Structural Concepts in the Prediction of the Toxicity of Therapeutical Agents
Herbert S. Rosenkranz · Burger's Medicinal Chemistry and Drug Discovery · 2003
Abstract Currently available substructure‐based structure‐activity relationship (SAR) methodologies, if expertly used, can be employed to predict the toxicological potential of therapeutic agents. Moreover, with robust SAR models of toxicological phenomena, it is feasible to understand the basis of these toxicities and to ascertain their relevance to possible human health risks. At present, SAR approaches to the evaluation of toxicity must be used in conjunction with human expert knowledge. The currently available technology can be used to design molecules of reduced toxicity which retain their therapeutic effectiveness.