0.742 ± 0.006 auprc
RDKit2D + MLP · TDC ADMET benchmark group TDC-CYP2C9-INHIBITION · AUPRC
- Tested method
- RDKit2D + MLP
- Task
- TDC ADMET benchmark group TDC-CYP2C9-INHIBITION: Metabolism: TDC.CYP2C9 Inhibition
- Dataset subset
- TDC.CYP2C9 Inhibition (TDC ADMET benchmark group split)
- Procedure
- Scaffold split, as the ADMET benchmark group defines it. Values are the mean and standard deviation over repeated runs.
- Evaluation
- RDKit2D + MLP on TDC ADMET benchmark group TDC-CYP2C9-INHIBITION: Metabolism: TDC.CYP2C9 Inhibition
- Evidence
- Author-reported evaluation · source checkedTherapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Metabolism), row(RDKit2D + MLP), column(TDC.CYP2C9 Inhibition)
A source-checked result verifies the numerical transcription, not every model or protocol detail. Evaluation metadata: source checked. Source checked does not mean independently reproduced.
Methods and reproduction
TDC ADMET benchmark group evaluation of RDKit2D + MLP on Metabolism: TDC.CYP2C9 Inhibition, scored with AUPRC.
- task
- TDC ADMET benchmark group TDC-CYP2C9-INHIBITION: Metabolism: TDC.CYP2C9 Inhibition
- method
- RDKit2D + MLP
- dataset subset
- TDC.CYP2C9 Inhibition (TDC ADMET benchmark group split)
- Split
- Not reported
- Adaptation
- Not reported
- Scoring implementation
- AUPRC
No execution recipe has been verified for this exact configuration and evaluation. A benchmark's general instructions may use different inputs, splits or model settings.
Reproducing this published result requires matching its model configuration, data, split and scorer. Source checking or a successful smoke test does not establish score reproduction.
Evaluation results
Release 2026-09-17-134cd1815de8 · 1 evaluation · 1 metric row. 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 |
|---|---|---|
| RDKit2D + MLP on TDC ADMET benchmark group TDC-CYP2C9-INHIBITION: Metabolism: TDC.CYP2C9 Inhibition Method: RDKit2D + MLPTask: TDC ADMET benchmark group TDC-CYP2C9-INHIBITION: Metabolism: TDC.CYP2C9 InhibitionDataset subset: TDC.CYP2C9 Inhibition (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 | ||
| 0.742 ± 0.006 auprc Unit: fraction · Direction: higher | Uncertainty: type: standard deviation; value: 0.006 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.CYP2C9 Inhibition) 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.
1 evidence row matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| Reported result 0.742 ± 0.006 Individual claims | Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Table 4, block(Metabolism), row(RDKit2D + MLP), column(TDC.CYP2C9 Inhibition) Version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable | source checked Deterministic parse of the pinned PDF text layer, with each dataset's direction cross-checked between Table 3 and the arrow in Table 4 · 2026-09-18 author reported Audit detailsSource checked, not reproduced. Metrics differ by task, so no composite score across tasks is computed or implied. Field: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. Extraction artifact SHA-256: |
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-result-rdkit2d-plus-mlp-tdc-cyp2c9-inhibition-auprc
- areas
- molecular-interactions
- tasks
- Metabolism: TDC.CYP2C9 Inhibition
- metric
- auprc
- metric direction
- higher
- unit
- fraction
- printed value
- 0.742 ± 0.006
- numeric value
- 0.742
- uncertainty
- type: standard_deviation; value: 0.006
- source locator
- Table 4, block(Metabolism), row(RDKit2D + MLP), column(TDC.CYP2C9 Inhibition)
- missing metadata
- denominator: unextracted; seeds: unreported
- review
- method: Deterministic parse of the pinned PDF text layer, with each dataset's direction cross-checked between Table 3 and the arrow in Table 4; reviewer: Codex research agent; no human review claimed; date: 2026-09-18; artifact sha256: aaa5526f6f100093bc06c9921a8564ad08cfd5332270d614d7681051c2dd66bc; retrieval url: https://arxiv.org/pdf/2102.09548v1; notes: Source checked, not reproduced. Metrics differ by task, so no composite score across tasks is computed or implied.