Efficient incorporation of protein flexibility and dynamics into molecular docking simulations
about
Structure-based virtual screening for drug discovery: a problem-centric reviewGeauxDock: Accelerating Structure-Based Virtual Screening with Heterogeneous ComputingPredicting Real-Valued Protein Residue Fluctuation Using FlexPred.Coarse-Grained Models for Protein-Cell Membrane Interactions.Structural features that predict real-value fluctuations of globular proteinsPredyFlexy: flexibility and local structure prediction from sequence.Effect of Binding Pose and Modeled Structures on SVMGen and GlideScore Enrichment of Chemical Libraries.Utilizing experimental data for reducing ensemble size in flexible-protein docking.Protein pharmacophore selection using hydration-site analysis.Ligand-induced protein mobility in complexes of carbonic anhydrase II and benzenesulfonamides with oligoglycine chainsPredicting flexible loop regions that interact with ligands: the challenge of accurate scoringThe Dynamics of the Human Leukocyte Antigen Head Domain Modulates Its Recognition by the T-Cell Receptor.Rational prediction with molecular dynamics for hit identificationInduced fit docking, and the use of QM/MM methods in dockingA model of peptide triazole entry inhibitor binding to HIV-1 gp120 and the mechanism of bridging sheet disruptionLatest developments in molecular docking: 2010-2011 in review.Protein Flexibility in Drug Discovery: From Theory to Computation.Understanding the challenges of protein flexibility in drug design.Receptor-ligand molecular docking.The advancement of multidimensional QSAR for novel drug discovery - where are we headed?Importance of protein flexibility in ranking inhibitor affinities: modeling the binding mechanisms of piperidine carboxamides as Type I1/2 ALK inhibitors.Assessing the similarity of ligand binding conformations with the Contact Mode Score.Ensemble Molecular Dynamics of a Protein-Ligand Complex: Residual Inhibitor Entropy Enhances Drug Potency in Butyrylcholinesterase.Including ligand-induced protein flexibility into protein tunnel prediction.Computer-Aided Drug Design Applied to Marine Drug Discovery: Meridianins as Alzheimer's Disease Therapeutic Agents.Retrospective molecular docking study of WY-25105 ligand to β-secretase and bias of the three-dimensional structure flexibility.Exposing the Molecular Screening Method of Indonesian Natural Products Derivate as Drug Candidates for Cervical Cancer.Development of inhibitors of receptor protein tyrosine phosphatase β/ζ (PTPRZ1) as candidates for CNS disorders.Dynamic Docking: A Paradigm Shift in Computational Drug Discovery.ProSelection: A Novel Algorithm to Select Proper Protein Structure Subsets for in Silico Target Identification and Drug Discovery Research.Haptic-driven, interactive drug design: implementing a GPU-based approach to evaluate the induced fit effect.Quasi-elastic Neutron Scattering Reveals Ligand-Induced Protein Dynamics of a G-Protein-Coupled Receptor.Modeling loop backbone flexibility in receptor-ligand docking simulations.Kororamides, Convolutamines, and Indole Derivatives as Possible Tau and Dual-Specificity Kinase Inhibitors for Alzheimer's Disease: A Computational Study
P2860
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P2860
Efficient incorporation of protein flexibility and dynamics into molecular docking simulations
description
2011 nî lūn-bûn
@nan
2011 թուականի Յունիսին հրատարակուած գիտական յօդուած
@hyw
2011 թվականի հունիսին հրատարակված գիտական հոդված
@hy
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
name
Efficient incorporation of pro ...... molecular docking simulations
@ast
Efficient incorporation of pro ...... molecular docking simulations
@en
type
label
Efficient incorporation of pro ...... molecular docking simulations
@ast
Efficient incorporation of pro ...... molecular docking simulations
@en
prefLabel
Efficient incorporation of pro ...... molecular docking simulations
@ast
Efficient incorporation of pro ...... molecular docking simulations
@en
P2860
P356
P1433
P1476
Efficient incorporation of pro ...... molecular docking simulations
@en
P2093
Markus A Lill
P2860
P304
P356
10.1021/BI2004558
P407
P577
2011-06-22T00:00:00Z