Datasets & Models

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

Models

CYP Inhibition v1 — CYP1A2, CYP2D6, CYP3A4, CYP2C9
4-isoform multitask inhibition (pIC50) · ChEMBL 37
CheMeleon · Apache 2.0
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PXR Activation v1
Pregnane X Receptor activation pEC50 · PXR challenge data
CheMeleon single-task · Apache 2.0
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Microsomal Clearance v1 — HLM, RLM, MLM
log₁₀(CLint) · retrained with ASAP-Polaris & ExpansionRx challenge data
CheMeleon multitask · Apache 2.0
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hERG Inhibition
hERG pIC50 · ChEMBL 37
CheMeleon single-task · Apache 2.0
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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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LogD — Chemprop Foundation (Surrogate)
LogD · ExpansionRx challenge data
Chemprop pretrained on surrogate data · Apache 2.0
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LogD — Chemprop Foundation (Minimol)
LogD · ExpansionRx challenge data
Chemprop pretrained on minimol features · Apache 2.0
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Mouse Plasma Protein Binding — Chemprop Foundation (Surrogate)
Mouse PPB · ExpansionRx challenge data
Chemprop pretrained on surrogate data · Apache 2.0
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Mouse Plasma Protein Binding — Chemprop Foundation (Minimol)
Mouse PPB · ExpansionRx challenge data
Chemprop pretrained on minimol features · Apache 2.0
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Chemprop Foundation Pretraining Weights
Pretrained weights for fine-tuning with Anvil
Chemprop · Apache 2.0
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CYP Inhibition Baseline — CYP1A2, CYP2D6, CYP3A4, CYP2C9
4-isoform multitask inhibition (pIC50)
CheMeleon · Apache 2.0
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PXR Activation Baseline
Pregnane X Receptor activation pEC50
CheMeleon single-task · Apache 2.0
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5ht2 chemeleon baseline
Apache 2.0
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Fxr tabpfn monroe v1
Apache 2.0
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Lxr tabpfn monroe v1
Apache 2.0
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Lxr chemeleon v1
Apache 2.0
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Fxr chemeleon v1
Apache 2.0
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Datasets

CYP Challenge Train/Test Dataset
35,500 rows · Direct & time-dependent inhibition, single-concentration, Emax & structure tracks · 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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Alchemistry 2027 Antiviral Blind Challenge — Test Set
The blinded test set for the Alchemistry 2027 Antiviral Blind Challenge: predicting binding free energies for 54 compounds against the …
CC-BY-4.0
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OpenADMET pKa (SiriusT3)
Experimentally measured aqueous pKa values for 717 small molecules, produced through the OpenADMET-Schrodinger collaboration. pKa describes …
CC-BY-4.0
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OpenBind Blind Challenge 1 — Test Set
Target: Zika virus (ZIKV) NS2B-NS3 protease Challenge: OpenBind Blind Challenge 1, run by OpenBind in partnership with OpenADMET and the …
Apache 2.0
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OpenADMET AHR Induction
Experimental measurements of aryl hydrocarbon receptor (AHR) induction, produced by OpenADMET from Octant Bio cell-based reporter assays. …
CC-BY-4.0
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