The manuscript discusses recent advances on computer-aided drug discovery (CADD) with focus on data-dependent drug discovery. Herein, we do not intend to review the many CADD methodologies comprehensively. Instead, the review discusses progress on selected concepts, methodologies, resources, and applications that are part of multidisciplinary efforts: the manuscript covers advances in artificial intelligence, machine learning, virtual screening, and chemical space including the concept of chemical multiverses, and novel extended similarity methods for chemical space exploration. Throughout the review, we emphasize public resources and open-source code available to the scientific community working in academia and non-profit institutions.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.