D2ML: Models for Direct-to-Biology Small Molecule Screening
Assay-aware learning can use the full D2B assay sequence to guide multi-objective molecular optimization, and models tailored to the structure of D2B data can improve prediction and guide the discovery of more potent and selective compounds.
AkshatKumar Nigam, N. Amara, Hillary J. Dequina et al.
· 0 citations