Exploring protein flexibility: incorporating structural ensembles from crystal structures and simulation into virtual screening protocols.
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Molecular dynamics simulations: advances and applicationsModeling enzyme-ligand binding in drug discoveryExploring the role of receptor flexibility in structure-based drug discoveryIdentification of New Antifungal Compounds Targeting Thioredoxin Reductase of Paracoccidioides GenusStructure-based ensemble-QSAR model: a novel approach to the study of the EGFR tyrosine kinase and its inhibitors.Adaptability in protein structures: structural dynamics and implications in ligand design.Ultra-High-Throughput Structure-Based Virtual Screening for Small-Molecule Inhibitors of Protein-Protein Interactions.Compound activity prediction using models of binding pockets or ligand properties in 3D.New binding site conformations of the dengue virus NS3 protease accessed by molecular dynamics simulation.Atomic basis of CRM1-cargo recognition, release and inhibitionConsensus Induced Fit Docking (cIFD): methodology, validation, and application to the discovery of novel Crm1 inhibitors.ReFlexIn: a flexible receptor protein-ligand docking scheme evaluated on HIV-1 proteasePOVME 2.0: An Enhanced Tool for Determining Pocket Shape and Volume CharacteristicsFragment-based Shape Signatures: a new tool for virtual screening and drug discovery.A novel inhibitor of Plasmodium falciparum spermidine synthase: a twist in the tailCombinatorial Effects of Aromatic 1,3-Disubstituted Ureas and Fluoride on In vitro Inhibition of Streptococcus mutans Biofilm Formation.Structure-Based Virtual Screening.DARC: Mapping Surface Topography by Ray-Casting for Effective Virtual Screening at Protein Interaction Sites.Accounting for receptor flexibility and enhanced sampling methods in computer-aided drug design.Rational prediction with molecular dynamics for hit identificationA single glycine in extracellular loop 1 is the critical determinant for pharmacological specificity of dopamine D2 and D3 receptors.Structural basis for Na(+)-sensitivity in dopamine D2 and D3 receptorsImprovements, trends, and new ideas in molecular docking: 2012-2013 in review.Flexible receptor docking for drug discovery.POVME 3.0: Software for Mapping Binding Pocket Flexibility.Lessons learned in induced fit docking and metadynamics in the Drug Design Data Resource Grand Challenge 2.Optimization of compound ranking for structure-based virtual ligand screening using an established FRED-Surflex consensus approach.Poly-glutamic dendrimer-based conjugates for cancer vaccination - a computational design for targeted delivery of antigens.Use of quercetin in animal feed: effects on the P-gp expression and pharmacokinetics of orally administrated enrofloxacin in chicken.Endocrine Disruption at the Androgen Receptor: Employing Molecular Dynamics and Docking for Improved Virtual Screening and Toxicity Prediction.Bridging Molecular Docking to Molecular Dynamics in Exploring Ligand-Protein Recognition Process: An Overview
P2860
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P2860
Exploring protein flexibility: incorporating structural ensembles from crystal structures and simulation into virtual screening protocols.
description
2012 nî lūn-bûn
@nan
2012 թուականի Ապրիլին հրատարակուած գիտական յօդուած
@hyw
2012 թվականի ապրիլին հրատարակված գիտական հոդված
@hy
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
name
Exploring protein flexibility: ...... o virtual screening protocols.
@ast
Exploring protein flexibility: ...... o virtual screening protocols.
@en
Exploring protein flexibility: ...... o virtual screening protocols.
@nl
type
label
Exploring protein flexibility: ...... o virtual screening protocols.
@ast
Exploring protein flexibility: ...... o virtual screening protocols.
@en
Exploring protein flexibility: ...... o virtual screening protocols.
@nl
prefLabel
Exploring protein flexibility: ...... o virtual screening protocols.
@ast
Exploring protein flexibility: ...... o virtual screening protocols.
@en
Exploring protein flexibility: ...... o virtual screening protocols.
@nl
P2093
P2860
P356
P1476
Exploring protein flexibility: ...... o virtual screening protocols.
@en
P2093
Arnold T Hagler
David J Osguthorpe
Woody Sherman
P2860
P304
P356
10.1021/JP3003992
P407
P577
2012-04-23T00:00:00Z