SAR Analysis Framework

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 {{compound_series_data_with_ic50_values_st}}. 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.

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Why this works

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

Risks & review

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