TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: Metabolism: TDC.CYP2D6 Substrate
Metabolism: TDC.CYP2D6 Substrate. Scored with AUPRC on TDC.CYP2D6 Substrate. Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning.
Overview
Metabolism: TDC.CYP2D6 Substrate. Scored with AUPRC on TDC.CYP2D6 Substrate. Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning.
Consult the linked sources for architecture or protocol details. Missing evidence is not evidence of a missing capability.
Results
Each comparison retains its reviewed evaluation scope, dataset and metric. Results are shown without a pooled ranking.
TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: Metabolism: TDC.CYP2D6 Substrate
auprc (fraction) · Higher values are better.
TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: Metabolism: TDC.CYP2D6 Substrate · TDC.CYP2D6 Substrate (TDC ADMET benchmark group split)
Evidence origin: Author-reported evaluation.
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 3, row(TDC.CYP2D6 Substrate)- MAE datasets are better when lower. The metric comes from Table 3 and differs by dataset.
- These are the paper's own simple baselines, not the current leaderboard for the ADMET group.
- The pinned v1 source does not identify whether its plus-or-minus spreads are standard deviations, standard errors or another measure.
Comparison details and limitations
Every method TDC ADMET benchmark group reports on Metabolism: TDC.CYP2D6 Substrate, scored with AUPRC on TDC.CYP2D6 Substrate.
- Author-reported numbers, source checked but not independently reproduced.
Automated source review: 2026-09-19. Numerical source review does not establish independent reproduction.
Dots show point estimates. Whiskers show only explicitly defined uncertainty (standard deviation, standard error or a labelled interval); their definitions remain in Table. Unresolved uncertainty is not plotted. Differences do not establish statistical significance.
Showing 3 of 3 matching rows.
Methods and evaluation design
Procedure, tasks and evaluated configurations
Evaluation design
Benchmarks bring together tasks and protocols. A task describes the biological question; a protocol defines a particular test.
Benchmarks
These source-backed links do not make different protocols or scores interchangeable.
Recorded evaluations
Each evaluation records what was tested and under which conditions.
Run instructions
No runnable recipe has been reviewed for this task. Dataset access, model requirements, licences and compute requirements must be checked against its sources before execution.
A task describes a biological question. Choose a linked protocol to obtain concrete split and scoring instructions.
Strengths, limitations and unresolved questions
Evidence
Source checking verifies the cited claim or transcription. It does not establish 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 |
|---|---|---|
| Relationship: part of discovery-benchmark-tdc-molecular-tasks Individual claims | Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Table 3, row(TDC.CYP2D6 Substrate) Version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable | source checked automated source review · 2026-09-19 Audit detailsPrimary-source transcription with no human sign-off and no independent reproduction. Field: Claim: tdc-association-tdc-cyp2d6-substrate Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
Sources and history
View linked audit checks and correction history
Release 2026-09-29-06401fd5b220 · 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-task-tdc-cyp2d6-substrate
- areas
- molecular-interactions
- tasks
- Metabolism: TDC.CYP2D6 Substrate
- metric
- AUPRC
- metric direction
- higher
- dataset
- TDC.CYP2D6 Substrate
- protocol
- Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning.
- source locator
- Table 3, row(TDC.CYP2D6 Substrate)
- comparison panels
- id: tdc-panel-tdc-cyp2d6-substrate; title: TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: Metabolism: TDC.CYP2D6 Substrate; protocol id: tdc-task-tdc-cyp2d6-substrate; dataset id: tdc-dataset-tdc-cyp2d6-substrate; metric: auprc; unit: fraction; direction: higher; result ids: tdc-result-rdkit2d-plus-mlp-tdc-cyp2d6-substrate-auprc; tdc-result-morgan-plus-mlp-tdc-cyp2d6-substrate-auprc; tdc-result-cnn-tdc-cyp2d6-substrate-auprc; source ids: evidence-expansion-tdc-cached-v1-aaa5526f; source locator: Table 3, row(TDC.CYP2D6 Substrate); context: Every method TDC ADMET benchmark group reports on Metabolism: TDC.CYP2D6 Substrate, scored with AUPRC on TDC.CYP2D6 Substrate.; caveats: Author-reported numbers, source checked but not independently reproduced.; MAE datasets are better when lower. The metric comes from Table 3 and differs by dataset.; These are the paper's own simple baselines, not the current leaderboard for the ADMET group.; The pinned v1 source does not identify whether its plus-or-minus spreads are standard deviations, standard errors or another measure.; review: method: automated_source_review; date: 2026-09-19
Related records
- part of: TDC molecular tasks
- subject: TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: part of discovery-benchmark-tdc-molecular-tasks
- benchmark: CNN on TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: Metabolism: TDC.CYP2D6 Substrate
- benchmark: Morgan + MLP on TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: Metabolism: TDC.CYP2D6 Substrate
- benchmark: RDKit2D + MLP on TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: Metabolism: TDC.CYP2D6 Substrate