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k-dense-ai/drug-discovery-agent-skills

v1.3.0MIT

Agent Skills for small-molecule and protein therapeutics: target validation and human genetics, bioactivity and chemical space, generative design and retrosynthesis, docking, free energy and dynamics, ADMET and PK translation, protein, antibody, degrader and oligonucleotide design, and the clinical and regulatory record.

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skills

medchem

Medicinal chemistry filters for compound triage. Apply drug-likeness rules (Lipinski rule of five, Veber, Oprea, CNS, lead-like, rule of three), structural alert catalogs (PAINS a/b/c, NIBR screening-deck severity, Brenk, BMS, Glaxo, Dundee, ChEMBL common alerts), ZINC-15 percentile complexity metrics (Bertz, SAscore, QED, Whitlock, Barone), chemical-group detection, Lilly demerits, and the medchem query language (MATCHRULE, HASALERT, HASPROP, HASGROUP) for filtering a library at scale. Also trigger on medchem, import medchem as mc, RuleFilters, NIBRFilters, CommonAlertsFilters, NamedCatalogs, QueryFilter, PAINS filtering, or structural alerts.

Version
1.2
License
MIT
Compatibility
Requires Python 3.9+ and datamol (installed with medchem). Optional Lilly demerit filter requires separate `lilly-medchem-rules` conda package.
Read SKILL.md at the source

Pinned to revision f67572246d9b, so it is the text this page describes rather than whatever the author pushed since.

Pre-approved tools experimental

Experimental field. Support varies between clients, so this list is what the author declared, not what your client will enforce.

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