Drug Discovery Pipeline — Agent Skill by NVIDIA

From the author

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.

— the description by NVIDIA

Install

Get the skill from its source (we cannot redistribute it):
https://github.com/NVIDIA/skills/tree/fce3cca4170be75e82c64920654d56ee2811b005/skills/bionemo-drug-discovery-pipeline

Documentation by NVIDIA

The licence of this skill does not allow us to copy its documentation. Read it at the source

Files

BENCHMARK.md(opens on GitHub)Not mirrored: opens on GitHub7.0 KiB
SKILL.md(opens on GitHub)Not mirrored: opens on GitHub7.2 KiB
evals/config.yml(opens on GitHub)Not mirrored: opens on GitHub117 B
evals/evals.json(opens on GitHub)Not mirrored: opens on GitHub10.3 KiB
evals/files/egfr.pdb(opens on GitHub)Not mirrored: opens on GitHub246.8 KiB
skill-card.md(opens on GitHub)Not mirrored: opens on GitHub4.0 KiB
skill.oms.sig(opens on GitHub)Not mirrored: opens on GitHub4.9 KiB

Requirements and compatibility

Works with: Claude Code, Claude apps, OpenAI Codex, GitHub Copilot, Cursor, Gemini CLI, Kiro, OpenCode, Goose, Amp, Roo Code, JetBrains Junie, Factory Droid, Devin (ex-Windsurf), Mistral Vibe, OpenHands, Letta

“Works with” means the tool reads the open Agent Skills format; a skill written for one tool may use features others lack.

Needs: Declares allowed tools, Needs an API key, Needs Python

Security

What our scanner noticed· Medium risk

Large base64-encoded blobs
Instructions that use the network

A static scan is not a guarantee. Skills are third-party content: review a skill before you let an agent use it.

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