A bottom-up approach to find lead compounds in expansive chemical spaces.

ABSTRACT: Drug discovery starts with the identification of a "hit" compound that, following a long and expensive optimization process, evolves into a drug candidate. Bigger screening collections increase the odds of finding more and better hits. For this reason, large pharmaceutical companies have invested heavily in high-throughput screening (HTS) collections that can contain several million compounds. However, this figure pales in comparison with the emergent on-demand chemical collections, which have recently reached the trillion scale. These chemical collections are potentially transformative for drug discovery, as they could deliver many diverse and high-quality hits, even reaching lead-like starting points. But first, it will be necessary to develop computational tools capable of efficiently n

SUBMITTER: Serrano-Morras A 

PROVIDER: S-EPMC12316891 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature