Literature DB >> 14502469

Using absolute and relative reasoning in the prediction of the potential metabolism of xenobiotics.

William G Button1, Philip N Judson, Anthony Long, Jonathan D Vessey.   

Abstract

To be useful, a system which predicts the metabolic fate of a chemical should predict the more likely metabolites rather than every possibility. Reasoning can be used to prioritize biotransformations, but a real biochemical domain is complex and cannot be fully defined in terms of the likelihood of events. This paper describes the combined use of two models for reasoning under uncertainty in a working system, METEOR-one model deals with absolute reasoning and the second with relative reasoning.

Mesh:

Substances:

Year:  2003        PMID: 14502469     DOI: 10.1021/ci0202739

Source DB:  PubMed          Journal:  J Chem Inf Comput Sci        ISSN: 0095-2338


  17 in total

1.  In silico enzymatic synthesis of a 400,000 compound biochemical database for nontargeted metabolomics.

Authors:  Lochana C Menikarachchi; Dennis W Hill; Mai A Hamdalla; Ion I Mandoiu; David F Grant
Journal:  J Chem Inf Model       Date:  2013-09-12       Impact factor: 4.956

Review 2.  In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling.

Authors:  S Ekins; J Mestres; B Testa
Journal:  Br J Pharmacol       Date:  2007-06-04       Impact factor: 8.739

Review 3.  Modeling kinetics of subcellular disposition of chemicals.

Authors:  Stefan Balaz
Journal:  Chem Rev       Date:  2009-05       Impact factor: 60.622

4.  How "drug-like" are naturally occurring anti-cancer compounds?

Authors:  Fidele Ntie-Kang; Lydia L Lifongo; Philip N Judson; Wolfgang Sippl; Simon M N Efange
Journal:  J Mol Model       Date:  2014-01-24       Impact factor: 1.810

5.  Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software.

Authors:  Megan L Peach; Alexey V Zakharov; Ruifeng Liu; Angelo Pugliese; Gregory Tawa; Anders Wallqvist; Marc C Nicklaus
Journal:  Future Med Chem       Date:  2012-10       Impact factor: 3.808

6.  Prioritizing Direct Photolysis Products Predicted by the Chemical Transformation Simulator: Relative Reasoning and Absolute Ranking.

Authors:  Chenyi Yuan; Caroline Tebes-Stevens; Eric J Weber
Journal:  Environ Sci Technol       Date:  2021-04-21       Impact factor: 9.028

Review 7.  Inroads to predict in vivo toxicology-an introduction to the eTOX Project.

Authors:  Katharine Briggs; Montserrat Cases; David J Heard; Manuel Pastor; François Pognan; Ferran Sanz; Christof H Schwab; Thomas Steger-Hartmann; Andreas Sutter; David K Watson; Jörg D Wichard
Journal:  Int J Mol Sci       Date:  2012-03-21       Impact factor: 6.208

8.  PROXIMAL: a method for Prediction of Xenobiotic Metabolism.

Authors:  Mona Yousofshahi; Sara Manteiga; Charmian Wu; Kyongbum Lee; Soha Hassoun
Journal:  BMC Syst Biol       Date:  2015-12-22

9.  The environmental fate of organic pollutants through the global microbial metabolism.

Authors:  Manuel J Gómez; Florencio Pazos; Francisco J Guijarro; Víctor de Lorenzo; Alfonso Valencia
Journal:  Mol Syst Biol       Date:  2007-06-05       Impact factor: 11.429

10.  The University of Minnesota pathway prediction system: predicting metabolic logic.

Authors:  Lynda B M Ellis; Junfeng Gao; Kathrin Fenner; Lawrence P Wackett
Journal:  Nucleic Acids Res       Date:  2008-06-04       Impact factor: 16.971

View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.