Extending P450 site-of-metabolism models with region-resolution data.

scientific article

Extending P450 site-of-metabolism models with region-resolution data. is …
instance of (P31):
scholarly articleQ13442814

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P8978DBLP publication IDjournals/bioinformatics/ZaretzkiBHS15
P356DOI10.1093/BIOINFORMATICS/BTV100
P698PubMed publication ID25697821

P50authorS. Joshua SwamidassQ64865729
P2093author name stringTyler B Hughes
Michael R Browning
Jed M Zaretzki
P2860cites workIn silico fragmentation for computer assisted identification of metabolite mass spectraQ21284354
SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug MetabolismQ27136650
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Clinical importance of the cytochromes P450Q28208454
Identifying the Unknowns by Aligning Fragmentation TreesQ28530233
Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanismsQ28730803
A Fast and High Quality Multilevel Scheme for Partitioning Irregular GraphsQ30051063
RS-Predictor models augmented with SMARTCyp reactivities: robust metabolic regioselectivity predictions for nine CYP isozymesQ30525178
Modeling of human cytochrome p450-mediated drug metabolism using unsupervised machine learning approachQ31152329
One- to four-dimensional kernels for virtual screening and the prediction of physical, chemical, and biological properties.Q33276875
Metabolite identification and molecular fingerprint prediction through machine learning.Q34344462
PubChem3D: conformer ensemble accuracyQ34536714
MetFusion: integration of compound identification strategiesQ34620986
Chemical substructure identification by mass spectral library searchingQ35038192
XenoSite: accurately predicting CYP-mediated sites of metabolism with neural networks.Q35041769
DR-predictor: incorporating flexible docking with specialized electronic reactivity and machine learning techniques to predict CYP-mediated sites of metabolismQ35049809
Cytochrome P450s and other enzymes in drug metabolism and toxicityQ36439150
Current and future trends in the application of HPLC-MS to metabolite-identification studiesQ36748863
High throughput ADME screening: practical considerations, impact on the portfolio and enabler of in silico ADME modelsQ37320102
Probabilistic prediction of the human CYP3A4 and CYP2D6 metabolism sites.Q37638543
Metabolite identification and quantitation in LC-MS/MS-based metabolomicsQ37985821
Chemical and technical challenges in the analysis of central carbon metabolites by liquid-chromatography mass spectrometry.Q38170217
RS-predictor: a new tool for predicting sites of cytochrome P450-mediated metabolism applied to CYP 3A4.Q42022954
Kernels for small molecules and the prediction of mutagenicity, toxicity and anti-cancer activity.Q46364876
Metabolism site prediction based on xenobiotic structural formulas and PASS prediction algorithm.Q51124082
An expectation maximization (EM) algorithm for the identification and characterization of common sites in unaligned biopolymer sequences.Q52507508
P433issue12
P407language of work or nameEnglishQ1860
P1104number of pages8
P304page(s)1966-1973
P577publication date2015-02-19
P1433published inBioinformaticsQ4914910
P1476titleExtending P450 site-of-metabolism models with region-resolution data
P478volume31

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cites work (P2860)
Q90667673Comprehensive kinetic and modeling analyses revealed CYP2C9 and 3A4 determine terbinafine metabolic clearance and bioactivation
Q47951975Computational Approach to Structural Alerts: Furans, Phenols, Nitroaromatics, and Thiophenes.
Q46431115Deep Learning to Predict the Formation of Quinone Species in Drug Metabolism
Q49384986Learning a Local-Variable Model of Aromatic and Conjugated Systems.
Q37209287Modeling Reactivity to Biological Macromolecules with a Deep Multitask Network.
Q47144673Prediction of reacting atoms for the major biotransformation reactions of organic xenobiotics
Q39400856Unsupervised detection of cancer driver mutations with parsimony-guided learning

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