Individual skill

structure-based-drug-design

Reasoning skill for structure-based drug design strategy. Use when the user asks to assess target druggability, choose a docking strategy, select a scoring function, define a binding site, interpret docking results, plan molecular dynamics or free energy perturbation (FEP), design a virtual screening cascade, or decide between fragment-based and HTS screening. Triggers include "drug design", "druggability", "docking strategy", "scoring function", "binding pocket", "molecular dynamics", "FEP", "SAR", "virtual screening", "induced fit", "allosteric site", "fragment-based drug discovery", "lead optimization", "MM-GBSA", "pharmacophore".

skills/structure-based-drug-design/SKILL.md

Source commit 4603541c396cdd845dbae554800a65132d12bb63

What was checked

Matches the observed repository HEAD

Yes

Scanner rules are current

Yes

Repository scan complete

No

Skill scan complete

No

Observed behavior

Instructions only

Last checked

Nov 11, 2026

These are observations at the recorded commit, not a guarantee of safety. Review the source before running it.

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