Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanisms
about
Systems Pharmacology in Small Molecular Drug DiscoveryXMetDB: an open access database for xenobiotic metabolismStructural diversity of eukaryotic membrane cytochrome p450sCytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiersMass appeal: metabolite identification in mass spectrometry-focused untargeted metabolomicsQSAR modeling: where have you been? Where are you going to?Comparability of mixed IC₅₀ data - a statistical analysisMass spectrometry based identification of geometric isomers during metabolic stability study of a new cytotoxic sulfonamide derivatives supported by quantitative structure-retention relationshipsPrediction of overall in vitro microsomal stability of drug candidates based on molecular modeling and support vector machines. Case study of novel arylpiperazines derivativesDeveloping a Physiologically-Based Pharmacokinetic Model Knowledgebase in Support of Provisional Model ConstructionLinear Interaction Energy Based Prediction of Cytochrome P450 1A2 Binding Affinities with Reliability EstimationPROXIMAL: a method for Prediction of Xenobiotic MetabolismCheminformatics Research at the Unilever Centre for Molecular Science Informatics CambridgeComputational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and softwareIn silico enzymatic synthesis of a 400,000 compound biochemical database for nontargeted metabolomicsIntegrated structure- and ligand-based in silico approach to predict inhibition of cytochrome P450 2D6.Identification of drug metabolites in human plasma or serum integrating metabolite prediction, LC-HRMS and untargeted data processing.Extending P450 site-of-metabolism models with region-resolution data.Strategies for the generation, validation and application of in silico ADMET models in lead generation and optimization.In Silico Prediction of Human Sulfotransferase 1E1 Activity Guided by Pharmacophores from Molecular Dynamics Simulations.WhichCyp: prediction of cytochromes P450 inhibition.Metabolism-directed structure optimization of benzimidazole-based Francisella tularensis enoyl-reductase (FabI) inhibitors.A Mechanism-Based Model for the Prediction of the Metabolic Sites of Steroids Mediated by Cytochrome P450 3A4.In Silico Predictions of Drug - Drug Interactions Caused by CYP1A2, 2C9 and 3A4 Inhibition - a Comparative Study of Virtual Screening Performance.Construction of Metabolism Prediction Models for CYP450 3A4, 2D6, and 2C9 Based on Microsomal Metabolic Reaction System.Dogs and monkeys in preclinical drug development: the challenge of reducing and replacing.Predictions of enzymatic parameters: a mini-review with focus on enzymes for biofuel.An evaluation of the latest in vitro tools for drug metabolism studies.Chemo- and bioinformatics resources for in silico drug discovery from medicinal plants beyond their traditional use: a critical review.Comparative metabolism as a key driver of wildlife species sensitivity to human and veterinary pharmaceuticals.Computer-aided drug discovery.Modeling of interactions between xenobiotics and cytochrome P450 (CYP) enzymes.Functioning of drug-metabolizing microsomal cytochrome P450s: In silico probing of proteins suggests that the distal heme 'active site' pocket plays a relatively 'passive role' in some enzyme-substrate interactionsIn silico ADME/T modelling for rational drug design.Quantitative structure-activity relationship: promising advances in drug discovery platforms.Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase InhibitorsThe Role of Drug Metabolites in the Inhibition of Cytochrome P450 Enzymes.Computational Biology and Chemistry in MTi: Emphasis on the Prediction of Some ADMET Properties.Dissecting the Cytochrome P450 1A2- and 3A4-Mediated Metabolism of Aflatoxin B1 in Ligand and Protein Contributions.Site of metabolism prediction for oxidation reactions mediated by oxidoreductases based on chemical bond.
P2860
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P2860
Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanisms
description
2012 nî lūn-bûn
@nan
2012 թուականի Մարտին հրատարակուած գիտական յօդուած
@hyw
2012 թվականի մարտին 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
Computational prediction of me ...... nzyme dynamics, and mechanisms
@ast
Computational prediction of me ...... nzyme dynamics, and mechanisms
@en
Computational prediction of me ...... nzyme dynamics, and mechanisms
@nl
type
label
Computational prediction of me ...... nzyme dynamics, and mechanisms
@ast
Computational prediction of me ...... nzyme dynamics, and mechanisms
@en
Computational prediction of me ...... nzyme dynamics, and mechanisms
@nl
prefLabel
Computational prediction of me ...... nzyme dynamics, and mechanisms
@ast
Computational prediction of me ...... nzyme dynamics, and mechanisms
@en
Computational prediction of me ...... nzyme dynamics, and mechanisms
@nl
P2860
P50
P921
P3181
P356
P1476
Computational prediction of me ...... nzyme dynamics, and mechanisms
@en
P2093
P2860
P304
P3181
P356
10.1021/CI200542M
P407
P577
2012-03-26T00:00:00Z