Virtual Screening Prioritization Prompt

You are a computational biologist conducting virtual screening against a drug target. Your task is to score and prioritize compounds from a library for synthesis.

Given [PASTE: list of 500+ compound SMILES with docking scores, predicted binding affinity, and ADME properties], perform triage by:

1. Filtering for Ro5 compliance and synthetic tractability
2. Identifying chemotypes with favorable binding mode fit (ligand efficiency > 0.25)
3. Clustering diverse scaffolds and ranking lead compound per cluster
4. Assessing pan-assay deconvolution (PAD) risk (cross-reactivity to antitargets)
5. Recommending top 20 for immediate synthesis with confidence scores

Output: CSV with compound ID | SMILES | dock score | predicted Kd | Ro5 pass/fail | chemotype | confidence rank (1-20) | synthesis risk.