ADMET challenge (Sample Dataset)
This dataset is made available as part of the ASAP Discovery x OpenADMET competition. It's a small portion of the training data, made available already to let teams prepare data loaders and other utilities.
Structure
This dataset has the following columns:
| Column | Unit | Dtype | Description |
|---|
| Molecule Name | | str | Internal identifier at ASAP Discovery for this molecule |
| CXSMILES | | str | Text representation of the 2D molecular structure |
| MLM | uL/min/mg | float | MLM assay readouts for stability |
| HLM | uL/min/mg | float | HLM assay readouts for stability |
| KSOL | uM | float | KSOL assay readouts for solubility |
| LogD | | float | LogD calculation |
| MDR1-MDCKII | 10^-6 cm/s | float | MDR1-MDCKII assay readouts for permeability |
For the challenge, we will provide all these columns for the train set. At test time, we will only provide the CXSMILES.
📦 Raw data package
We've sacrificed the completeness of the scientific data to improve ease of use. However, for those that are interested, you can also access the raw data package that this dataset has been created from here.
