Estimating the reliability of simulated metabolism using documented data and theoretical knowledge. QSAR application-Reference-Cited by-同舟云学术

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Estimating the reliability of simulated metabolism using documented data and theoretical knowledge. QSAR application

Published:2022-05 Issue: Volume:22 Page:100218
ISSN:2468-1113
Container-title:Computational Toxicology
language:en
Short-container-title:Computational Toxicology

Author:

Dermen Irina A.,Ivanova Hristiana I.,Kaloyanova Elena K.,Dimitrova Nadezhda H.,Kesova Antonia D.,Pavlov Todor S.,Schultz Terry W.,Mekenyan Ovanes G.

Publisher

Elsevier BV

Subject

Health, Toxicology and Mutagenesis,Computer Science Applications,Toxicology

Reference23 articles.

1. SyGMa: Combining Expert Knowledge and Empirical Scoring in the Prediction of Metabolites;Ridder;ChemMedChem.,2008

2. In Silico Tools for Sharing Data and Knowledge on Toxicity and Metabolism: Derek for Windows, Meteor, and Vitic;Marchant;Toxicol. Mechan. Meth.,2008

3. MetaSite: Understanding Metabolism in Human Cytochromes from the Perspective of the Chemist;Cruciani;J. Med. Chem.,2005

4. J. Gasteiger, C. Jochum, EROS A computer program for generating sequences of reactions, in: K. N. Houk, C. A. Hunter, M. J. Krische (Eds.), Topics in Current Chemistry: Organic Compounds: Syntheses / Stereochemistry / Reactivity, Springer, Berlin, Heidelberg, 1978, pp. 93-126. 10.1007/BFb0050147.

5. O.G. Mekenyan, S.D. Dimitrov, T.S. Pavlov, G.D. Veith, A Systematic Approach to Simulating Metabolism in Computational Toxicology. I. The TIMES Heuristic Modelling Framework, Curr. Pharm. Des. 10 (11) (2004) 1273-1293. 10.2174/1381612043452596.

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1. In silico predictions of sub-chronic effects: Read-across using metabolic relationships between parents and transformation products;Computational Toxicology;2024-06

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