Multi-task GNN predicting inhibition of 5 major cytochrome P450 enzymes (CYP1A2, CYP2C9, CYP2C19, CYP2D6, CYP3A4) for drug-drug interaction assessment.
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Aug 19, 2026 - Python
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cyp450
Here are 8 public repositories matching this topic...
Research-grade CYP450 direct-inhibition profiler — 16-model XGB/LGBM ensemble with cyberpunk interactive UI for pIC50 prediction, DDI risk, Lipinski, PAINS, bioavailability (OpenADMET challenge)
flask machine-learning cheminformatics xgboost drug-discovery lightgbm rdkit pharmacokinetics pains admet cyberpunk-ui bioavailability lipinski cyp450 openadmet ddi-prediction scaffold-cv
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Sep 17, 2026 - Python
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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Aug 1, 2026 - Python
Drug Interaction Cascade Analyzer — Detect dangerous multi-drug interactions using knowledge graph + CYP450 enzyme cascade analysis on real FDA data
react python pharmacology fda medical healthcare knowledge-graph drugbank pharmacy drug-safety fastapi faers drug-interactions cascade-analysis cyp450
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Jul 14, 2026 - Python
GNN + DMPNN ensemble with MC Dropout for multi-task molecular toxicity and activity prediction across 9 datasets · Random Forest fingerprint models · FastAPI web UI with 3D viewer
cheminformatics drug-discovery rdkit hiv smiles multi-task-learning tox21 fastapi pytorch-geometric toxicity-prediction gnn-model dmpnn bbbp cyp450
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Jul 4, 2026 - Python
Scripts for the SH-SY5Y pharmacogenome (PacBio HiFi WGS, Kuban et al., The Pharmacogenomics Journal): promoter methylation from 5mC signal, chromosome-level copy number, 1000G ancestry projection and Clair3 caller validation. Raw data SRA SRX34088211; expression datasets GEO GDS1548, GDS2125, GDS3750, GDS5281.
bioinformatics dna-methylation pharmacogenomics long-read-sequencing pacbio-hifi-sequencing-reads cyp450 sh-sy5y
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Aug 11, 2026 - Jupyter Notebook
💊 Drug interaction checker CLI + library — curated pairs, CYP450 mechanisms, FDA-boxed-warning rules, triple whammy detection. Brand names welcome. Zero deps.
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Sep 10, 2026 - JavaScript
FirstPass — educational CYP450 desk for ketamine clinics, MAT, and pharmacy students. Two-drug free. Founding $79.
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Sep 26, 2026 - JavaScript
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