RDKit2D + MLP
Multi-layer perceptron that predicts a molecular property from the molecule's RDKit2D descriptor fingerprint.
Overview
An explanatory profile has not yet been reviewed for this record.
Consult the linked sources for architecture or protocol details. Missing evidence is not evidence of a missing capability.
Evaluations and results
22 evaluations · 22 results. Different protocols are not a single leaderboard.
Sorted by AUROC (higher is better). The best value in each column is highlighted. Decimals are rounded for display; each value links to the printed value and its source.
All 22 result rows with coverage, uncertainty and sources
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Applied filters: All linked evaluations
| Tested configuration | Protocol and dataset | Finding | Evidence and details |
|---|---|---|---|
| Method: RDKit2D + MLP | Task: TDC ADMET benchmark group TDC-AMES: Toxicity: TDC.AMES Dataset subset: TDC.AMES (TDC ADMET benchmark group split) | 0.823 ± 0.011 AUROC unitless · higher Uncertainty: ± 0.011 (type not stated) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRDKit2D + MLP on TDC ADMET benchmark group TDC-AMES: Toxicity: TDC.AMES 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. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Toxicity), row(RDKit2D + MLP), column(TDC.AMES) |
| Method: RDKit2D + MLP | Task: TDC ADMET benchmark group TDC-AQSOL: Absorption: TDC.AqSol Dataset subset: TDC.AqSol (TDC ADMET benchmark group split) | 0.827 ± 0.047 MAE unit-unreported · lower Uncertainty: ± 0.047 (type not stated) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRDKit2D + MLP on TDC ADMET benchmark group TDC-AQSOL: Absorption: TDC.AqSol 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. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Absorption), row(RDKit2D + MLP), column(TDC.AqSol) |
| Method: RDKit2D + MLP | Task: TDC ADMET benchmark group TDC-BBB: Distribution: TDC.BBB Dataset subset: TDC.BBB (TDC ADMET benchmark group split) | 0.889 ± 0.016 AUROC unitless · higher Uncertainty: ± 0.016 (type not stated) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRDKit2D + MLP on TDC ADMET benchmark group TDC-BBB: Distribution: TDC.BBB 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. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Distribution), row(RDKit2D + MLP), column(TDC.BBB) |
| Method: RDKit2D + MLP | Task: TDC ADMET benchmark group TDC-BIOAV: Absorption: TDC.Bioav Dataset subset: TDC.Bioav (TDC ADMET benchmark group split) | 0.672 ± 0.021 AUROC unitless · higher Uncertainty: ± 0.021 (type not stated) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRDKit2D + MLP on TDC ADMET benchmark group TDC-BIOAV: Absorption: TDC.Bioav 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. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Absorption), row(RDKit2D + MLP), column(TDC.Bioav) |
| Method: RDKit2D + MLP | Task: TDC ADMET benchmark group TDC-CACO2: Absorption: TDC.Caco2 Dataset subset: TDC.Caco2 (TDC ADMET benchmark group split) | 0.393 ± 0.024 MAE unit-unreported · lower Uncertainty: ± 0.024 (type not stated) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRDKit2D + MLP on TDC ADMET benchmark group TDC-CACO2: Absorption: TDC.Caco2 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. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Absorption), row(RDKit2D + MLP), column(TDC.Caco2) |
| Method: RDKit2D + MLP | Task: TDC ADMET benchmark group TDC-CL-HEPA: Excretion: TDC.CL-Hepa Dataset subset: TDC.CL-Hepa (TDC ADMET benchmark group split) | 0.382 ± 0.007 Spearman unitless · higher Uncertainty: ± 0.007 (type not stated) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRDKit2D + MLP on TDC ADMET benchmark group TDC-CL-HEPA: Excretion: TDC.CL-Hepa 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. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Excretion), row(RDKit2D + MLP), column(TDC.CL-Hepa) |
| Method: RDKit2D + MLP | Task: TDC ADMET benchmark group TDC-CL-MICRO: Excretion: TDC.CL-Micro Dataset subset: TDC.CL-Micro (TDC ADMET benchmark group split) | 0.586 ± 0.014 Spearman unitless · higher Uncertainty: ± 0.014 (type not stated) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRDKit2D + MLP on TDC ADMET benchmark group TDC-CL-MICRO: Excretion: TDC.CL-Micro 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. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Excretion), row(RDKit2D + MLP), column(TDC.CL-Micro) |
