Examination of the computed molecular properties of compounds selected for clinical development

Abstract

We have conducted a systematic evaluation of the calculated molecular properties of compounds in clinical development and have found that the development process selects for compounds that have certain computed physical properties. In particular, as the stage of development progresses, compounds that are advanced have lower calculated octanol/water partition coefficient (ClogP), polar surface area, and molecular weight. The findings of this study provide guidance for combinatorial library design and lead selection, which may enhance the chance for ultimate success in lead optimization.