Flexible ligand docking to multiple receptor conformations: a practical alternative
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Insights into Protein-Ligand Interactions: Mechanisms, Models, and MethodsCharting a Path to Success in Virtual ScreeningProtein flexibility in docking and surface mappingExploring the role of receptor flexibility in structure-based drug discoveryBenzimidazole inhibitors of the protein kinase CHK2: Clarification of the binding mode by flexible side chain docking and protein–ligand crystallographyNew conformational state of NHERF1-CXCR2 signaling complex captured by crystal lattice trappingCovalent docking of large libraries for the discovery of chemical probesVirtual screening: an endless staircase?Conformational transitions upon ligand binding: holo-structure prediction from apo conformationsComputational fragment-based binding site identification by ligand competitive saturationModeling of human prokineticin receptors: interactions with novel small-molecule binders and potential off-target drugsSystematic exploitation of multiple receptor conformations for virtual ligand screeningCan the energy gap in the protein-ligand binding energy landscape be used as a descriptor in virtual ligand screening?Ensemble generation and the influence of protein flexibility on geometric tunnel prediction in cytochrome P450 enzymesA structure-based model for predicting serum albumin bindingAn Effective Approach for Clustering InhA Molecular Dynamics Trajectory Using Substrate-Binding Cavity FeaturesGeauxDock: Accelerating Structure-Based Virtual Screening with Heterogeneous ComputingDrug design for ever, from hype to hopeThe role of dynamic conformational ensembles in biomolecular recognitionBuilding a virtual ligand screening pipeline using free software: a surveyAdaptability in protein structures: structural dynamics and implications in ligand design.A flexible docking scheme efficiently captures the energetics of glycan-cyanovirin binding.Method for identification of rigid domains and hinge residues in proteins based on exhaustive enumeration.The intrinsic dynamics of enzymes plays a dominant role in determining the structural changes induced upon inhibitor bindingIn Pursuit of Fully Flexible Protein-Ligand Docking: Modeling the Bilateral Mechanism of Binding.Monte Carlo replica-exchange based ensemble docking of protein conformations.Predicting Protein Dynamics and Allostery Using Multi-Protein Atomic Distance Constraints.Pre-existing soft modes of motion uniquely defined by native contact topology facilitate ligand binding to proteinsMinimal ensembles of side chain conformers for modeling protein-protein interactionsMethods of protein structure comparison.Tackling the challenges posed by target flexibility in drug design.Compound activity prediction using models of binding pockets or ligand properties in 3D.Binary image representation of a ligand binding site: its application to efficient sampling of a conformational ensembleMultidrug binding properties of the AcrB efflux pump characterized by molecular dynamics simulations.Docking challenge: protein sampling and molecular docking performance.Flexibility and binding affinity in protein-ligand, protein-protein and multi-component protein interactions: limitations of current computational approaches.Change in allosteric network affects binding affinities of PDZ domains: analysis through perturbation response scanning.Toward a molecular understanding of the interaction of dual specificity phosphatases with substrates: insights from structure-based modeling and high throughput screening.Fpocket: an open source platform for ligand pocket detection.Molecular docking screens using comparative models of proteins
P2860
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P2860
Flexible ligand docking to multiple receptor conformations: a practical alternative
description
2008 nî lūn-bûn
@nan
2008 թուականի Ապրիլին հրատարակուած գիտական յօդուած
@hyw
2008 թվականի ապրիլին հրատարակված գիտական հոդված
@hy
2008年の論文
@ja
2008年論文
@yue
2008年論文
@zh-hant
2008年論文
@zh-hk
2008年論文
@zh-mo
2008年論文
@zh-tw
2008年论文
@wuu
name
Flexible ligand docking to multiple receptor conformations: a practical alternative
@ast
Flexible ligand docking to multiple receptor conformations: a practical alternative
@en
Flexible ligand docking to multiple receptor conformations: a practical alternative
@nl
type
label
Flexible ligand docking to multiple receptor conformations: a practical alternative
@ast
Flexible ligand docking to multiple receptor conformations: a practical alternative
@en
Flexible ligand docking to multiple receptor conformations: a practical alternative
@nl
prefLabel
Flexible ligand docking to multiple receptor conformations: a practical alternative
@ast
Flexible ligand docking to multiple receptor conformations: a practical alternative
@en
Flexible ligand docking to multiple receptor conformations: a practical alternative
@nl
P2860
P3181
P1476
Flexible ligand docking to multiple receptor conformations: a practical alternative
@en
P2093
Maxim Totrov
P2860
P304
P3181
P356
10.1016/J.SBI.2008.01.004
P407
P577
2008-04-01T00:00:00Z