| # 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](https://tdcommons.ai/generation_tasks/molgen/) 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.](https://academic.oup.com/nar/article-abstract/47/D1/D930/5162468) | |
| [[2] Davies, Mark, et al. “ChEMBL web services: streamlining access to drug discovery data and utilities.” Nucleic acids research 43.W1 (2015): W612-W620.](https://academic.oup.com/nar/article-abstract/43/W1/W612/2467881) |