Search Compounds

Best fit: search compounds — a data goal.

The prompt

Search ChEMBL for EGFR inhibitors with IC50 < 100 nM, run ADMET-AI on the top 20 for hERG and CYP3A4, then dock the 5 best-profiled hits against EGFR kinase (PDB: 1M17) with DiffDock to confirm binding mode - rank by a composite ADMET × docking confidence score in the sandbox and generate a prioritized shortlist with a scatter plot of ADMET score vs DiffDock confidence for synthesis planning?

What each tool contributes

• pubchem — HTS bioassay results and activity summaries
• chembl — Curated IC50/Ki/Kd from medicinal chemistry literature

Why these tools pair

PubChem covers HTS assay data while ChEMBL focuses on curated medicinal chemistry — together they give complete bioactivity picture

Data flow

Every tool operates on the same input: compound_name.

Read next

• Which tool? — match a single goal to a tool.
• Workflows — every workflow and recipe.
• How the orchestrator picks tools — the same chain from a plain-language goal.