Multi-task GNN predicting inhibition of 5 major cytochrome P450 enzymes (CYP1A2, CYP2C9, CYP2C19, CYP2D6, CYP3A4) for drug-drug interaction assessment.
-
Updated
Feb 22, 2026 - Python
#
cyp450
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
-
Updated
Aug 1, 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
-
Updated
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
-
Updated
Aug 11, 2026 - Jupyter Notebook
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
-
Updated
Jul 14, 2026 - Python
Improve this page
Add a description, image, and links to the cyp450 topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with the cyp450 topic, visit your repo's landing page and select "manage topics."