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

Abstract

A theoretical basis for use of computer modeling and bioinformatics resources including the internet in decisions about whether to attempt synthesis and toxicology testing of new chemical or pharmaceutical products is described. Steps in the process include: (1) identification of a potentially efficacious chemical or pharmaceutical product; (2) structure–activity relationship (SAR) modeling; (3) synthesis methods and cost screening; (4) market screening for potential revenues; (5) regulatory impacts screening; (6) toxicology 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 libraries remains to be done. The internet is a rapidly developing source of information, but there are major problems with time-effectiveness, quality control, `junk information' (misinformation), and deliberate `disinformation'.