Medchem Filters
Skill AktivMedicinal 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.
Funktionen
- 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
Anwendungsfälle
- Screening large compound libraries for drug-like properties
- Prioritizing hits during lead optimization
- Identifying potentially problematic substructures
- Assessing synthetic accessibility and complexity
Nicht-Ziele
- Performing molecular dynamics simulations
- Designing novel molecular structures
- Predicting biological activity beyond property filters
- Replacing experimental validation
Workflow
- 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.
Installation
npx skills add AlterLab-IEU/AlterLab-Academic-SkillsFührt das Vercel skills CLI (skills.sh) via npx aus — benötigt Node.js lokal und mindestens einen installierten skills-kompatiblen Agent (Claude Code, Cursor, Codex, …). Setzt voraus, dass das Repo dem agentskills.io-Format folgt.
Qualitätspunktzahl
Vertrauenssignale
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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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