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Computer‐Automated predictions of aerobic biodegradation of chemicals
Author(s) -
Klopman Gilles,
Zhang Zhutian,
Balthasar Donald M.,
Rosenkranz Herbert S.
Publication year - 1995
Publication title -
environmental toxicology and chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.1
H-Index - 171
eISSN - 1552-8618
pISSN - 0730-7268
DOI - 10.1002/etc.5620140307
Subject(s) - biodegradation , biochemical engineering , transformation (genetics) , computer science , organic chemicals , computer program , environmental chemistry , chemistry , biological system , biology , engineering , organic chemistry , biochemistry , programming language , gene
A computer program has been developed that can predict the most probable metabolites formed from aerobic biodegradation of chemicals. Predictions are based on an expert evaluation of the parent chemical's molecular structure. The program was designed to recognize molecular fragments within complete chemical structures that are sites of microbial attack. The system is based on a dictionary of transformation rules, consisting of a compilation of molecular transformation operators relevant to microbial attack. The user inputs chemical structures, and the output is a visual or printed display of the potential metabolites resulting from the appropriate metabolic pathways. New chemicals can be evaluated, since the program recognizes structural fragments rather than complete molecular structures.