Journal ArticleDOI
Simulation of chemical metabolism for fate and hazard assessment. IV. Computer-based derivation of metabolic simulators from documented metabolism maps
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TLDR
This work reports on a computer-based approach for the analysis of metabolic maps, leading to the construction of reaction rules statistically suitable for simulation purposes based on the set of so-called bare transformations which encompass all unique reaction patterns as obtained by a heuristically enhanced maximum common subgraph algorithm.Abstract:
Computer simulation of xenobiotic metabolism and degradation is usually performed proceeding from a set of expert-developed rules modelling the actual enzyme-driven chemical reactions. With the accumulation of extensive metabolic pathway data, the analysis required to derive such chemical reaction patterns has become more objective, but also more convoluted and demanding. Herein we report on our computer-based approach for the analysis of metabolic maps, leading to the construction of reaction rules statistically suitable for simulation purposes. It is based on the set of so-called bare transformations which encompass all unique reaction patterns as obtained by a heuristically enhanced maximum common subgraph algorithm. The bare transformations guarantee that no existing metabolite is missed in simulation at the expense of an enormous amount of false positive predictions. They are rendered more selective by correlating the generated true and false positives to the locations of typical chemical functional ...read more
Citations
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Journal ArticleDOI
Development of human biotransformation QSARs and application for PBT assessment refinement
TL;DR: This study addresses the development of QSAR models for the prediction of in vivo whole body human biotransformation (metabolism) half-lives measured or empirically-derived for over 1000 chemicals, mainly represented by pharmaceuticals.
Journal ArticleDOI
Simulation of chemical metabolism for fate and hazard assessment. III. New developments of the bioconcentration factor base-line model
S. Dimitrov,N. Dimitrova,D. Georgieva,Krasimir Vasilev,T. Hatfield,J. Straka,Ovanes G. Mekenyan +6 more
TL;DR: The new development of the bioconcentration factor (BCF) base-line model of Dimitrov et al. allows modelling of chemicals with both acidic and basic functionalities and chemicals undergoing different degrees of ionization.
Journal ArticleDOI
Scientific concepts and methods for moving persistence assessments into the 21st century
Russell J. Davenport,Pippa Curtis-Jackson,Philipp Dalkmann,Jordan Davies,Kathrin Fenner,Laurence H. Hand,Kathleen M. McDonough,Amelie Ott,José-Julio Ortega-Calvo,John R. Parsons,Andreas Schäfer,Cyril Sweetlove,Stefan Trapp,Neil Wang,Aaron D. Redman +14 more
TL;DR: While advancements could improve certainty and accuracy of persistence assessments, the mechanisms and processes by which they are translated into regulatory practice and development of new OECD test guidelines need improving and accelerating.
Journal ArticleDOI
Using metabolic information for categorization and read-across in the OECD QSAR Toolbox
Darina Yordanova,Chanita Kuseva,Ksenia Tankova,Todor Pavlov,Georgi Chankov,Atanas Chapkanov,Andrea Gissi,Tomasz Sobanski,Terry W Schultz,Ovanes G. Mekenyan +9 more
TL;DR: To better assist users in applying metabolic considerations during data gap filling, the metabolism/transformations functionality in the OECD QSAR Toolbox has been upgraded in version 4.4.
Journal ArticleDOI
Assessing metabolic similarity for read-across predictions
TL;DR: The advantages of using the metabolic information, provided by the OASIS software, are exemplified and found to be the identification of common metabolic pathway, common metabolite, and similarity concerning the formation of reactive metabolites.
References
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