For each of the LIT-PCBA targets, contains the following: Model generated pharmacophore map(s). (JSON) Chosen receptor. (PDB) Aligned poses of HTS screen to pharmacophore. Molecules that could no
Additional file 1. Novel DTIs predicted by SDGAE.xlsx: it contains 30 candidate targets for all drugs in the dataset. The candidate targets for each drug are sorted in descending order according to th
These files contain a set of 585 molecules classified for teratogenicity, with structural and mechanism of action data. The dataset has been balanced as much as possible with the data available in the
