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Agent Skill

Drug Discovery Pipeline skill

drug-discovery-pipelineNVIDIA/skillsskills/bionemo-drug-discovery-pipeline/SKILL.md

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.

3.7kApache-2.0

always on

188 tokname + description

once used

1,734 tokSKILL.md body

bundled files

6273 KB

repo stars

3.7kGitHub

Install the Drug Discovery Pipeline skill

Skills CLI (Claude Code, Codex, Cursor and others)

npx skills add https://github.com/NVIDIA/skills --skill drug-discovery-pipeline

Claude Code, by hand (all projects)

git clone --depth 1 https://github.com/NVIDIA/skills.git /tmp/skills
mkdir -p ~/.claude/skills
cp -R /tmp/skills/skills/bionemo-drug-discovery-pipeline ~/.claude/skills/drug-discovery-pipeline

For one project only, copy the folder into .claude/skills/ in that project instead. The agent picks it up when a task matches its description.

What it costs your context

Agent Skills load in three steps. Tokens counted with the o200k tokenizer; your model's count will differ a little.

WhenWhat loadsCost
Every sessionName and description188 tok
When the agent uses itThe SKILL.md instructions1,734 tok
Only if opened6 bundled files (273 KB)varies

Until it is used, drug-discovery-pipeline costs about 7.3× less than the median MCP server we measured (1,363 tokens on every turn). Installing all 150 skills from NVIDIA/skills would load 20,796 tokens of descriptions. Skills vs MCP study

Checks

  • The name doesn't match its folder name, as the specification requires.

Pre-approved tools (allowed-tools): Bash, Read, Write, AskUserQuestion. The agent can use these without asking while the skill is active.

Checked 2026-10-22 · method

What's inside

The headings of its SKILL.md. Read the full file on GitHub.

  • Drug Discovery Pipeline
  • Overview
  • Before you start
  • Step 1: Generate molecules with GenMol
  • Step 2: Dock molecules with DiffDock
  • Step 3: Predict binding affinity with Boltz2
  • Interpreting results
  • Quick reference — skill dependencies

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