DMPK Integrated Benchmark

Integrated DMPK benchmark evaluating multi-objective optimization jointly on solubility, metabolic stability, hERG, PPB, and rat PK.

Composite

82.5

Experimental validation

Retrospective

Stages

Lead ID / ADMETDevelopmental Candidate

Modalities

small-molecule

Task types

multi-objective-optimizationpk-projection

Size

molecules: 45,000

License

CC-BY-NC-4.0

First release

2025-09

Last updated

2026-02

Official site

→ project page

Leaderboard

→ leaderboard

Dataset

→ dataset

Code / GitHub

→ repository

HuggingFace

→ HF

Paper

Integrated DMPK benchmarking 2025 · Ghose AK, et al. · 2025 · paper · doi:10.1021/acs.jcim.5c00342 · 67 citations

Flags

none

Experts

—

Groups

—

Hosted by

—

Related benchmarks

TDC ADMET Group, Polaris ADMET

Rubric (7-criterion)

rigor

coverage

maintenance

adoption

quality

accessibility

industry_relevance

Notes

AZ/Merck/Pfizer contributed held-out test molecules.

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