The relaxed complex method: Accommodating receptor flexibility for drug design with an improved scoring scheme.
about
HIV-1 protease molecular dynamics of a wild-type and of the V82F/I84V mutant: possible contributions to drug resistance and a potential new target site for drugsElucidating the inhibition mechanism of HIV-1 non-nucleoside reverse transcriptase inhibitors through multicopy molecular dynamics simulationsMEDock: a web server for efficient prediction of ligand binding sites based on a novel optimization algorithmProtein flexibility in docking and surface mappingStructure, dynamics, and interaction of Mycobacterium tuberculosis (Mtb) DprE1 and DprE2 examined by molecular modeling, simulation, and electrostatic studiesApplying Molecular Dynamics Simulations to Identify Rarely Sampled Ligand-bound Conformational States of Undecaprenyl Pyrophosphate Synthase, an Antibacterial TargetTop-hits for H1N1pdm Identified by Virtual Screening Using Ensemble-based DockingVirtual screening and biological evaluation of inhibitors targeting the XPA-ERCC1 interactionPyrone-Based Inhibitors of Metalloproteinase Types 2 and 3 May Work as Conformation-Selective InhibitorsEnsemble-based virtual screening reveals potential novel antiviral compounds for avian influenza neuraminidase.Computational methods in drug discovery.NMR structure-based optimization of Staphylococcus aureus sortase A pyridazinone inhibitors.Dynamics of Plasmodium falciparum enoyl-ACP reductase and implications on drug discovery.Docking to RNA via root-mean-square-deviation-driven energy minimization with flexible ligands and flexible targets.Automatic design of decision-tree induction algorithms tailored to flexible-receptor docking data.Computational delineation of tyrosyl-substrate recognition and catalytic landscapes by the epidermal growth factor receptor tyrosine kinase domain.General library-based Monte Carlo technique enables equilibrium sampling of semi-atomistic protein models.Molecular docking screens using comparative models of proteinsMapping of allosteric druggable sites in activation-associated conformers of the M2 muscarinic receptorMining flexible-receptor docking experiments to select promising protein receptor snapshots.Predicting protein ligand binding motions with the conformation explorer.Molecular dynamics simulations and drug discoveryUtilizing experimental data for reducing ensemble size in flexible-protein docking.FReDoWS: a method to automate molecular docking simulations with explicit receptor flexibility and snapshots selection.Including receptor flexibility and induced fit effects into the design of MMP-2 inhibitors.Virtual Screening with AutoDock: Theory and Practice.Emerging methods for ensemble-based virtual screening.Predictive power of molecular dynamics receptor structures in virtual screening.Efficient incorporation of protein flexibility and dynamics into molecular docking simulationsSignificant enhancement of docking sensitivity using implicit ligand sampling.Drug screening strategy for human membrane proteins: from NMR protein backbone structure to in silica- and NMR-screened hits.Molecular recognition in the case of flexible targets.Computational protein-ligand docking and virtual drug screening with the AutoDock suite.Robust scoring functions for protein-ligand interactions with quantum chemical charge modelsImplicit ligand theory: rigorous binding free energies and thermodynamic expectations from molecular docking.Molecular dynamics: survey of methods for simulating the activity of proteins.Accounting for receptor flexibility and enhanced sampling methods in computer-aided drug design.Structure-Based Virtual Ligand Screening on the XRCC4/DNA Ligase IV Interface.Rational prediction with molecular dynamics for hit identificationwFReDoW: a cloud-based web environment to handle molecular docking simulations of a fully flexible receptor model.
P2860
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P2860
The relaxed complex method: Accommodating receptor flexibility for drug design with an improved scoring scheme.
description
2003 nî lūn-bûn
@nan
2003年の論文
@ja
2003年学术文章
@wuu
2003年学术文章
@zh-cn
2003年学术文章
@zh-hans
2003年学术文章
@zh-my
2003年学术文章
@zh-sg
2003年學術文章
@yue
2003年學術文章
@zh
2003年學術文章
@zh-hant
name
The relaxed complex method: Ac ...... th an improved scoring scheme.
@en
The relaxed complex method: Ac ...... th an improved scoring scheme.
@nl
type
label
The relaxed complex method: Ac ...... th an improved scoring scheme.
@en
The relaxed complex method: Ac ...... th an improved scoring scheme.
@nl
prefLabel
The relaxed complex method: Ac ...... th an improved scoring scheme.
@en
The relaxed complex method: Ac ...... th an improved scoring scheme.
@nl
P356
P1433
P1476
The relaxed complex method: Ac ...... th an improved scoring scheme.
@en
P2093
Alexander L Perryman
Julie R Schames
P356
10.1002/BIP.10218
P577
2003-01-01T00:00:00Z