drug-discovery-pipeline
NOTE: molecule and target inputs and your NGC_API_KEY are transmitted to external NVIDIA-hosted API endpoints on every call. Use local NIM containers for confidential or proprietary data. Run a complete computational drug discovery pipeline using NVIDIA BioNeMo NIMs: generate drug-like molecules with GenMol, dock them to a protein target with DiffDock, then predict binding affinity with Boltz2. Use this skill whenever the user wants to generate and screen small molecule drug candidates, perform hit discovery, optimize leads against a protein target, or do virtual screening combining molecule generation, docking, and affinity prediction. Triggers on: drug discovery pipeline, hit discovery, lead optimization, virtual screening, molecule generation, molecular docking, binding affinity, GenMol, DiffDock, Boltz2, SMILES, SAFE notation, NIM microservice. This is a multi-step pipeline composing three BioNeMo NIMs.
Security AStatic scan found no risk patternsHow grading works ›
From the source SKILL.md
Screen drug candidates end-to-end using three BioNeMo NIMs in sequence:
Step 1: GenMol → Step 2: DiffDock → Step 3: Boltz2
(Generate mols) (Dock to target) (Predict affinity)
What this skill does
drug-discovery-pipeline is a community-contributed Claude Code skill in the discovery sub-category. It ships as a SKILL.md file that Claude Code auto-discovers under ~/.claude/skills/bionemo-drug-discovery-pipeline/ and loads when your prompt matches the skill's trigger.
Who uses this skill
The drug-discovery-pipeline Claude Code skill is built for product managers, product designers, and cross-functional teams planning, shipping, and measuring product features. It's part of ClaudSkills (also referred to as Claude Skills or Claude Code Skills) — the open community-curated registry of 211,000+ SKILL.md files for Anthropic's Claude Code agent and the wider Claude ecosystem (Claude API, Claude Agent SDK).
How to install
Free
Manual install (2 steps)
mkdir -p ~/.claude/skills/bionemo-drug-discovery-pipeline
curl -L https://claudskills.com/skills/bionemo-drug-discovery-pipeline/SKILL.md \
-o ~/.claude/skills/bionemo-drug-discovery-pipeline/SKILL.md
Or just download SKILL.md directly and drop it into ~/.claude/skills/bionemo-drug-discovery-pipeline/. Claude Code auto-discovers it on next session.
Skills live at ~/.claude/skills/bionemo-drug-discovery-pipeline/SKILL.md on macOS/Linux, or %USERPROFILE%\.claude\skills\bionemo-drug-discovery-pipeline\SKILL.md on Windows. See the full install guide for step-by-step instructions.
Telegram
📱 Install from your phone or desktop Telegram
Open @claudskills_bot on Telegram, tap Open Desktop App, and the desktop app installs this skill for you. Or share the bot link with a colleague — they get the same one-tap install. Learn more →
Pro
One-click install via the desktop app
The ClaudSkills desktop app installs any skill directly into ~/.claude/skills/ with one click — no terminal required. Pro starts at $9/mo or $149 lifetime.
Pro
For the full experience including quality scoring and one-click install features for each skill — upgrade to Pro.
Frequently asked questions
How do I install the drug-discovery-pipeline Claude Code skill?
Install via the ClaudSkills desktop app (one click) or copy
SKILL.md from the source repository to
~/.claude/skills/bionemo-drug-discovery-pipeline/SKILL.md and restart Claude Code. Both flows are detailed at
claudskills.com/install/.
What does the drug-discovery-pipeline skill do?
NOTE: molecule and target inputs and your NGC_API_KEY are transmitted to external NVIDIA-hosted API endpoints on every call. Use local NIM containers for confidential or proprietary data. Run a complete computational drug discovery pipeline using NVIDIA BioNeMo NIMs: generate drug-like molecules with GenMol, dock them to a protein target with DiffDock, then predict binding affinity with Boltz2. Use this skill whenever the user wants to generate and screen small molecule drug candidates, perform hit discovery, optimize leads against a protein target, or do virtual screening combining molecule generation, docking, and affinity prediction. Triggers on: drug discovery pipeline, hit discovery, lead optimization, virtual screening, molecule generation, molecular docking, binding affinity, GenMol, DiffDock, Boltz2, SMILES, SAFE notation, NIM microservice. This is a multi-step pipeline composing three BioNeMo NIMs.
Is this skill free to install?
Yes. ClaudSkills is an open registry — every skill keeps its source repository's license, and manual install via copy is free. ClaudSkills Pro ($9/mo, $79/yr, or $149 one-time) adds one-click install via the desktop app and a multi-signal Quality Score.
When should I use the drug-discovery-pipeline skill?
Use drug-discovery-pipeline when your Claude Code task falls under the Product category — specifically in the discovery area. Claude Code auto-discovers installed skills and invokes the right one based on the task description, so you can also ask Claude directly (e.g. "use drug-discovery-pipeline" or describe the task and let Claude pick). Browse related skills at
/category/product/.
What is a Claude Code skill and how does the drug-discovery-pipeline skill fit in?
A Claude Code skill is a
SKILL.md file that lives under
~/.claude/skills/<name>/ and tells the Claude Code CLI agent how to perform a specific task (instructions, prompts, allowed tools). Skills are auto-discovered at session start. drug-discovery-pipeline is one of 67,000+ skills indexed in the open ClaudSkills catalog, classified under the Product category. Learn more at
/learn/what-is-a-claude-skill/.
Attribution & license
Cite this skill
If you reference this skill in a blog post, paper, or documentation, you can cite it as:
APA
NVIDIA. (2026). drug-discovery-pipeline [Claude Code skill]. ClaudSkills. https://claudskills.com/skills/bionemo-drug-discovery-pipeline/
BibTeX
@misc{bionemo-drug-discovery-pipeline-2026,
author = {NVIDIA},
title = {drug-discovery-pipeline [Claude Code skill]},
year = {2026},
publisher = {ClaudSkills},
url = {https://claudskills.com/skills/bionemo-drug-discovery-pipeline/}
}Embed this skill
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Security scan
Grade A · scanned 2026-10-25 — free static scan against the OWASP Agentic Skills Top 10.
No risk patterns were found in any of the ten OWASP-aligned categories. How grading works ›
- ✓ Prompt injection
- ✓ Data exfiltration
- ✓ Supply chain
- ✓ Reverse shell
- ✓ Credentials
- ✓ Execution
- ✓ Filesystem
- ✓ Persistence
- ✓ Obfuscation
- ✓ Network
Show this grade on your repo (click to copy):
[](https://claudskills.com/skills/bionemo-drug-discovery-pipeline/#security)
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