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structure-based-drug-design

structure-based-drug-design is a skill for Claude Code, Codex from awslabs/hcls-agent-skills. It costs 150 tokens per session (4,214 once invoked), scanned A, original, MIT-0.

A reasoning guide for structure-based drug design, which uses a 3D model of a biological target to help design possible medicines. It covers choices such as docking, binding sites, molecular dynamics, and free-energy calculations.

In plain words
What is it for?
Assessing whether a target can bind a drug, choosing docking and scoring methods, defining binding sites, interpreting docking results, planning molecular dynamics or FEP studies, and designing virtual screening steps.
Why use it?
It helps organize the many technical decisions involved in predicting how a drug molecule may fit and interact with a target. It also helps interpret results and plan a screening strategy.

Skill for Claude CodeCodex ✓ vendor

Which agent this was written for is unclear — body not stored (licence); the path alone says nothing.

not rated 72repo +3 1mo ago A scan 150 tokens MIT-0

Good fit Assessing whether a target can bind a drug, choosing docking and scoring methods, defining binding sites, interpreting docking results, planning molecular dynamics or FEP studies, and designing virtual screening steps.

Compare 6 skills from other repositories ↓
Install with agentmods
npx agentmods add skills/awslabs/hcls-agent-skills/structure-based-drug-design
View source ↗ awslabs/hcls-agent-skills a.co
About the project

awslabs/hcls-agent-skills is a collection of reusable instructions that help AI agents handle healthcare and life sciences work, including genomics, medical imaging, claims, and drug discovery. It is intended for agents running on Agent Skills-compatible platforms, and the catalogue entries are its individual domain skills.

awslabs/hcls-agent-skills · 72 stars · on GitHub · a.co

Install

Getting it into your agent

One page per mod, every tool's command on it. A separate URL per tool would split the same page into five that compete with each other.

Any agent
npx skills add awslabs/hcls-agent-skills --skill structure-based-drug-design
Clone the repo
git clone --depth 1 https://github.com/awslabs/hcls-agent-skills

Made for: Claude Code, Codex.

Wrote this? Show the measurements

A badge with what this costs and how it scanned, read live from this page, so it follows the numbers instead of freezing them. Markdown for a README, HTML for a documentation site or a project page.

agentmods badge for structure-based-drug-design

README.md
[![agentmods](https://agentmods.dev/badge/skills/awslabs/hcls-agent-skills/structure-based-drug-design/github.svg)](https://agentmods.dev/skills/awslabs/hcls-agent-skills/structure-based-drug-design)
Your own site
<a href="https://agentmods.dev/skills/awslabs/hcls-agent-skills/structure-based-drug-design"><img src="https://agentmods.dev/badge/skills/awslabs/hcls-agent-skills/structure-based-drug-design/github.svg" alt="Measured on agentmods" height="20"></a>

Or the 80×15 button, for a site that already has a row of RSS and ATOM ones. Only the verdict fits; the numbers stay here.

agentmods 80×15 button for structure-based-drug-design

Your own site · 80×15
<a href="https://agentmods.dev/skills/awslabs/hcls-agent-skills/structure-based-drug-design"><img src="https://agentmods.dev/badge/skills/awslabs/hcls-agent-skills/structure-based-drug-design.svg" alt="Reviewed on agentmods" width="80" height="20"></a>
Per session 150 Skills are progressive disclosure: only the name and description are preloaded; the body loads when the skill is used.
When invoked 4,214 The whole file, excluding the scripts and references it only reads on demand.
Security scan A 0 findings. A grade says what 26 rules found in the file — not that it is safe.
Origin unknown No closer match found in the catalogue.
Token cost

What it costs to keep this loaded

Counted locally with the o200k_base tokenizer, which is exact for GPT models; Claude uses its own tokenizer and its counts differ. Treat this as one consistent yardstick across the catalogue rather than a bill. Prices are per million input tokens.

ModelPer sessionOnce invoked
Fable 5.1 $0.00150 $0.04214
Opus 5.5 $0.00060 $0.01686
Sonnet 5.5 $0.00030 $0.00843
Haiku 4.5 $0.00015 $0.00421

Measured 2mo ago against content hash 20fc197a6eb1, method: parsed. Prices are Anthropic first-party input rates as of 2026-10-07, from the pricing page.

Security

Grade A, and why

structure-based-drug-design scanned grade A with 0 findings against 26 rules in 11 categories — prompt injection, anti-refusal, data exfiltration, privilege escalation, supply chain, agent snooping, system-prompt leakage, SSRF and excessive agency — measured 2mo ago.

A static scan of the body, not an audit. Every finding is printed with the line that produced it so you can judge whether it matters here. A mod is markdown that instructs an agent; that is exactly why what it instructs is worth reading.

Nothing flagged

None of the 26 patterns this scan looks for appear in this file: no shell pipes, no recursive deletes, no credential paths, no hidden text, no instruction-override or anti-refusal phrasing, no agent-config snooping. That is not a guarantee, it is the absence of the things that are checkable.

skills/structure-based-drug-design/SKILL.md · 231 lines

The source is not reproduced here

Licensed MIT-0

The repository is licensed MIT-0, which this catalogue does not treat as permission to reproduce the file. Read it at the source.

Read it on GitHub

Changes

What this file has done since we first saw it

Hashed on every crawl. A supply-chain change to an agent config is a question of when, not whether, so the history is kept rather than the latest state alone.

  1. 2mo ago First seen · 231 lines · 150 tokens per session scan A 20fc197a6eb1

Subscribe to this mod's changes

structure-based-drug-design is a skill published in the GitHub repository awslabs/hcls-agent-skills (72 stars, last pushed 1mo ago), licensed MIT-0. It adds 150 tokens to every session and 4,214 once invoked, about $0.0006 per session on Opus 5.5. A static security scan graded it A with 0 findings. No closer match exists in the catalogue, so it is treated as the original; first seen 2026-08-30.

Drug DesignResearchScientificagent-skillscategory:reasoningclaims-processingdockingdrug-discoverygenomicshclsmedical-imagingprotein-structurerisk-adjustmentskill
Related

structure-based-drug-design compared with skills from other repositories

structure-based-drug-design next to 6 skills from other repositories
ModTypeStarsLast pushLicenceScanTokensWorks with
structure-based-drug-designawslabs/hcls-agent-skillsSkill721mo agoMIT-0A150Claude Code, Codex
virtual-screeninghuifer/drug-discovery-skillsSkill2210mo agononeA52Claude Code
drug-designsynthetic-sciences/openscienceSkill4.3k2d agoApache-2.0A44Claude Code, Codex
target-based-lead-designPharMolix/OpenBioMedSkill1.1k3mo agoMITA99Claude Code, Codex
plotly-interactive-plotsjaechang-hits/SciAgent-SkillsSkill3842d agononeA105Claude Code
biopython-sequence-analysisjaechang-hits/SciAgent-SkillsSkill3842d agononeA118Claude Code
cbioportal-databasejaechang-hits/SciAgent-SkillsSkill3842d agononeA82Claude Code