| 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) | 0.742 ± 0.006 AUPRC fraction · higher Uncertainty: ± 0.006 (type not stated) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRDKit2D + MLP on TDC ADMET benchmark group TDC-CYP2C9-INHIBITION: Metabolism: TDC.CYP2C9 Inhibition 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. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Metabolism), row(RDKit2D + MLP), column(TDC.CYP2C9 Inhibition) |
| Method: RDKit2D + MLP | Task: TDC ADMET benchmark group TDC-CYP2C9-SUBSTRATE: Metabolism: TDC.CYP2C9 Substrate Dataset subset: TDC.CYP2C9 Substrate (TDC ADMET benchmark group split) | 0.360 ± 0.040 AUPRC fraction · higher Uncertainty: ± 0.040 (type not stated) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRDKit2D + MLP on TDC ADMET benchmark group TDC-CYP2C9-SUBSTRATE: Metabolism: TDC.CYP2C9 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. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Metabolism), row(RDKit2D + MLP), column(TDC.CYP2C9 Substrate) |
| Method: RDKit2D + MLP | Task: TDC ADMET benchmark group TDC-CYP2D6-INHIBITION: Metabolism: TDC.CYP2D6 Inhibition Dataset subset: TDC.CYP2D6 Inhibition (TDC ADMET benchmark group split) | 0.616 ± 0.007 AUPRC fraction · higher Uncertainty: ± 0.007 (type not stated) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRDKit2D + MLP on TDC ADMET benchmark group TDC-CYP2D6-INHIBITION: Metabolism: TDC.CYP2D6 Inhibition 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. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Metabolism), row(RDKit2D + MLP), column(TDC.CYP2D6 Inhibition) |
| Method: RDKit2D + MLP | Task: TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: Metabolism: TDC.CYP2D6 Substrate Dataset subset: TDC.CYP2D6 Substrate (TDC ADMET benchmark group split) | 0.677 ± 0.047 AUPRC fraction · higher Uncertainty: ± 0.047 (type not stated) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRDKit2D + MLP on TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: Metabolism: 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. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Metabolism), row(RDKit2D + MLP), column(TDC.CYP2D6 Substrate) |
| Method: RDKit2D + MLP | Task: TDC ADMET benchmark group TDC-CYP3A4-INHIBITION: Metabolism: TDC.CYP3A4 Inhibition Dataset subset: TDC.CYP3A4 Inhibition (TDC ADMET benchmark group split) | 0.829 ± 0.007 AUPRC fraction · higher Uncertainty: ± 0.007 (type not stated) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRDKit2D + MLP on TDC ADMET benchmark group TDC-CYP3A4-INHIBITION: Metabolism: TDC.CYP3A4 Inhibition 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. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Metabolism), row(RDKit2D + MLP), column(TDC.CYP3A4 Inhibition) |
| Method: RDKit2D + MLP | Task: TDC ADMET benchmark group TDC-CYP3A4-SUBSTRATE: Metabolism: TDC.CYP3A4 Substrate Dataset subset: TDC.CYP3A4 Substrate (TDC ADMET benchmark group split) | 0.639 ± 0.012 AUROC unitless · higher Uncertainty: ± 0.012 (type not stated) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRDKit2D + MLP on TDC ADMET benchmark group TDC-CYP3A4-SUBSTRATE: Metabolism: TDC.CYP3A4 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. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Metabolism), row(RDKit2D + MLP), column(TDC.CYP3A4 Substrate) |
| Method: RDKit2D + MLP | Task: TDC ADMET benchmark group TDC-DILI: Toxicity: TDC.DILI Dataset subset: TDC.DILI (TDC ADMET benchmark group split) | 0.875 ± 0.019 AUROC unitless · higher Uncertainty: ± 0.019 (type not stated) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRDKit2D + MLP on TDC ADMET benchmark group TDC-DILI: Toxicity: TDC.DILI 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. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Toxicity), row(RDKit2D + MLP), column(TDC.DILI) |
| Method: RDKit2D + MLP | Task: TDC ADMET benchmark group TDC-HALF-LIFE: Excretion: TDC.Half Life Dataset subset: TDC.Half Life (TDC ADMET benchmark group split) | 0.184 ± 0.111 Spearman unitless · higher Uncertainty: ± 0.111 (type not stated) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRDKit2D + MLP on TDC ADMET benchmark group TDC-HALF-LIFE: Excretion: TDC.Half Life 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. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Excretion), row(RDKit2D + MLP), column(TDC.Half_Life) |
