Improved docking, screening and selectivity prediction for small molecule nuclear receptor modulators using conformational ensembles.
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Systematic exploitation of multiple receptor conformations for virtual ligand screeningCompound activity prediction using models of binding pockets or ligand properties in 3D.Designing Endocrine Disruption Out of the Next Generation of ChemicalsConformational dynamics of CYP3A4 demonstrate the important role of Arg212 coupled with the opening of ingress, egress and solvent channels to dehydrogenation of 4-hydroxy-tamoxifen.In silico identification and pharmacological evaluation of novel endocrine disrupting chemicals that act via the ligand-binding domain of the estrogen receptor α.Multiple-targeting and conformational selection in the estrogen receptor: computation and experiment.Discovery of novel checkpoint kinase 1 inhibitors by virtual screening based on multiple crystal structuresDocking and scoring with ICM: the benchmarking results and strategies for improvement.Metal-free O-H/C-H difunctionalization of phenols by o-hydroxyarylsulfonium salts in water.Latest developments in molecular docking: 2010-2011 in review.Understanding the challenges of protein flexibility in drug design.Receptor-ligand molecular docking.Hemisynthesis, Antitumoral Effect, and Molecular Docking Studies of Ferutinin and Its Analogues.Docking to multiple pockets or ligand fields for screening, activity prediction and scaffold hopping.Mapping functional group free energy patterns at protein occluded sites: nuclear receptors and G-protein coupled receptors.Enhancing Virtual Screening Performance of Protein Kinases with Molecular Dynamics SimulationsGeneration of receptor structural ensembles for virtual screening using binding site shape analysis and clustering.Applications of Normal Mode Analysis Methods in Computational Protein Design.Assessment of hepatoprotective and nephroprotective potential of withaferin A on bromobenzene-induced injury in Swiss albino mice: possible involvement of mitochondrial dysfunction and inflammation.Metformin interacts with AMPK through binding to γ subunit.Endocrine Disruption at the Androgen Receptor: Employing Molecular Dynamics and Docking for Improved Virtual Screening and Toxicity Prediction.Empirical Scoring Functions for Structure-Based Virtual Screening: Applications, Critical Aspects, and Challenges
P2860
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P2860
Improved docking, screening and selectivity prediction for small molecule nuclear receptor modulators using conformational ensembles.
description
2010 nî lūn-bûn
@nan
2010 թուականի Մայիսին հրատարակուած գիտական յօդուած
@hyw
2010 թվականի մայիսին հրատարակված գիտական հոդված
@hy
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
name
Improved docking, screening an ...... sing conformational ensembles.
@ast
Improved docking, screening an ...... sing conformational ensembles.
@en
Improved docking, screening an ...... sing conformational ensembles.
@nl
type
label
Improved docking, screening an ...... sing conformational ensembles.
@ast
Improved docking, screening an ...... sing conformational ensembles.
@en
Improved docking, screening an ...... sing conformational ensembles.
@nl
prefLabel
Improved docking, screening an ...... sing conformational ensembles.
@ast
Improved docking, screening an ...... sing conformational ensembles.
@en
Improved docking, screening an ...... sing conformational ensembles.
@nl
P2860
P1476
Improved docking, screening an ...... sing conformational ensembles.
@en
P2093
So-Jung Park
P2860
P2888
P304
P356
10.1007/S10822-010-9362-4
P577
2010-05-09T00:00:00Z