Datasets & Models

OpenADMET models and datasets from the OpenADMET community, hosted on HuggingFace.

Permeability, LogD & Plasma Protein Binding
Caco-2 Papp A→B & B→A · LogD · Mouse & Human PPB
CheMeleon multitask · Apache 2.0
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CYP Inhibition — CYP1A2, CYP2D6, CYP3A4, CYP2C9
4-isoform multitask inhibition (pIC50)
CheMeleon · Apache 2.0
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Microsomal Clearance — HLM, RLM, MLM
log₁₀(CLint) for human, rat, and mouse liver microsomes
CheMeleon multitask · Apache 2.0
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PXR Activation
Pregnane X Receptor activation pEC50
CheMeleon single-task · Apache 2.0
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PXR Challenge Train/Test Dataset
28,700 rows · Activity & structure tracks · Apache 2.0
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Octant CYP Inhibition & Reactivity Dataset
51,400 rows · CYP3A4/CYP2J2 inhibition & substrate depletion · Apache 2.0
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ExpansionRx Challenge — Full Post-Challenge Release
15,200 rows · 9 ADMET endpoints · Expansion Therapeutics compounds · CC-BY-4.0
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ASAP-Polaris-OpenADMET Antiviral Challenge Dataset
Potency, ADMET & crystallography · SARS-CoV-2 & MERS-CoV Mpro · MIT
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ExpansionRx Challenge — Training Data
10,700 rows · 9 ADMET endpoints · training split
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ExpansionRx Challenge — Blinded Test Data
2,280 rows · 9 ADMET endpoints · blinded test split
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ExpansionRx Challenge — Teaser Data
532 rows · 9 ADMET endpoints · early preview release · CC0-1.0
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