Chemprop v2
MIT (Barzilay, Coley et al.)
Open-source D-MPNN library for molecular property prediction. The architecture underlying ADMET-AI and ADMETlab 3.0. Used in Halicin antibiotic discovery.
Best For
Building proprietary ADMET models on internal assay data
License
Open Source (MIT)
Strengths
- +MIT license
- +2x speed improvement in v2
- +Uncertainty quantification
- +Transfer learning
Limitations
- −Requires ML expertise
- −No pre-trained ADMET models included
R&D Pipeline Coverage
Related Tools
More in ADMET Prediction
ADMET-AI
Greenstone Biosciences / Stanford
Predicts 41 ADMET endpoints using a Chemprop-RDKit GNN. Held the highest average rank on the TDC ADMET Leaderboard at time of publication.
ADMETlab 3.0
SCBDD Group, Central South University
Comprehensive ADMET prediction platform covering 119 endpoints with uncertainty estimates. Trained on >400,000 curated entries.
SwissADME
Swiss Institute of Bioinformatics (SIB)
Predicts pharmacokinetics, drug-likeness, and medicinal chemistry friendliness. Known for the BOILED-Egg visualization and Bioavailability Radar.
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