+ Site Statistics
+ Search Articles
+ PDF Full Text Service
How our service works
Request PDF Full Text
+ Follow Us
Follow on Facebook
Follow on Twitter
Follow on LinkedIn
+ Subscribe to Site Feeds
Most Shared
PDF Full Text
+ Translate
+ Recently Requested

Knowledge-based expert systems for toxicity and metabolism prediction: DEREK, StAR and METEOR



Knowledge-based expert systems for toxicity and metabolism prediction: DEREK, StAR and METEOR



Sar and Qsar in Environmental Research 10(2-3): 299-314



It has long been recognised that the ability to predict the metabolic fate of a chemical substance and the potential toxicity of either the parent compound or its metabolites are important in novel drug design. The popularity of using computer models as an aid in this area has grown considerably in recent years. LHASA Limited has been developing knowledge-based expert systems for toxicity and metabolism prediction in collaboration with industry and regulatory authorities. These systems, DEREK, StAR and METEOR, use rules to describe the relationship between chemical structure and either toxicity in the case of DEREK and StAR, or metabolic fate in the case of METEOR. The rule refinement process for DEREK often involves assessing the predictions for a novel set of compounds and comparing them to their biological assay results as a measure of the system's performance. For example, 266 non-congeneric chemicals from the National Toxicology Program database have been processed through the DEREK mutagenicity knowledge base and the predictions compared to their Salmonella typhimurium mutagenicity data. Initially, 81 of 114 mutagens (71%) and 117 of 152 non-mutagens (77%) were correctly identified. Following further knowledge base development, the number of correctly identified mutagens has increased to 96 (84%). Further work on improving the predictive capabilities of DEREK, StAR and METEOR is in progress.

Please choose payment method:






(PDF emailed within 0-6 h: $19.90)

Accession: 046508745

Download citation: RISBibTeXText

PMID: 10491855

DOI: 10.1080/10629369908039182


Related references

In silico tools for sharing data and knowledge on toxicity and metabolism: derek for windows, meteor, and vitic. Toxicology Mechanisms and Methods 18(2-3): 177-187, 2008

Prediction of acute aquatic toxicity in Tetrahymena pyriformis--'Eco-Derek', a knowledge-based system approach. Sar and Qsar in Environmental Research 24(6): 439-460, 2013

Modelling expert knowledge with knowledge-based systems to design decision aids. The example of a knowledge-based model on grazing management. Agricultural systems 59(2): 123-144, 1999

Self-instruction expert systems in medicine. Presentation of knowledge, acquisition of knowledge, prediction of suicide as an example. Fortschritte der Medizin 110(25): 453-456, 1992

QSAR in toxicology 4 Prediction of non-lethal mammalian toxicological endpoints, and expert systems for toxicity prediction. Quantitative Structure-Activity Relationships. 14(6): 518-523, 1995

Structure-activity relationships for skin sensitization potential: development of structural alerts for use in knowledge-based toxicity prediction systems. Journal of Chemical Information and Computer Sciences 34(1): 154-161, 1994

Evaluation of TOPKAT, Toxtree, and Derek Nexus in Silico Models for Ocular Irritation and Development of a Knowledge-Based Framework To Improve the Prediction of Severe Irritation. Chemical Research in Toxicology 29(5): 810-822, 2016

In silico prediction of toxicity with DEREK for windows. Toxicology 178(1): 27-28, 2002

Operation of knowledge based systems in shaping and diagramming technical horticultural knowledge with the example of the Hybrid Expert System (HORTEX). 1992

Integrating (Q)SAR models, expert systems and read-across approaches for the prediction of developmental toxicity. Reproductive Toxicology 30(1): 147-160, 2010

Knowledge-based decision support systems: a background to expert systems. Review of Marketing and Agricultural Economics 55(2): 162-166, 1987

Expert systems in histopathology. II. Knowledge representation and rule-based systems. Analytical and Quantitative Cytology and Histology 11(3): 147-153, 1989

Prediction of rodent carcinogenicity using the DEREK system for 30 chemicals currently being tested by the National Toxicology Program. The DEREK Collaborative Group. Environmental Health Perspectives 104(Suppl. 5): 1065-1073, 1996

Computational prediction of the bioactivity potential of proteomes based on expert knowledge. Journal of Biomedical Informatics 91: 103121, 2019

Derek a computer expert system for the prediction of possible toxic action action from chemical structure. Teratology 46(3): 27A-28A, 1992