A model binding site for testing scoring functions in molecular docking
about
Diazepam-bound GABAA receptor models identify new benzodiazepine binding-site ligandsLessons from the lysozyme of phage T4Structure-based activity prediction for an enzyme of unknown functionPredicting absolute ligand binding free energies to a simple model siteRescoring Docking Hit Lists for Model Cavity Sites: Predictions and Experimental TestingOne Scaffold, Three Binding Modes: Novel and Selective Pteridine Reductase 1 Inhibitors Derived from Fragment Hits Discovered by Virtual ScreeningZINC--a free database of commercially available compounds for virtual screeningPredicting Ligand Binding Affinity with Alchemical Free Energy Methods in a Polar Model Binding SiteComplementarity Between a Docking and a High-Throughput Screen in Discovering New Cruzain InhibitorsNovel Ligands for a Purine Riboswitch Discovered by RNA-Ligand DockingEngineering a model protein cavity to catalyze the Kemp eliminationThe Impact of Introducing a Histidine into an Apolar Cavity Site on Docking and Ligand RecognitionDe Novo Design of Protein Kinase Inhibitors by in Silico Identification of Hinge Region-Binding FragmentsRoles for Ordered and Bulk Solvent in Ligand Recognition and Docking in Two Related CavitiesIncorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discoveryHydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and ThermodynamicsBinding-site assessment by virtual fragment screeningLigand pose and orientational sampling in molecular dockingZINC 15--Ligand Discovery for EveryoneZINC: a free tool to discover chemistry for biologyBenchmarking sets for molecular dockingDecoys for dockingBringing Clarity to the Prediction of Protein-Ligand Binding Free Energies via "Blurring"Heterogeneous preferential solvation of water and trifluoroethanol in homologous lysozymes.Docking screens: right for the right reasons?Identifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamics.Docking Screens for Novel Ligands Conferring New Biology.Virtual screening of chemical libraries.Here be dragons: docking and screening in an uncharted region of chemical spaceEvaluation of an inverse molecular design algorithm in a model binding siteAn effective docking strategy for virtual screening based on multi-objective optimization algorithm.Structure-based discovery of beta2-adrenergic receptor ligands.Molecular docking screens using comparative models of proteinsStructure-based discovery of A2A adenosine receptor ligands.In Silico Identification of Mimicking Molecules as Defense Inducers Triggering Jasmonic Acid Mediated Immunity against Alternaria Blight Disease in Brassica Species.Virtual fragment screening for novel inhibitors of 6-phosphogluconate dehydrogenase.Mapping the hydration dynamics of ubiquitinThe Binding Energy Distribution Analysis Method (BEDAM) for the Estimation of Protein-Ligand Binding Affinities.Advances and challenges in protein-ligand dockingStructure-based virtual screening of small-molecule antagonists of platelet integrin αIIbβ3 that do not prime the receptor to bind ligand
P2860
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P2860
A model binding site for testing scoring functions in molecular docking
description
2002 nî lūn-bûn
@nan
2002 թուականի Սեպտեմբերին հրատարակուած գիտական յօդուած
@hyw
2002 թվականի սեպտեմբերին հրատարակված գիտական հոդված
@hy
2002年の論文
@ja
2002年学术文章
@wuu
2002年学术文章
@zh-cn
2002年学术文章
@zh-hans
2002年学术文章
@zh-my
2002年学术文章
@zh-sg
2002年學術文章
@yue
name
A model binding site for testing scoring functions in molecular docking
@ast
A model binding site for testing scoring functions in molecular docking
@en
A model binding site for testing scoring functions in molecular docking
@nl
type
label
A model binding site for testing scoring functions in molecular docking
@ast
A model binding site for testing scoring functions in molecular docking
@en
A model binding site for testing scoring functions in molecular docking
@nl
prefLabel
A model binding site for testing scoring functions in molecular docking
@ast
A model binding site for testing scoring functions in molecular docking
@en
A model binding site for testing scoring functions in molecular docking
@nl
P2093
P1476
A model binding site for testing scoring functions in molecular docking
@en
P2093
Binqing Q Wei
Brian K Shoichet
Brian W Matthews
Larry H Weaver
Walter A Baase
P304
P356
10.1016/S0022-2836(02)00777-5
P407
P577
2002-09-13T00:00:00Z