Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database.
about
Blind prediction of HIV integrase binding from the SAMPL4 challengeInhibition of myeloperoxidase: evaluation of 2H-indazoles and 1H-indazolones.Non-peptidic cruzain inhibitors with trypanocidal activity discovered by virtual screening and in vitro assayDiscovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual ScreeningFragment Screening of Soluble Epoxide Hydrolase for Lead Generation-Structure-Based Hit Evaluation and Chemistry ExplorationDesign of nucleotide-mimetic and non-nucleotide inhibitors of the translation initiation factor eIF4E: Synthesis, structural and functional characterisationIdentification of an Atg8-Atg3 protein-protein interaction inhibitor from the medicines for Malaria Venture Malaria Box active in blood and liver stage Plasmodium falciparum parasitesBCL::Conf: small molecule conformational sampling using a knowledge based rotamer libraryVirtual Screening Approaches towards the Discovery of Toll-Like Receptor ModulatorsCovalent docking of large libraries for the discovery of chemical probesInhibition of Peroxidase Activity of Cytochrome c: De Novo Compound Discovery and ValidationCovalent docking predicts substrates for haloalkanoate dehalogenase superfamily phosphatasesVirtual screening models for prediction of HIV-1 RT associated RNase H inhibitionLigand pose and orientational sampling in molecular dockingFast docking on graphics processing units via Ray-CastingInhibitor ranking through QM based chelation calculations for virtual screening of HIV-1 RNase H inhibitionVirtual Screening of Peptide and Peptidomimetic Fragments Targeted to Inhibit Bacterial Dithiol Oxidase DsbATargeting Lysine Deacetylases (KDACs) in ParasitesIn Silico Discovery of Novel Potent Antioxidants on the Basis of Pulvinic Acid and Coumarine Derivatives and Their Experimental EvaluationEnhancements to the Rosetta Energy Function Enable Improved Identification of Small Molecules that Inhibit Protein-Protein InteractionsNovel Activities of Select NSAID R-Enantiomers against Rac1 and Cdc42 GTPasesZINC 15--Ligand Discovery for EveryoneSmall-molecule 3D structure prediction using open crystallography dataConfab - Systematic generation of diverse low-energy conformersPubChem3D: Conformer generationAccessing biological actions of Ganoderma secondary metabolites by in silico profilingCoupling Protein Side-Chain and Backbone Flexibility Improves the Re-design of Protein-Ligand SpecificityZINC: a free tool to discover chemistry for biologyA Discovery Strategy for Selective Inhibitors of c-Src in Complex with the Focal Adhesion Kinase SH3/SH2-binding Region.Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop.Parallel functional changes in independent testis-specific duplicates of Aldehyde dehydrogenase in DrosophilaApplication of the 4D fingerprint method with a robust scoring function for scaffold-hopping and drug repurposing strategies.Isoenzyme- and allozyme-specific inhibitors: 2,2'-dihydroxybenzophenones and their carbonyl N-analogues that discriminate between human glutathione transferase A1-1 and P1-1 allozymes.Ultra-High-Throughput Structure-Based Virtual Screening for Small-Molecule Inhibitors of Protein-Protein Interactions.Rosetta and the Design of Ligand Binding Sites."Solvent hydrogen-bond occlusion": A new model of polar desolvation for biomolecular energetics.Comparison of ultra-fast 2D and 3D ligand and target descriptors for side effect prediction and network analysis in polypharmacology.CSAR benchmark exercise 2011-2012: evaluation of results from docking and relative ranking of blinded congeneric seriesEffects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis.Docking challenge: protein sampling and molecular docking performance.
P2860
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P2860
Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database.
description
2010 nî lūn-bûn
@nan
2010 թուականի Ապրիլին հրատարակուած գիտական յօդուած
@hyw
2010 թվականի ապրիլին հրատարակված գիտական հոդված
@hy
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
name
Conformer generation with OMEG ...... Cambridge Structural Database.
@ast
Conformer generation with OMEG ...... Cambridge Structural Database.
@en
type
label
Conformer generation with OMEG ...... Cambridge Structural Database.
@ast
Conformer generation with OMEG ...... Cambridge Structural Database.
@en
prefLabel
Conformer generation with OMEG ...... Cambridge Structural Database.
@ast
Conformer generation with OMEG ...... Cambridge Structural Database.
@en
P2093
P2860
P356
P1476
Conformer generation with OMEG ...... Cambridge Structural Database.
@en
P2093
A Geoffrey Skillman
Benjamin A Ellingson
Gregory L Warren
Matthew T Stahl
Paul C D Hawkins
P2860
P304
P356
10.1021/CI100031X
P577
2010-04-01T00:00:00Z