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Therapeutics Data Commons
Therapeutics Data Commons (TDC) is a machine learning dataset and task for drug discovery and development. -
ChEMBL database
The dataset used in this paper is the ChEMBL database, which contains drugs/molecules and their binding information for proteins Lyn, Lck, and Src. -
PaccMannRL: Designing anticancer drugs from transcriptomic data via reinforce...
The dataset used in the paper is a collection of gene expression profiles from cancer cells, as well as a collection of bioactive small molecules.
