Method

Morgan + MLP

Baseline implemented by the Therapeutics Data Commons authors over the stated molecular featurisation.

Overview

Baseline implemented by the Therapeutics Data Commons authors over the stated molecular featurisation.

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.

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Tested model or methodProtocolDatasetEvaluation setupMetricEvidence origin

Applied filters: All linked evaluations

Exact evaluated configurations and original reported results
Tested configuration	Protocol and dataset	Finding	Evidence and details
Method: Morgan + MLP	Task: TDC ADMET benchmark group TDC-AMES: Toxicity: TDC.AMES Dataset subset: TDC.AMES (TDC ADMET benchmark group split)	0.794 ± 0.008 auroc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.008 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Morgan + 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(Morgan + MLP), column(TDC.AMES)
Method: Morgan + MLP	Task: TDC ADMET benchmark group TDC-AQSOL: Absorption: TDC.AqSol Dataset subset: TDC.AqSol (TDC ADMET benchmark group split)	1.203 ± 0.019 mae error · lower Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.019 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Morgan + 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(Morgan + MLP), column(TDC.AqSol)
Method: Morgan + MLP	Task: TDC ADMET benchmark group TDC-BBB: Distribution: TDC.BBB Dataset subset: TDC.BBB (TDC ADMET benchmark group split)	0.823 ± 0.015 auroc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.015 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Morgan + 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(Morgan + MLP), column(TDC.BBB)
Method: Morgan + MLP	Task: TDC ADMET benchmark group TDC-BIOAV: Absorption: TDC.Bioav Dataset subset: TDC.Bioav (TDC ADMET benchmark group split)	0.581 ± 0.086 auroc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.086 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Morgan + 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(Morgan + MLP), column(TDC.Bioav)
Method: Morgan + MLP	Task: TDC ADMET benchmark group TDC-CACO2: Absorption: TDC.Caco2 Dataset subset: TDC.Caco2 (TDC ADMET benchmark group split)	0.908 ± 0.060 mae error · lower Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.060 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Morgan + 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(Morgan + MLP), column(TDC.Caco2)
Method: Morgan + MLP	Task: TDC ADMET benchmark group TDC-CL-HEPA: Excretion: TDC.CL-Hepa Dataset subset: TDC.CL-Hepa (TDC ADMET benchmark group split)	0.272 ± 0.068 spearman correlation · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.068 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Morgan + 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(Morgan + MLP), column(TDC.CL-Hepa)
Method: Morgan + MLP	Task: TDC ADMET benchmark group TDC-CL-MICRO: Excretion: TDC.CL-Micro Dataset subset: TDC.CL-Micro (TDC ADMET benchmark group split)	0.492 ± 0.020 spearman correlation · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.020 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Morgan + 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(Morgan + MLP), column(TDC.CL-Micro)
Method: Morgan + MLP	Task: TDC ADMET benchmark group TDC-CYP2C9-INHIBITION: Metabolism: TDC.CYP2C9 Inhibition Dataset subset: TDC.CYP2C9 Inhibition (TDC ADMET benchmark group split)	0.715 ± 0.004 auprc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.004 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Morgan + 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(Morgan + MLP), column(TDC.CYP2C9 Inhibition)
Method: Morgan + MLP	Task: TDC ADMET benchmark group TDC-CYP2C9-SUBSTRATE: Metabolism: TDC.CYP2C9 Substrate Dataset subset: TDC.CYP2C9 Substrate (TDC ADMET benchmark group split)	0.380 ± 0.015 auprc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.015 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Morgan + 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(Morgan + MLP), column(TDC.CYP2C9 Substrate)
Method: Morgan + MLP	Task: TDC ADMET benchmark group TDC-CYP2D6-INHIBITION: Metabolism: TDC.CYP2D6 Inhibition Dataset subset: TDC.CYP2D6 Inhibition (TDC ADMET benchmark group split)	0.587 ± 0.011 auprc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.011 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Morgan + 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(Morgan + MLP), column(TDC.CYP2D6 Inhibition)
