Holistic Drug Design for Multiparameter Optimization in Modern Small Molecule Drug Discovery.

Abstract Small molecule drug discovery in the modern era necessitates rapid and simultaneous multiparameter optimization. Holistic drug design entails the strategic use of multiple drug design approaches for multiparameter optimization based on the goal and stage of the drug discovery program, the quantity and quality of data for analyses, and the availability and accuracy of predictive models. By leveraging orthogonal, complementary, or synergistic drug design approaches, holistic drug design may improve the efficiency of multiparameter optimization and increase the chance for success in small molecule drug discovery.