| Method: RDKit2D + MLP | Task: TDC ADMET benchmark group TDC-HERG: Toxicity: TDC.hERG Dataset subset: TDC.hERG (TDC ADMET benchmark group split) | 0.841 ± 0.020 AUROC unitless · higher Uncertainty: ± 0.020 (type not stated) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRDKit2D + MLP on TDC ADMET benchmark group TDC-HERG: Toxicity: TDC.hERG 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. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Toxicity), row(RDKit2D + MLP), column(TDC.hERG) |
| Method: RDKit2D + MLP | Task: TDC ADMET benchmark group TDC-HIA: Absorption: TDC.HIA Dataset subset: TDC.HIA (TDC ADMET benchmark group split) | 0.972 ± 0.008 AUROC unitless · higher Uncertainty: ± 0.008 (type not stated) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRDKit2D + MLP on TDC ADMET benchmark group TDC-HIA: Absorption: TDC.HIA 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. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Absorption), row(RDKit2D + MLP), column(TDC.HIA) |
| Method: RDKit2D + MLP | Task: TDC ADMET benchmark group TDC-LD50: Toxicity: TDC.LD50 Dataset subset: TDC.LD50 (TDC ADMET benchmark group split) | 0.678 ± 0.003 MAE unit-unreported · lower Uncertainty: ± 0.003 (type not stated) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRDKit2D + MLP on TDC ADMET benchmark group TDC-LD50: Toxicity: TDC.LD50 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. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Toxicity), row(RDKit2D + MLP), column(TDC.LD50) |
| Method: RDKit2D + MLP | Task: TDC ADMET benchmark group TDC-LIPO: Absorption: TDC.Lipo Dataset subset: TDC.Lipo (TDC ADMET benchmark group split) | 0.574 ± 0.017 MAE unit-unreported · lower Uncertainty: ± 0.017 (type not stated) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRDKit2D + MLP on TDC ADMET benchmark group TDC-LIPO: Absorption: TDC.Lipo 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. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Absorption), row(RDKit2D + MLP), column(TDC.Lipo) |
| Method: RDKit2D + MLP | Task: TDC ADMET benchmark group TDC-PGP: Absorption: TDC.Pgp Dataset subset: TDC.Pgp (TDC ADMET benchmark group split) | 0.918 ± 0.007 AUROC unitless · higher Uncertainty: ± 0.007 (type not stated) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRDKit2D + MLP on TDC ADMET benchmark group TDC-PGP: Absorption: TDC.Pgp 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. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Absorption), row(RDKit2D + MLP), column(TDC.Pgp) |
| Method: RDKit2D + MLP | Task: TDC ADMET benchmark group TDC-PPBR: Distribution: TDC.PPBR Dataset subset: TDC.PPBR (TDC ADMET benchmark group split) | 9.994 ± 0.319 MAE unit-unreported · lower Uncertainty: ± 0.319 (type not stated) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRDKit2D + MLP on TDC ADMET benchmark group TDC-PPBR: Distribution: TDC.PPBR 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. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Distribution), row(RDKit2D + MLP), column(TDC.PPBR) |
| Method: RDKit2D + MLP | Task: TDC ADMET benchmark group TDC-VD: Distribution: TDC.VDss Dataset subset: TDC.VDss (TDC ADMET benchmark group split) | 0.561 ± 0.025 Spearman unitless · higher Uncertainty: ± 0.025 (type not stated) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRDKit2D + MLP on TDC ADMET benchmark group TDC-VD: Distribution: TDC.VDss 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. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Distribution), row(RDKit2D + MLP), column(TDC.VD) |
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Sources and history
Release 2026-11-02-a7f03c9e55a5 · Record review: source checked
1 source record 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-method-rdkit2d-plus-mlp
- areas
- molecular-interactions
- source locator
- Table 4, row(RDKit2D + MLP)
- missing metadata
- checkpoint revision: reason: unreported; parameters: reason: unextracted
- provenance note
- Baseline implemented by the Therapeutics Data Commons authors.