Method: Morgan + MLP	Task: TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: Metabolism: TDC.CYP2D6 Substrate Dataset subset: TDC.CYP2D6 Substrate (TDC ADMET benchmark group split)	0.671 ± 0.066 auprc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.066 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Morgan + 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(Morgan + MLP), column(TDC.CYP2D6 Substrate)
Method: Morgan + MLP	Task: TDC ADMET benchmark group TDC-CYP3A4-INHIBITION: Metabolism: TDC.CYP3A4 Inhibition Dataset subset: TDC.CYP3A4 Inhibition (TDC ADMET benchmark group split)	0.827 ± 0.009 auprc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.009 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Morgan + 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(Morgan + MLP), column(TDC.CYP3A4 Inhibition)
Method: Morgan + MLP	Task: TDC ADMET benchmark group TDC-CYP3A4-SUBSTRATE: Metabolism: TDC.CYP3A4 Substrate Dataset subset: TDC.CYP3A4 Substrate (TDC ADMET benchmark group split)	0.633 ± 0.013 auroc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.013 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Morgan + 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(Morgan + MLP), column(TDC.CYP3A4 Substrate)
Method: Morgan + MLP	Task: TDC ADMET benchmark group TDC-DILI: Toxicity: TDC.DILI Dataset subset: TDC.DILI (TDC ADMET benchmark group split)	0.832 ± 0.021 auroc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.021 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Morgan + 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(Morgan + MLP), column(TDC.DILI)
Method: Morgan + MLP	Task: TDC ADMET benchmark group TDC-HALF-LIFE: Excretion: TDC.Half Life Dataset subset: TDC.Half Life (TDC ADMET benchmark group split)	0.329 ± 0.083 spearman correlation · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.083 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Morgan + 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(Morgan + MLP), column(TDC.Half_Life)
Method: Morgan + MLP	Task: TDC ADMET benchmark group TDC-HERG: Toxicity: TDC.hERG Dataset subset: TDC.hERG (TDC ADMET benchmark group split)	0.736 ± 0.023 auroc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.023 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Morgan + 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(Morgan + MLP), column(TDC.hERG)
Method: Morgan + MLP	Task: TDC ADMET benchmark group TDC-HIA: Absorption: TDC.HIA Dataset subset: TDC.HIA (TDC ADMET benchmark group split)	0.807 ± 0.072 auroc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.072 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Morgan + 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(Morgan + MLP), column(TDC.HIA)
Method: Morgan + MLP	Task: TDC ADMET benchmark group TDC-LD50: Toxicity: TDC.LD50 Dataset subset: TDC.LD50 (TDC ADMET benchmark group split)	0.649 ± 0.019 mae error · lower Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.019 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Morgan + 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(Morgan + MLP), column(TDC.LD50)
Method: Morgan + MLP	Task: TDC ADMET benchmark group TDC-LIPO: Absorption: TDC.Lipo Dataset subset: TDC.Lipo (TDC ADMET benchmark group split)	0.701 ± 0.009 mae error · lower Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.009 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Morgan + 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(Morgan + MLP), column(TDC.Lipo)
Method: Morgan + MLP	Task: TDC ADMET benchmark group TDC-PGP: Absorption: TDC.Pgp Dataset subset: TDC.Pgp (TDC ADMET benchmark group split)	0.880 ± 0.006 auroc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.006 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Morgan + 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(Morgan + MLP), column(TDC.Pgp)
Method: Morgan + MLP	Task: TDC ADMET benchmark group TDC-PPBR: Distribution: TDC.PPBR Dataset subset: TDC.PPBR (TDC ADMET benchmark group split)	12.848 ± 0.362 mae error · lower Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.362 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Morgan + 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(Morgan + MLP), column(TDC.PPBR)
Method: Morgan + MLP	Task: TDC ADMET benchmark group TDC-VD: Distribution: TDC.VDss Dataset subset: TDC.VDss (TDC ADMET benchmark group split)	0.493 ± 0.011 spearman correlation · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.011 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Morgan + 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(Morgan + MLP), column(TDC.VD)

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