Stacked ensemble for the OpenADMET CYP inhibition challenge -- method and results
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Sep 27, 2026
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cytochrome-p450
Here are 5 public repositories matching this topic...
Strict orchestration and audit shell for cytochrome P450 Amber MD preprocessing. Ten gated stages with JSON manifests cover heme/CYM, ligand RESP/GAFF2, protonation, solvation, ionization, and pre-MD equilibration.
python bioinformatics molecular-dynamics computational-chemistry wsl resp amber heme cytochrome-p450 cyp450 gaff2 ligand-parameterization
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Oct 15, 2026 - Python
Entry to the OpenADMET CYP inhibition blind challenge: a training loss derived from the competition's own soft-threshold metric, per-compound probability of scoring zero, and 294 numbered experiments each with the measurement that closed it.
machine-learning cheminformatics reproducible-research drug-discovery rdkit uncertainty-quantification qsar admet cytochrome-p450 blind-challenge
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Oct 17, 2026 - Python
Client for Deep-PK's small-molecule ADMET/toxicity prediction API, plus a mirrored CYP450 inhibitor/substrate reference dataset.
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Sep 6, 2026 - Python
Enzyme-resolved drug–drug interaction dataset: 1,900 pairs linking mechanism to clinical severity grade, with four external validations. CC BY 4.0.
bioinformatics pharmacology dataset drugbank kegg fair-data pharmacovigilance scientific-data cytochrome-p450 drug-drug-interactions ddinter drug-transporters
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Oct 5, 2026 - Python
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