TDC.CYP2D6 Substrate (TDC ADMET benchmark group split)
The split of TDC.CYP2D6 Substrate that TDC ADMET benchmark group evaluated on. The upstream dataset release is not catalogued here, so no claim is made that this matches its original splits.
Subset and evaluation context
This record describes a particular subset or cohort used in an evaluation. Its results do not describe the full dataset.
Evaluation results
Release 2026-09-17-134cd1815de8 · 3 evaluations · 3 metric rows. Different protocols are not a single leaderboard. Where several source tables report the same metric, the published comparisons above offer a pooled view that names what it does not hold constant.
| Metric and finding | Coverage and uncertainty | Evidence |
|---|---|---|
| CNN on TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: Metabolism: TDC.CYP2D6 Substrate Method: CNNTask: TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: Metabolism: TDC.CYP2D6 SubstrateDataset subset: TDC.CYP2D6 Substrate (TDC ADMET benchmark group split) Scaffold split, as the ADMET benchmark group defines it. Values are the mean and standard deviation over repeated runs. Author-reported evaluation · Evaluation metadata: source checked | ||
| 0.485 ± 0.037 auprc Unit: fraction · Direction: higher | Uncertainty: type: standard deviation; value: 0.037 Scored: Not reported · Eligible: Not reported | source checkedTherapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Metabolism), row(CNN), column(TDC.CYP2D6 Substrate) Source checking is not independent reproduction. |
| Morgan + MLP on TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: Metabolism: TDC.CYP2D6 Substrate Method: Morgan + MLPTask: TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: Metabolism: TDC.CYP2D6 SubstrateDataset subset: TDC.CYP2D6 Substrate (TDC ADMET benchmark group split) Scaffold split, as the ADMET benchmark group defines it. Values are the mean and standard deviation over repeated runs. Author-reported evaluation · Evaluation metadata: source checked | ||
| 0.671 ± 0.066 auprc Unit: fraction · Direction: higher | Uncertainty: type: standard deviation; value: 0.066 Scored: Not reported · Eligible: Not reported | source checkedTherapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Metabolism), row(Morgan + MLP), column(TDC.CYP2D6 Substrate) Source checking is not independent reproduction. |
| RDKit2D + MLP on TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: Metabolism: TDC.CYP2D6 Substrate Method: RDKit2D + MLPTask: TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: Metabolism: TDC.CYP2D6 SubstrateDataset subset: TDC.CYP2D6 Substrate (TDC ADMET benchmark group split) Scaffold split, as the ADMET benchmark group defines it. Values are the mean and standard deviation over repeated runs. Author-reported evaluation · Evaluation metadata: source checked | ||
| 0.677 ± 0.047 auprc Unit: fraction · Direction: higher | Uncertainty: type: standard deviation; value: 0.047 Scored: Not reported · Eligible: Not reported | source checkedTherapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Metabolism), row(RDKit2D + MLP), column(TDC.CYP2D6 Substrate) Source checking is not independent reproduction. |
Evidence table
Inspect claims, sources and review details
Trace each statement to its source and review. A context-only reference supports the record generally; it does not verify an individual field. Source checking does not reproduce an experiment.
One row per statement and cited source. Multiple citations are not independent evaluations. Shared locators are labelled explicitly.
2 evidence rows matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| description The split of TDC.CYP2D6 Substrate that TDC ADMET benchmark group evaluated on. The upstream dataset release is not catalogued here, so no claim is made that this matches its original splits. Context-only references | Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development No field-specific location recorded Version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| name TDC.CYP2D6 Substrate (TDC ADMET benchmark group split) Context-only references | Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development No field-specific location recorded Version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
Sources and history
Release 2026-09-17-134cd1815de8 · Record review: source checked
1 source records and release history
- Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Original source · arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable
Technical metadata and extraction receipts
Stable ID: tdc-dataset-tdc-cyp2d6-substrate
- areas
- molecular-interactions
- missing metadata
- version: unreported; url: unextracted
Related records
- dataset: CNN on TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: Metabolism: TDC.CYP2D6 Substrate
- dataset: Morgan + MLP on TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: Metabolism: TDC.CYP2D6 Substrate
- dataset: RDKit2D + MLP on TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: Metabolism: TDC.CYP2D6 Substrate