Global assessment of scaffold hopping potential for current pharmaceutical targets
Abstract
Scaffold hopping is an intensely investigated topic, both in the context of computational method evaluation and practical compound screening applications. Scaffold hopping refers to the identification of different compound classes having similar biological activity and is typically explored on a case-by-case basis. However, how frequently scaffold hops occur across different targets is presently not well understood. We have investigated global scaffold hopping potential by systematically analyzing topologically distinct scaffolds in currently available bioactive compounds with defined target and activity annotations. The analysis reveals that for the majority of target