Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy - Test2 - elhamkhani - TriplyDB

Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

http://www.wikidata.org/entity/Q28251042

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High-affinity inhibitors of human NAD-dependent 15-hydroxyprostaglandin dehydrogenase: mechanisms of inhibition and structure-activity relationships Small-molecule inhibitors of dengue-virus entry Antiviral compounds discovered by virtual screening of small-molecule libraries against dengue virus E protein The Parkinson disease-linked LRRK2 protein mutation I2020T stabilizes an active state conformation leading to increased kinase activity Transglutaminase-2 interaction with heparin: identification of a heparin binding site that regulates cell adhesion to fibronectin-transglutaminase-2 matrix Computational prediction of native protein ligand-binding and enzyme active site sequences.Hierarchical docking of databases of multiple ligand conformations Molecular and biochemical characterization of human galactokinase and its small molecule inhibitors Design of HIV-1 integrase inhibitors targeting the catalytic domain as well as its interaction with LEDGF/p75: a scaffold hopping approach using salicylate and catechol groups Morpheeins – A New Pathway For Allosteric Drug Discovery~!2010-02-12~!2010-05-21~!2010-06-08~!Mechanism of action and inhibition of dehydrosqualene synthase MEDock: a web server for efficient prediction of ligand binding sites based on a novel optimization algorithm "Rules of Engagement" of Protein-Glycoconjugate Interactions: A Molecular View Achievable by using NMR Spectroscopy and Molecular Modeling Molecular docking as a popular tool in drug design, an in silico travel Machine-learning scoring functions to improve structure-based binding affinity prediction and virtual screening Pharmacophore Models and Pharmacophore-Based Virtual Screening: Concepts and Applications Exemplified on Hydroxysteroid Dehydrogenases Molecular dynamics simulations: advances and applications Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors Molecular docking and structure-based drug design strategies Surfing the Protein-Protein Interaction Surface Using Docking Methods: Application to the Design of PPI Inhibitors Protein-carbohydrate interactions studied by NMR: from molecular recognition to drug design Computational methods in drug discovery Exploring the role of receptor flexibility in structure-based drug discovery In silico discovery of aminoacyl-tRNA synthetase inhibitors Structure-based virtual screening for drug discovery: a problem-centric review Computational Insights into Substrate and Site Specificities, Catalytic Mechanism, and Protonation States of the Catalytic Asp Dyad of β -Secretase Molecular switches of the κ opioid receptor triggered by 6'-GNTI and 5'-GNTI.Development of a unique small molecule modulator of CXCR4 In-silico analysis of binding site features and substrate selectivity in plant flavonoid-3-O glycosyltransferases (F3GT) through molecular modeling, docking and dynamics simulation studies The role of water in activation mechanism of human N-formyl peptide receptor 1 (FPR1) based on molecular dynamics simulations Modeling ligand recognition at the P2Y12 receptor in light of X-ray structural information.Allosteric regulation of serine protease HtrA2 through novel non-canonical substrate binding pocket.Novel allosteric sites on Ras for lead generation Discovery of Mer kinase inhibitors by virtual screening using Structural Protein-Ligand Interaction Fingerprints.A Hydrogen-Bonded Polar Network in the Core of the Glucagon-Like Peptide-1 Receptor Is a Fulcrum for Biased Agonism: Lessons from Class B Crystal Structures Computational studies of the binding profile of phosphoinositide PtdIns (3,4,5) P₃ with the pleckstrin homology domain of an oomycete cellulose synthase X-ray structure of the [FeFe]-hydrogenase maturase HydE from Thermotoga maritima Structural basis for G9a-like protein lysine methyltransferase inhibition by BIX-01294 Establishing wild-type levels of catalytic activity on natural and artificial ( )8-barrel protein scaffolds Structure and Catalytic Mechanism of the Thioesterase CalE7 in Enediyne Biosynthesis

P2860

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P2860

Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

http://www.wikidata.org/entity/Q28251042

description

2004 nî lūn-bûn

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2004 թուականի Մարտին հրատարակուած գիտական յօդուած

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2004 թվականի մարտին հրատարակված գիտական հոդված

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2004年の論文

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2004年論文

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Glide: a new approach for rapi ...... assessment of docking accuracy

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Glide: a new approach for rapi ...... assessment of docking accuracy

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Glide: a new approach for rapi ...... assessment of docking accuracy

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Glide: a new approach for rapi ...... assessment of docking accuracy

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Glide: a new approach for rapi ...... assessment of docking accuracy

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Journal of Medicinal Chemistry

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Glide: a new approach for rapi ...... assessment of docking accuracy

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Daniel T Mainz

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David E Shaw

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Eric H Knoll

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Jasna J Klicic

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Jason K Perry

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Jay L Banks

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Matthew P Repasky

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Mee Shelley

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Perry Francis

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10.1021/JM0306430

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15027865

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