Ensemble docking of multiple protein structures: considering protein structural variations in molecular docking.
about
Constructing ensembles for intrinsically disordered proteinsFlexible ligand docking to multiple receptor conformations: a practical alternativeIdentification of xenoestrogens in food additives by an integrated in silico and in vitro approachComputational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitorsProtein flexibility in docking and surface mappingStructure, dynamics, and interaction of Mycobacterium tuberculosis (Mtb) DprE1 and DprE2 examined by molecular modeling, simulation, and electrostatic studiesSystematic 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?A structure-based model for predicting serum albumin bindingIsolation, purification and molecular mechanism of a peanut protein-derived ACE-inhibitory peptideIn Silico Identification and In Vitro and In Vivo Validation of Anti-Psychotic Drug Fluspirilene as a Potential CDK2 Inhibitor and a Candidate Anti-Cancer DrugSoftware and resources for computational medicinal chemistryUltrafast protein structure-based virtual screening with Panther.Ultra-High-Throughput Structure-Based Virtual Screening for Small-Molecule Inhibitors of Protein-Protein Interactions.CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma.Monte Carlo replica-exchange based ensemble docking of protein conformations.Minimal ensembles of side chain conformers for modeling protein-protein interactionsAutomatic design of decision-tree induction algorithms tailored to flexible-receptor docking data.Docking challenge: protein sampling and molecular docking performance.Context-based preprocessing of molecular docking dataNew binding site conformations of the dengue virus NS3 protease accessed by molecular dynamics simulation.Exploring structural variability in X-ray crystallographic models using protein local optimization by torsion-angle samplingModelling substrate specificity and enantioselectivity for lipases and esterases by substrate-imprinted docking.Discovery of wild-type and Y181C mutant non-nucleoside HIV-1 reverse transcriptase inhibitors using virtual screening with multiple protein structures.Evaluating docking methods for prediction of binding affinities of small molecules to the G protein betagamma subunitsMining flexible-receptor docking experiments to select promising protein receptor snapshots.Atomic basis of CRM1-cargo recognition, release and inhibitionComputational fragment-based screening using RosettaLigand: the SAMPL3 challenge.FReDoWS: a method to automate molecular docking simulations with explicit receptor flexibility and snapshots selection.MDockPP: A hierarchical approach for protein-protein docking and its application to CAPRI rounds 15-19Advances and challenges in protein-ligand dockingALiBERO: evolving a team of complementary pocket conformations rather than a single leader.Consensus 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 proteaseComputer-aided drug-discovery techniques that account for receptor flexibility.Computational docking of antibody-antigen complexes, opportunities and pitfalls illustrated by influenza hemagglutinin.Advances in fragment-based drug discovery platforms.Fragment-based lead discovery on G-protein-coupled receptors.An inverse docking approach for identifying new potential anti-cancer targets.Emerging methods for ensemble-based virtual screening.
P2860
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P2860
Ensemble docking of multiple protein structures: considering protein structural variations in molecular docking.
description
2007 nî lūn-bûn
@nan
2007 թուականի Փետրուարին հրատարակուած գիտական յօդուած
@hyw
2007 թվականի փետրվարին հրատարակված գիտական հոդված
@hy
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
name
Ensemble docking of multiple p ...... riations in molecular docking.
@ast
Ensemble docking of multiple p ...... riations in molecular docking.
@en
type
label
Ensemble docking of multiple p ...... riations in molecular docking.
@ast
Ensemble docking of multiple p ...... riations in molecular docking.
@en
prefLabel
Ensemble docking of multiple p ...... riations in molecular docking.
@ast
Ensemble docking of multiple p ...... riations in molecular docking.
@en
P356
P1433
P1476
Ensemble docking of multiple p ...... riations in molecular docking.
@en
P2093
Sheng-You Huang
Xiaoqin Zou
P304
P356
10.1002/PROT.21214
P407
P577
2007-02-01T00:00:00Z