Computer modeling and computational toxicology in new chemical and pharmaceutical product development

A theoretical basis for use of computer modeling and bioinformatics resourc es including the internet in decisions about whether to attempt synthesis a nd toxicology testing of new chemical or pharmaceutical products is describ ed. Steps in the process include: (1) identification of a potentially effic acious chemical or pharmaceutical product; (2) structure-activity relations hip (SAR) modeling; (3) synthesis methods and cost screening; (4) market sc reening for potential revenues; (5) regulatory impacts screening; (6) toxic ology modeling and screening; (7) decision making about whether to attempt synthesis and testing. Some such computer modeling and screening processes are already in use. Others may reasonably be expected to be adopted in the near future. More development of structure-activity and structure-toxicity databases and therapeutic and toxicity molecular endpoints computerized lib raries remains to be done. The internet is a rapidly developing source of i nformation, but there are major problems with time-effectiveness, quality c ontrol, 'junk information' (misinformation), and deliberate 'disinformation '. (C) 1998 Elsevier Science Ireland Ltd. All rights reserved.