Towards DNA-Encoded Library Generation with GFlowNets

no code implementations • 15 Apr 2024 • Michał Koziarski, Mohammed Abukalam, Vedant Shah, Louis Vaillancourt, Doris Alexandra Schuetz, Moksh Jain, Almer van der Sloot, Mathieu Bourgey, Anne Marinier, Yoshua Bengio

DNA-encoded libraries (DELs) are a powerful approach for rapidly screening large numbers of diverse compounds.

RECOVER: sequential model optimization platform for combination drug repurposing identifies novel synergistic compounds in vitro

1 code implementation • 7 Feb 2022 • Paul Bertin, Jarrid Rector-Brooks, Deepak Sharma, Thomas Gaudelet, Andrew Anighoro, Torsten Gross, Francisco Martinez-Pena, Eileen L. Tang, Suraj M S, Cristian Regep, Jeremy Hayter, Maksym Korablyov, Nicholas Valiante, Almer van der Sloot, Mike Tyers, Charles Roberts, Michael M. Bronstein, Luke L. Lairson, Jake P. Taylor-King, Yoshua Bengio

For large libraries of small molecules, exhaustive combinatorial chemical screens become infeasible to perform when considering a range of disease models, assay conditions, and dose ranges.

Benchmarking Model Optimization