/1568026023392940openalex-snapshot
History and Evolution of the Pharmacophore Concept in Computer-Aided Drug Design
inferredcites →https://doi.org/10.2174/157340907780809516openalex-snapshot
Computer-Aided Drug Design: Integration of Structure-Based and Ligand-Based Approaches in Drug Design
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/cplu.201200038openalex-snapshot
Quantitative Structure–Activity/Property Relationships: The Ubiquitous Links between Cause and Effect
inferred← citeshttps://doi.org/10.1007/s10822-017-0089-3openalex-snapshot
Bioactive focus in conformational ensembles: a pluralistic approach
inferred← citeshttps://doi.org/10.1016/j.jmgm.2011.12.009openalex-snapshot
Virtual screening filters for the design of type II p38 MAP kinase inhibitors: A fragment based library generation approach
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00259openalex-snapshot
Toward Focusing Conformational Ensembles on Bioactive Conformations: A Molecular Mechanics/Quantum Mechanics Study
inferred← citeshttps://doi.org/10.1021/ci100026xopenalex-snapshot
Drug-like Bioactive Structures and Conformational Coverage with the LigPrep/ConfGen Suite: Comparison to Programs MOE and Catalyst
inferred← citeshttps://doi.org/10.1021/ci100340wopenalex-snapshot
Sequence, Structure, and Active Site Analyses of p38 MAP Kinase: Exploiting DFG-out Conformation as a Strategy to Design New Type II Leads
inferred← citeshttps://doi.org/10.1186/s13321-023-00794-wopenalex-snapshot
Applying atomistic neural networks to bias conformer ensembles towards bioactive-like conformations
inferred← citeshttps://doi.org/10.1517/17460441.2010.513711openalex-snapshot
Biasing conformational ensembles towards bioactive-like conformers for ligand-based drug design
inferred← citeshttps://doi.org/10.1517/17460441.2011.554393openalex-snapshot
Three-dimensional structure generators of drug-like compounds: DG-AMMOS, an open-source package
inferred← citeshttps://doi.org/10.4155/fmc-2018-0400openalex-snapshot
Energy Windows for Computed Compound Conformers: Covering Artefacts Or Truly Large Reorganization Energies?
inferred← citeshttps://doi.org/10.6084/m9.figshare.26657362openalex-snapshot
Additional file 1 of Applying atomistic neural networks to bias conformer ensembles towards bioactive-like conformations
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