Medchem Filters
技能 活跃Medicinal chemistry filters. Apply drug-likeness rules (Lipinski, Veber), PAINS filters, structural alerts, complexity metrics, for compound prioritization and library filtering. Part of the AlterLab Academic Skills suite.
To efficiently filter and prioritize chemical compounds in drug discovery workflows by applying established medicinal chemistry rules, structural alerts, and complexity metrics.
功能
- Apply drug-likeness rules (Lipinski, Veber, CNS)
- Filter by structural alerts (PAINS, NIBR, Lilly Demerits)
- Calculate molecular complexity
- Detect specific chemical groups
- Command-line interface for batch processing
使用场景
- Screening large compound libraries for drug-like properties
- Prioritizing hits during lead optimization
- Identifying potentially problematic substructures
- Assessing synthetic accessibility and complexity
非目标
- Performing molecular dynamics simulations
- Designing novel molecular structures
- Predicting biological activity beyond property filters
- Replacing experimental validation
工作流
- Load molecular data from input file (SMILES, SDF, CSV).
- Apply selected filters (rules, alerts, complexity, constraints).
- Combine results and generate an output file.
- Optionally generate a summary report of filtering statistics.
Trust
- info:Issues Attention2 issues were opened in the last 90 days, and 0 were closed. While there are open issues, the total volume is low and doesn't indicate a severe maintenance issue.
Execution
- warning:Pinned dependenciesWhile dependencies are listed, there is no lockfile present (e.g., `requirements.txt` or `uv.lock`) to ensure pinned versions, posing a risk for reproducibility.
安装
npx skills add AlterLab-IEU/AlterLab-Academic-Skills通过 npx 运行 Vercel skills CLI(skills.sh)— 需要本地安装 Node.js,以及至少一个兼容 skills 的智能体(Claude Code、Cursor、Codex 等)。前提是仓库遵循 agentskills.io 格式。
质量评分
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Medchem
99Medicinal chemistry filters. Apply drug-likeness rules (Lipinski, Veber), PAINS filters, structural alerts, complexity metrics, for compound prioritization and library filtering.
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