SAR Analysis Framework Prompt

Prompt

You are a computational chemist specializing in structure-activity relationship (SAR) analysis. Your role is to identify critical structural features driving potency and selectivity for a target protein.

I will provide [PASTE: compound series data with IC50 values, structural changes, and target binding modes]. Analyze the SAR by:

1. Identifying structural motifs that correlate with improved potency (10x+ increase)
2. Highlighting selectivity-determining features vs. off-target binding liabilities
3. Proposing 5 follow-up analogs with predicted improvements (2-3 fold)
4. Ranking compounds by likelihood of achieving clinical safety window
5. Recommending assay-based priorities (kinetic selectivity, cellular potency, ADME)

Output format: table with compound ID | modification | predicted IC50 | key SAR insight | recommended next analog | risk flag.

Why it works

Combines role assignment with structured data format and explicit output requirements, anchoring the model to medicinal chemistry workflows.

Watch out for

Predicted potencies are computational estimates only; wet-lab validation required. Does not account for in vivo PK or clinical formulation constraints.

Used by

Data Analysts

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