about
Principles and Overview of Sampling Methods for Modeling Macromolecular Structure and DynamicsEnsemble generation and the influence of protein flexibility on geometric tunnel prediction in cytochrome P450 enzymesIn Silico Identification and In Vitro and In Vivo Validation of Anti-Psychotic Drug Fluspirilene as a Potential CDK2 Inhibitor and a Candidate Anti-Cancer DrugIdentification of New Antifungal Compounds Targeting Thioredoxin Reductase of Paracoccidioides GenusGPCRs from fusarium graminearum detection, modeling and virtual screening - the search for new routes to control head blight diseaseVirtual screening on an α-helix to β-strand switchable region of the FGFR2 extracellular domain revealed positive and negative modulators.The Art of Compiling Protein Binding Site Ensembles.Monte Carlo replica-exchange based ensemble docking of protein conformations.New binding site conformations of the dengue virus NS3 protease accessed by molecular dynamics simulation.Novel insights of structure-based modeling for RNA-targeted drug discovery.ALiBERO: evolving a team of complementary pocket conformations rather than a single leader.Overcoming Chemical, Biological, and Computational Challenges in the Development of Inhibitors Targeting Protein-Protein Interactions.Structure-based virtual screening for drug discovery: principles, applications and recent advances.Approaches to design non-covalent inhibitors for human granzyme B (hGrB).p38α MAPK and Type I Inhibitors: Binding Site Analysis and Use of Target Ensembles in Virtual Screening.Drug repurposing to target Ebola virus replication and virulence using structural systems pharmacology.Structure-based virtual screening of hypothetical inhibitors of the enzyme longiborneol synthase-a potential target to reduce Fusarium head blight disease.DARC: Mapping Surface Topography by Ray-Casting for Effective Virtual Screening at Protein Interaction Sites.Rational prediction with molecular dynamics for hit identificationKnowledge-Based Methods To Train and Optimize Virtual Screening Ensembles.Induced fit docking, and the use of QM/MM methods in dockingImprovements, trends, and new ideas in molecular docking: 2012-2013 in review.Role of computer-aided drug design in modern drug discovery.Understanding the challenges of protein flexibility in drug design.The Development of Target-Specific Pose Filter Ensembles To Boost Ligand Enrichment for Structure-Based Virtual Screening.Receptor-ligand molecular docking.Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis.BP-Dock: a flexible docking scheme for exploring protein-ligand interactions based on unbound structures.Toward an understanding of agonist binding to human Orexin-1 and Orexin-2 receptors with G-protein-coupled receptor modeling and site-directed mutagenesis.Structure-based predictions of activity cliffs.Enhancing Virtual Screening Performance of Protein Kinases with Molecular Dynamics SimulationsDiscovery of Schaeffer's acid analogues as lead structures of mycobacterium tuberculosis type II dehydroquinase using a rational drug design approach.New active leads for tuberculosis booster drugs by structure-based drug discovery.Computer aided drug design and its application to the development of potential drugs for neurodegenerative disorders.RosettaLigandEnsemble: A Small-Molecule Ensemble-Driven Docking Approach.Endocrine Disruption at the Androgen Receptor: Employing Molecular Dynamics and Docking for Improved Virtual Screening and Toxicity Prediction.Impact of X-Ray Structure on Predictivity of Scoring Functions: PPARγ Case StudyEmpirical Scoring Functions for Structure-Based Virtual Screening: Applications, Critical Aspects, and Challenges
P2860
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P2860
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
Potential and limitations of ensemble docking.
@ast
Potential and limitations of ensemble docking.
@en
type
label
Potential and limitations of ensemble docking.
@ast
Potential and limitations of ensemble docking.
@en
prefLabel
Potential and limitations of ensemble docking.
@ast
Potential and limitations of ensemble docking.
@en
P2093
P356
P1476
Potential and limitations of ensemble docking.
@en
P2093
Jason C Cole
John W Liebeschuetz
Marcel L Verdonk
Oliver Korb
Richard J Hall
Simon J Bowden
Tjelvar S G Olsson
P304
P356
10.1021/CI2005934
P577
2012-04-17T00:00:00Z