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medchem

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Medicinal chemistry screening filters for compound prioritization; use when you need to apply drug-likeness rules, PAINS/structural alerts, and complexity metrics to triage or optimize libraries.

scientific-skills/Evidence Insight/medchem/SKILL.md

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> **Source**: [https://github.com/aipoch/medical-research-skills](https://github.com/aipoch/medical-research-skills)

## When to Use

- Screening large compound libraries to quickly triage for drug-like candidates (e.g., Lipinski/Veber + alerts).
- Flagging problematic chemotypes (e.g., PAINS, reactive/toxicophores, curated structural alerts) before follow-up assays.
- Prioritizing lead-optimization candidates with stricter criteria (lead-like rules, demerit systems, complexity caps).
- Enforcing property constraints (MW/logP/TPSA/rotatable bonds) for target-specific design windows (e.g., CNS).
- Identifying molecules containing specific functional groups/scaffolds (e.g., Michael acceptors, hinge binders) for SAR or risk assessment.

## Key Features

- **Drug-likeness and medchem rule sets**: Lipinski (Ro5), Veber, Oprea, CNS, lead-like (soft/strict), Rule of Three, REOS, Golden Triangle, etc.
- **PAINS and structural alert filtering**: curated alert catalogs and pattern-based screening.
- **Curated industrial filter sets**: e.g., NIBR filters; **Lilly demerit** scoring with pass/fail thresholds.
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