Chem-bioinformatics:comparative QSAR at the interface between chemistry and biology

摘要

This is a review of an approach to organizing data on chemical-chemical and chemical-biological reactionsin numerical mechanistic terms such that numerous comparisons can easily be made and delineated.Ideas on how to mine these databases for very specific information are illustrated.In the development of our computerized system,a major point of interest has been to be able to make comparisons of quantitative structure-activity relationships (QSAR) between simple chemical reactions and reactions drawn from biological systems.Many instances have been noted where such comparisons are of definite value in understanding the more complex and sophisticated biological processes.