A database for large-scale docking and experimental results.

ABSTRACT: The rapid expansion of readily accessible compounds over the past six years has transformed molecular docking, improving hit rates and affinities. While many millions of molecules may score well in a docking campaign, the results are rarely fully shared, hindering the benchmarking of machine learning and chemical space exploration methods that seek to explore the expanding chemical spaces. To address this gap, we develop a website providing access to recent large library campaigns, including poses, scores, and in vitro results for campaigns against 11 targets, with 6.3 billion molecules docked and 3729 compounds experimentally tested. In a simple proof-of-concept study that speaks to the new library's utility, we use the new database to train machine learning models to predict docki

SUBMITTER: Hall BW 

PROVIDER: S-EPMC11888352 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature