Structural Concepts in the Prediction of the Toxicity of Therapeutical Agents

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.

Is There Evidence that Amylcinnamic Aldehyde Causes Allergic Contact Dermatitis?

“…ACD), the computer automated structure evaluation (CASE) program automatically fragments each molecular structure, also accounting for spatial relations and thus the activating or deactivating (modulating) effects within the structure [Rosenkranz and Klopman, 1995]. Statistical analysis then determines which fragments are associated with activity (biophores) and those that are not (biophobes), creating a system-internal, empirical set of rules (rulebases) which differentiate between activating and deactivating fragments, describing their relative importance in active versus inactive structures.…”