Consistent improvement of cross-docking results using binding site ensembles generated with elastic network normal modes.
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Druggability Assessment of Allosteric Proteins by Dynamics Simulations in the Presence of Probe MoleculesProtein flexibility in docking and surface mappingStructure-based virtual screening for drug discovery: a problem-centric reviewSystematic 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?In silico mechanistic profiling to probe small molecule binding to sulfotransferasesLigand Docking to Intermediate and Close-To-Bound Conformers Generated by an Elastic Network Model Based Algorithm for Highly Flexible ProteinsTemplate-based protein modeling: recent methodological advances.Pre-existing soft modes of motion uniquely defined by native contact topology facilitate ligand binding to proteinsTackling the challenges posed by target flexibility in drug design.Compound activity prediction using models of binding pockets or ligand properties in 3D.GPCR 3D homology models for ligand screening: lessons learned from blind predictions of adenosine A2a receptor complex.Rapid flexible docking using a stochastic rotamer library of ligandsRecent trends and observations in the design of high-quality screening collections.Discrete molecular dynamics distinguishes nativelike binding poses from decoys in difficult targets.ALiBERO: evolving a team of complementary pocket conformations rather than a single leader.Structure-based virtual screening of the nociceptin receptor: hybrid docking and shape-based approaches for improved hit identification.Consensus Induced Fit Docking (cIFD): methodology, validation, and application to the discovery of novel Crm1 inhibitors.SEABED: Small molEcule activity scanner weB servicE baseD.Discovery of novel checkpoint kinase 1 inhibitors by virtual screening based on multiple crystal structuresPocket-based drug design: exploring pocket spaceMolecular motions in drug design: the coming age of the metadynamics method.Challenges and advances in computational docking: 2009 in review.Molecular dynamics, dynamic site mapping, and highthroughput virtual screening on leptin and the Ob receptor as anti-obesity target.Protein Flexibility in Drug Discovery: From Theory to Computation.Understanding the challenges of protein flexibility in drug design.Receptor-ligand molecular docking.Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis.Docking to multiple pockets or ligand fields for screening, activity prediction and scaffold hopping.The anisotropic network model web server at 2015 (ANM 2.0).A flexible docking scheme to explore the binding selectivity of PDZ domains.SwarmDock and the use of normal modes in protein-protein docking.ENCoM server: exploring protein conformational space and the effect of mutations on protein function and stability.Recipes for the selection of experimental protein conformations for virtual screening.Generation of receptor structural ensembles for virtual screening using binding site shape analysis and clustering.Applications of Normal Mode Analysis Methods in Computational Protein Design.Modeling loop backbone flexibility in receptor-ligand docking simulations.Efficient inclusion of receptor flexibility in grid-based protein-ligand docking.
P2860
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P2860
Consistent improvement of cross-docking results using binding site ensembles generated with elastic network normal modes.
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年論文
@yue
2009年論文
@zh-hant
2009年論文
@zh-hk
2009年論文
@zh-mo
2009年論文
@zh-tw
2009年论文
@wuu
2009年论文
@zh
2009年论文
@zh-cn
name
Consistent improvement of cros ...... elastic network normal modes.
@en
type
label
Consistent improvement of cros ...... elastic network normal modes.
@en
prefLabel
Consistent improvement of cros ...... elastic network normal modes.
@en
P2860
P356
P1476
Consistent improvement of cros ...... elastic network normal modes.
@en
P2093
Giovanni Bottegoni
Manuel Rueda
P2860
P304
P356
10.1021/CI8003732
P577
2009-03-01T00:00:00Z