Contribution of conformer focusing to the uncertainty in predicting free energies for protein-ligand binding.
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Beyond picomolar affinities: quantitative aspects of noncovalent and covalent binding of drugs to proteinsInhibitor designing, virtual screening, and docking studies for methyltransferase: A potential target against dengue virusStructure-based optimization of cephalothin-analogue boronic acids as β-lactamase inhibitorsComplementarity Between a Docking and a High-Throughput Screen in Discovering New Cruzain InhibitorsThe Impact of Introducing a Histidine into an Apolar Cavity Site on Docking and Ligand RecognitionPrediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital methodAMMOS: Automated Molecular Mechanics Optimization tool for in silico ScreeningLigand pose and orientational sampling in molecular dockingDocking Screens for Novel Ligands Conferring New Biology.Prediction of the water content in protein binding sitesFrom docking false-positive to active anti-HIV agent.MS-DOCK: accurate multiple conformation generator and rigid docking protocol for multi-step virtual ligand screening.An interaction-motif-based scoring function for protein-ligand docking.Binding affinity prediction with property-encoded shape distribution signaturesSelecting RNA aptamers for synthetic biology: investigating magnesium dependence and predicting binding affinityFrom laptop to benchtop to bedside: structure-based drug design on protein targets.Structural Analysis of Chemokine Receptor-Ligand Interactions.Virtual screening of chemical libraries for drug discovery.Methyl effects on protein-ligand bindingTesting physical models of passive membrane permeation.A comparative analysis of protein targets of withdrawn cardiovascular drugs in human and mouseThe promiscuous protein binding ability of erythrosine B studied by metachromasy (metachromasia).Modeling of the Reaction Mechanism of Enzymatic Radical C-C Coupling by Benzylsuccinate Synthase.Hunting for predictive computational drug-discovery models.Accurate prediction of the bound form of the Akt pleckstrin homology domain using normal mode analysis to explore structural flexibilityEfficient drug lead discovery and optimization.Binding of small-molecule ligands to proteins: "what you see" is not always "what you get".Biasing conformational ensembles towards bioactive-like conformers for ligand-based drug design.High-throughput and in silico screenings in drug discovery.Enthalpic and entropic contributions in the transesterification of sucrose: computational study of lipases and subtilisin.Conformational energy range of ligands in protein crystal structures: The difficult quest for accurate understanding.Energetics of Glutathione Binding to Human Eukaryotic Elongation Factor 1 Gamma: Isothermal Titration Calorimetry and Molecular Dynamics Studies.Accounting for ligand conformational restriction in calculations of protein-ligand binding affinities.QM/MM refinement and analysis of protein bound retinoic acid.Rationalizing tight ligand binding through cooperative interaction networks.Understanding the molecular basis of HBV drug resistance by molecular modeling.Limits of Free Energy Computation for Protein-Ligand Interactions.Asymmetric reduction of ketones and β-keto esters by (S)-1-phenylethanol dehydrogenase from denitrifying bacterium Aromatoleum aromaticum.Testing inhomogeneous solvation theory in structure-based ligand discovery.The good, the bad and the twisted: a survey of ligand geometry in protein crystal structures.
P2860
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P2860
Contribution of conformer focusing to the uncertainty in predicting free energies for protein-ligand binding.
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年学术文章
@wuu
2006年学术文章
@zh
2006年学术文章
@zh-cn
2006年学术文章
@zh-hans
2006年学术文章
@zh-my
2006年学术文章
@zh-sg
2006年學術文章
@yue
2006年學術文章
@zh-hant
name
Contribution of conformer focu ...... es for protein-ligand binding.
@en
Contribution of conformer focu ...... es for protein-ligand binding.
@nl
type
label
Contribution of conformer focu ...... es for protein-ligand binding.
@en
Contribution of conformer focu ...... es for protein-ligand binding.
@nl
prefLabel
Contribution of conformer focu ...... es for protein-ligand binding.
@en
Contribution of conformer focu ...... es for protein-ligand binding.
@nl
P356
P1476
Contribution of conformer focu ...... es for protein-ligand binding.
@en
P2093
Julian Tirado-Rives
P304
P356
10.1021/JM060763I
P407
P577
2006-10-01T00:00:00Z