ChEMBL Molecule Generation Dataset

Dataset Description

ChEMBL is a manually curated database of bioactive molecules with drug-like properties. It brings together chemical, bioactivity and genomic data to aid the translation of genomic information into effective new drugs.

Task Description

For both distribution learning-based and goal-oriented molecule generation. That is to generate new molecules that has desirable properties measured by some oracles.

Dataset Statistics

1,941,405 molecules, including:

1,358,980 in train
194,123 in validation
388,302 in test

The random split has been made by Therapeutics Data Commons and the missing values have been removed.

References

[1] Mendez, David, et al. “ChEMBL: towards direct deposition of bioassay data.” Nucleic acids research 47.D1 (2019): D930-D940.

[2] Davies, Mark, et al. “ChEMBL web services: streamlining access to drug discovery data and utilities.” Nucleic acids research 43.W1 (2015): W612-W620.