SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism
about
Computational methods in drug discoveryCytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiersAMBIT RESTful web services: an implementation of the OpenTox application programming interface.Open source molecular modelingComputational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and softwareComputational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanismsOptimization of pyrazole-containing 1,2,4-triazolo-[3,4-b]thiadiazines, a new class of STAT3 pathway inhibitorsPotentially 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 structuresRS-Predictor models augmented with SMARTCyp reactivities: robust metabolic regioselectivity predictions for nine CYP isozymes.Extending P450 site-of-metabolism models with region-resolution data.BioAssay Research Database (BARD): chemical biology and probe-development enabled by structured metadata and result types.A Mechanism-Based Model for the Prediction of the Metabolic Sites of Steroids Mediated by Cytochrome P450 3A4.Predicting the Metabolic Sites by Flavin-Containing Monooxygenase on Drug Molecules Using SVM Classification on Computed Quantum Mechanics and Circular Fingerprints Molecular Descriptors.Modeling Reactivity to Biological Macromolecules with a Deep Multitask Network.Construction of Metabolism Prediction Models for CYP450 3A4, 2D6, and 2C9 Based on Microsomal Metabolic Reaction System.In silico site of metabolism prediction of cytochrome P450-mediated biotransformations.Use of density functional theory in drug metabolism studies.Modeling of interactions between xenobiotics and cytochrome P450 (CYP) enzymes.Role of computer-aided drug design in modern drug discovery.In silico ADME/T modelling for rational drug design.Site of Metabolism Prediction Based on ab initio Derived Atom Representations.Dissecting the Cytochrome P450 1A2- and 3A4-Mediated Metabolism of Aflatoxin B1 in Ligand and Protein Contributions.Computational strategies to explore antimalarial thiazine alkaloid lead compounds based on an Australian marine sponge Plakortis Lita.A simple model predicts UGT-mediated metabolism.Ligand-Based Site of Metabolism Prediction for Cytochrome P450 2D6.Connecting the virtual world of computers to the real world of medicinal chemistry.Modeling Epoxidation of Drug-like Molecules with a Deep Machine Learning Network.IDSite: An accurate approach to predict P450-mediated drug metabolism.Site of reactivity models predict molecular reactivity of diverse chemicals with glutathione.Pharmacological use of a novel scaffold, anomeric N,N-diarylamino tetrahydropyran: molecular similarity search, chemocentric target profiling, and experimental evidence.RS-predictor: a new tool for predicting sites of cytochrome P450-mediated metabolism applied to CYP 3A4.RD-Metabolizer: an integrated and reaction types extensive approach to predict metabolic sites and metabolites of drug-like molecules.Combining structure- and ligand-based approaches to improve site of metabolism prediction in CYP2C9 substrates.Nitrogen inversion barriers affect the N-oxidation of tertiary alkylamines by cytochromes P450.QNA-Based Prediction of Sites of Metabolism.Deep Learning to Predict the Formation of Quinone Species in Drug Metabolism.Synthesis and Preliminary Studies of a Novel Negative Allosteric Modulator, 7-((2,5-Dioxopyrrolidin-1-yl)methyl)-4-(2-fluoro-4-[11C]methoxyphenyl) quinoline-2-carboxamide, for Imaging of Metabotropic Glutamate Receptor 2.In vitro metabolism study of a novel P38 kinase inhibitor: in silico predictions, structure elucidation using MS/MS-I.Predicting drug metabolism by cytochrome P450 2C9: comparison with the 2D6 and 3A4 isoforms.Prediction of reacting atoms for the major biotransformation reactions of organic xenobiotics.
P2860
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P2860
SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism
description
2010 nî lūn-bûn
@nan
2010 թուականի Յունիսին հրատարակուած գիտական յօդուած
@hyw
2010 թվականի հունիսին հրատարակված գիտական հոդված
@hy
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
name
SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism
@ast
SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism
@en
SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism
@nl
type
label
SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism
@ast
SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism
@en
SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism
@nl
prefLabel
SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism
@ast
SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism
@en
SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism
@nl
P2093
P2860
P50
P3181
P356
P1476
SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism
@en
P2093
Curt Breneman
Jed Zaretzki
Lars Olsen
P2860
P304
P3181
P356
10.1021/ML100016X
P407
P577
2010-06-10T00:00:00Z