structure-activity-relationship

ChemDraw Skill for any AI agent: editable chemical structures, SAR and substrate-scope figures, paper figure reconstruction, and ChemDraw automation via MCP or Python/CLI.

ChemDraw MCP server and Python toolkit for editable CDXML, chemical structure drawing, SAR figures, reaction schemes, and RDKit validation.

Open-source ML pipeline for Pueraria isoflavone bioactivity prediction. v0.6.1: 5-target SAR (ER-α/β, PI3K, AKT1, MMP-9), CV AUC 0.91-0.95. PhD application portfolio 2027.

AI agent skill for querying the EMBL-EBI ChEMBL bioactivity database and generating standalone interactive 2D/3D molecular dashboards with Lipinski Rule of 5 radar charts, SAR potency distributions, and chemical similarity networks.