Related records
- system: RDKit2D + MLP on TDC ADMET benchmark group TDC-AMES: Toxicity: TDC.AMES
- system: RDKit2D + MLP on TDC ADMET benchmark group TDC-AQSOL: Absorption: TDC.AqSol
- system: RDKit2D + MLP on TDC ADMET benchmark group TDC-BBB: Distribution: TDC.BBB
- system: RDKit2D + MLP on TDC ADMET benchmark group TDC-BIOAV: Absorption: TDC.Bioav
- system: RDKit2D + MLP on TDC ADMET benchmark group TDC-CACO2: Absorption: TDC.Caco2
- system: RDKit2D + MLP on TDC ADMET benchmark group TDC-CL-HEPA: Excretion: TDC.CL-Hepa
- system: RDKit2D + MLP on TDC ADMET benchmark group TDC-CL-MICRO: Excretion: TDC.CL-Micro
- system: RDKit2D + MLP on TDC ADMET benchmark group TDC-CYP2C9-INHIBITION: Metabolism: TDC.CYP2C9 Inhibition
- system: RDKit2D + MLP on TDC ADMET benchmark group TDC-CYP2C9-SUBSTRATE: Metabolism: TDC.CYP2C9 Substrate
- system: RDKit2D + MLP on TDC ADMET benchmark group TDC-CYP2D6-INHIBITION: Metabolism: TDC.CYP2D6 Inhibition
- system: RDKit2D + MLP on TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: Metabolism: TDC.CYP2D6 Substrate
- system: RDKit2D + MLP on TDC ADMET benchmark group TDC-CYP3A4-INHIBITION: Metabolism: TDC.CYP3A4 Inhibition
- system: RDKit2D + MLP on TDC ADMET benchmark group TDC-CYP3A4-SUBSTRATE: Metabolism: TDC.CYP3A4 Substrate
- system: RDKit2D + MLP on TDC ADMET benchmark group TDC-DILI: Toxicity: TDC.DILI
- system: RDKit2D + MLP on TDC ADMET benchmark group TDC-HALF-LIFE: Excretion: TDC.Half Life
- system: RDKit2D + MLP on TDC ADMET benchmark group TDC-HERG: Toxicity: TDC.hERG
- system: RDKit2D + MLP on TDC ADMET benchmark group TDC-HIA: Absorption: TDC.HIA
- system: RDKit2D + MLP on TDC ADMET benchmark group TDC-LD50: Toxicity: TDC.LD50
- system: RDKit2D + MLP on TDC ADMET benchmark group TDC-LIPO: Absorption: TDC.Lipo
- system: RDKit2D + MLP on TDC ADMET benchmark group TDC-PGP: Absorption: TDC.Pgp
- system: RDKit2D + MLP on TDC ADMET benchmark group TDC-PPBR: Distribution: TDC.PPBR
- system: RDKit2D + MLP on TDC ADMET benchmark group TDC-VD: Distribution: TDC.VDss