Impact of plasticity and flexibility on docking results for cytochrome P450 2D6: a combined approach of molecular dynamics and ligand docking.
about
Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discoveryMolecular dynamics of CYP2D6 polymorphisms in the absence and presence of a mechanism-based inactivator reveals changes in local flexibility and dominant substrate access channelsComputational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanismsIntegrated structure- and ligand-based in silico approach to predict inhibition of cytochrome P450 2D6.Template-based protein modeling: recent methodological advances.Structural features of cytochromes P450 and ligands that affect drug metabolism as revealed by X-ray crystallography and NMR.Potentially increasing the metabolic stability of drug candidates via computational site of metabolism prediction by CYP2C9: The utility of incorporating protein flexibility via an ensemble of structuresUnderstanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450.RS-Predictor models augmented with SMARTCyp reactivities: robust metabolic regioselectivity predictions for nine CYP isozymes.Substrate-induced changes in protease active site conformation impact on subsequent reactions with substrates.ALiBERO: evolving a team of complementary pocket conformations rather than a single leader.Emerging methods for ensemble-based virtual screening.New insights into the structural characteristics and functional relevance of the human cytochrome P450 2D6 enzyme.Identification of key licorice constituents which interact with cytochrome P450: evaluation by LC/MS/MS cocktail assay and metabolic profiling.In silico site of metabolism prediction of cytochrome P450-mediated biotransformations.Accounting for water molecules in drug design.Modeling of interactions between xenobiotics and cytochrome P450 (CYP) enzymes.Cytochrome P450 structure-function: insights from molecular dynamics simulations.2,4-Diamino-5-(2'-arylpropargyl)pyrimidine derivatives as new nonclassical antifolates for human dihydrofolate reductase inhibition.Improving the iterative Linear Interaction Energy approach using automated recognition of configurational transitions.Improved ligand-protein binding affinity predictions using multiple binding modes.Rationalization of stereospecific binding of propranolol to cytochrome P450 2D6 by free energy calculations.Entropic and enthalpic contributions to stereospecific ligand binding from enhanced sampling methods.Towards automated binding affinity prediction using an iterative linear interaction energy approach.Molecular dynamics simulations give insight into the conformational change, complex formation, and electron transfer pathway for cytochrome P450 reductase.QM/MM Simulation on P450 BM3 Enzyme Catalysis Mechanism.Binding Pose Flip Explained via Enthalpic and Entropic Contributions.CYP 2D6 binding affinity predictions using multiple ligand and protein conformations.Scoring ensembles of docked protein:ligand interactions for virtual lead optimization.Combining structure- and ligand-based approaches to improve site of metabolism prediction in CYP2C9 substrates.Analysis of Species-Selectivity of Human, Mouse and Rat Cytochrome P450 1A and 2B Subfamily Enzymes using Molecular Modeling, Docking and Dynamics Simulations.eTOX ALLIES: an automated pipeLine for linear interaction energy-based simulations.Predicting drug metabolism by cytochrome P450 2C9: comparison with the 2D6 and 3A4 isoforms.Integrative Modeling Strategies for Predicting Drug Toxicities at the eTOX Project.A computational approach predicting CYP450 metabolism and estrogenic activity of an endocrine disrupting compound (PCB-30).Structural properties of CYP2D6: requirements for substrates and inhibitorsFast Prediction of Cytochrome P450 Mediated Drug MetabolismStructure-Based Methods for Predicting the Sites and Products of Metabolism
P2860
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P2860
Impact of plasticity and flexibility on docking results for cytochrome P450 2D6: a combined approach of molecular dynamics and ligand docking.
description
2008 nî lūn-bûn
@nan
2008 թուականի Դեկտեմբերին հրատարակուած գիտական յօդուած
@hyw
2008 թվականի դեկտեմբերին հրատարակված գիտական հոդված
@hy
2008年の論文
@ja
2008年論文
@yue
2008年論文
@zh-hant
2008年論文
@zh-hk
2008年論文
@zh-mo
2008年論文
@zh-tw
2008年论文
@wuu
name
Impact of plasticity and flexi ...... r dynamics and ligand docking.
@ast
Impact of plasticity and flexi ...... r dynamics and ligand docking.
@en
type
label
Impact of plasticity and flexi ...... r dynamics and ligand docking.
@ast
Impact of plasticity and flexi ...... r dynamics and ligand docking.
@en
prefLabel
Impact of plasticity and flexi ...... r dynamics and ligand docking.
@ast
Impact of plasticity and flexi ...... r dynamics and ligand docking.
@en
P356
P1476
Impact of plasticity and flexi ...... r dynamics and ligand docking.
@en
P2093
Anita de Ruiter
Jozef Hritz
P304
P356
10.1021/JM801005M
P407
P577
2008-12-01T00:00:00Z