The potential safety of a chemical can increasingly be predicted from chemical structure and physical properties (structure activity, quantitative structure activity relationships [QSAR] and read-across approaches), as well as from activity in other preliminary screening methods.
Combes Consulting provides expert predictions based on the information derived from such screens to facilitate the safety assessment of new chemicals at an early stage of their development.
Selected publications
Combes, R.D. (2000). The use of structure-activity relationships and markers of cell toxicity to detect non-genotoxic carcinogens. Toxicology in Vitro 14, 387-399.
Combes, R. D . & Rodford, R. (2004). The use of expert systems for toxicity prediction - illustrated with reference to the DEREK program. In: Predicting Chemical Toxicity and Fate, (M. Cronin & D. Livingstone Eds.), CRC Press, Boca Raton, FL, USA, pp. 193-229.
Helguera, A.M., Pérez, M.A.C., Combes, R. & González, M.P. (2005). The prediction of carcinogenicity from molecular structure. Current Computer-Aided Drug Design 1, 65––72.
Helguera, A.M., Cordeiro, M.D.S., Pérez, M.C., Combes, R.D., Pérez González, M. (2008). QSAR modeling of the rodent carcinogenicity of nitrocompounds. Bioorganic & Medicinal Chemistry 16, 3395––3407.
Morales, A.H., Pérez , M.A.C., Combes, R.D . & Pérez González, M.P. (2006). Quantitative structure activity relationship for the computational prediction of nitro-compounds carcinogenicity. Toxicology 220, 51-62.
Helguera, A.M., Cordeiro, M.D.S., Pérez, M.A.C., Combes, R.D ., González, M. P. (2008). Quantitative structure carcinogenicity relationship for detecting structural alerts in nitroso-compounds. Species: rat; sex: male; route of administration: water. Toxicology Appl. Pharmacol. 231 , 197-207.
Combes, R.D. (2008). In silico methods for toxicity prediction I. Principles and types of systems and their validation. In: New Technologies for Toxicity Testing, N. Bhogal, M. Balls & R. Combes (Eds.), Landes Bioscience ( Georgetown , TX. , USA ) (in press).
Combes, R.D . (2008). In silico methods for toxicity prediction II. Applications and regulatory acceptance, In: New Technologies for Toxicity Testing, N. Bhogal, M. Balls & R. Combes (Eds.). Landes Bioscience ( Georgetown , TX. , USA ) (in press).
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