Comparison of Shape-Matching and Docking as Virtual Screening Tools
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Prospective virtual screening with Ultrafast Shape Recognition: the identification of novel inhibitors of arylamine N-acetyltransferasesIdentification of a chemical probe for NAADP by virtual screeningThree-dimensional compound comparison methods and their application in drug discoveryMolecular Shape and Medicinal Chemistry: A PerspectiveDiscovery and Optimization of a Selective Ligand for the Switch/Sucrose Nonfermenting-Related Bromodomains of Polybromo Protein-1 by the Use of Virtual Screening and Hydration AnalysisIdentification of an Atg8-Atg3 protein-protein interaction inhibitor from the medicines for Malaria Venture Malaria Box active in blood and liver stage Plasmodium falciparum parasitesSimilar compounds versus similar conformers: complementarity between PubChem 2-D and 3-D neighboring setsStereoselective virtual screening of the ZINC database using atom pair 3D-fingerprintsPubChem Substance and Compound databasesVirtual Screening Approaches towards the Discovery of Toll-Like Receptor ModulatorsRational methods for the selection of diverse screening compoundsNovel Activities of Select NSAID R-Enantiomers against Rac1 and Cdc42 GTPasesQuantitative structure-activity relationship and molecular docking studies of a series of quinazolinonyl analogues as inhibitors of gamma amino butyric acid aminotransferasePharmit: interactive exploration of chemical spaceStudying a Drug-like, RNA-Focused Small Molecule Library Identifies Compounds That Inhibit RNA Toxicity in Myotonic DystrophyZINC: a free tool to discover chemistry for biologyProtein structure prediction provides comparable performance to crystallographic structures in docking-based virtual screening.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.Ultrafast protein structure-based virtual screening with Panther.Ultra-High-Throughput Structure-Based Virtual Screening for Small-Molecule Inhibitors of Protein-Protein Interactions.What do we know and when do we know it?Exploring chemical space for drug discovery using the chemical universe database.Identification of Novel Ezrin Inhibitors Targeting Metastatic Osteosarcoma by Screening Open Access Malaria Box.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.Structural protein-ligand interaction fingerprints (SPLIF) for structure-based virtual screening: method and benchmark study.Benefits of statistical molecular design, covariance analysis, and reference models in QSAR: a case study on acetylcholinesterase.Identification of fragments targeting an alternative pocket on HIV-1 gp41 by NMR screening and similarity searching.Enrichment assessment of multiple virtual screening strategies for Toll-like receptor 8 agonists based on a maximal unbiased benchmarking data set.Anti-HIV small-molecule binding in the peptide subpocket of the CXCR4:CVX15 crystal structure.Conformation-opioid activity relationships of bicyclic guanidines from 3D similarity analysis.Identification, structure-activity relationships and molecular modeling of potent triamine and piperazine opioid ligands.Implementation of a fluorescence-based screening assay identifies histamine H3 receptor antagonists clobenpropit and iodophenpropit as subunit-selective N-methyl-D-aspartate receptor antagonists.Molecular dynamics simulations reveal ligand-controlled positioning of a peripheral protein complex in membranes.The importance of discerning shape in molecular pharmacology.PubChem3D: Diversity of shape.Optimisation of the anti-Trypanosoma brucei activity of the opioid agonist U50488Novel human mPGES-1 inhibitors identified through structure-based virtual screening.A python-based docking program utilizing a receptor bound ligand shape: PythDock.Shape-based virtual screening with volumetric aligned molecular shapes
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P2860
Comparison of Shape-Matching and Docking as Virtual Screening Tools
description
im Januar 2007 veröffentlichter wissenschaftlicher Artikel
@de
scientific article published on 01 January 2007
@en
wetenschappelijk artikel
@nl
наукова стаття, опублікована в січні 2007
@uk
name
Comparison of Shape-Matching and Docking as Virtual Screening Tools
@en
Comparison of Shape-Matching and Docking as Virtual Screening Tools
@nl
type
label
Comparison of Shape-Matching and Docking as Virtual Screening Tools
@en
Comparison of Shape-Matching and Docking as Virtual Screening Tools
@nl
prefLabel
Comparison of Shape-Matching and Docking as Virtual Screening Tools
@en
Comparison of Shape-Matching and Docking as Virtual Screening Tools
@nl
P356
P1476
Comparison of shape-matching and docking as virtual screening tools
@en
P2093
A Geoffrey Skillman
Anthony Nicholls
P356
10.1021/JM0603365
P407
P577
2007-01-01T00:00:00Z