Pure Appl. Chem., 2004, Vol. 76, No. 10, pp. 1927-1931
http://dx.doi.org/10.1351/pac200476101927
Workshop 1.6 QSAR and related procedures for prescreening and predicting potential endocrine-active compounds*
Abstract:
This workshop has been organized to cover various quantitative structure-activity relationship (QSAR) and computer aided procedures currently carried out for the prediction of the endocrine activity of unknown compounds. Each of the procedures has own scope as well as limitations. It seems inappropriate to consider that a single quantitative prediction model derived from each of these procedures could solve the entire issue. Because the model building is highly dependent on the data/knowledge about endocrine activity of a large number of existing compounds accumulated to date and the data/knowledge are growing constantly, the model has a destiny to be amended “forever ”as the structure-activity data of newly synthesized compounds are accumulated. The skepticism about in silico and QSAR procedures put forward in the past is likely to be cleared at least to some extent if not entirely by participating in this workshop.
*Report from a SCOPE/IUPAC project: Implication of Endocrine Active Substances for Humans and Wildlife (J. Miyamoto and J. Burger, editors). Other reports are published in Pure Appl. Chem. 75, 1617-2615 (2003).