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Drug discovery pipeline with BioNeMo NIMs v1.0.0

Use this resource to generate, dock and score candidate molecules against a protein target

New

  • 375 downloads
  • 145 likes
  • 157 saves

Free

Install with the CLI

In a terminal, from the folder you want:

npx --yes palatekit@latest install drug-discovery-molecule-pipeline

With no option, the skill goes to ~/.agents/skills/; add --agent claude-code (or codex, cursor…) to target an agent.

First time: connect the CLI with

npx --yes palatekit@latest login

The agent confirms the target and constraints with you, chains the three BioNeMo NIMs (generation, docking, affinity prediction) and ranks candidates by docking confidence and affinity. Molecules, targets and your NGC_API_KEY are sent to NVIDIA-hosted endpoints on every call; use local NIM containers for confidential data.

Mostly picked by

Updated November 2, 2026

Card for the “Drug discovery pipeline with BioNeMo NIMs” skill

Details

Works in
Install guides
Generates with
Your agent's model
Licence
CC-BY-4.0

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What you get

  • SKILL.md: pipeline steps and prerequisites
  • evals/config.yml: evaluation configuration
  • evals/files/egfr.pdb: sample protein structure

Good fit for

  • You look for drug candidates against a protein target
  • You optimize a starting compound by generating analogs

Not for

    Tags

    • drug discovery
    • BioNeMo
    • molecular docking
    • virtual screening

    About

    You say

    “Generate analogs of this scaffold and dock them to the supplied EGFR protein.”

    Card for the “Drug discovery pipeline with BioNeMo NIMs” skill

    Skill published by nvidia under the CC-BY-4.0 license, delivered in its original version.

    Show more

    How to use it

    1. Install the skill in your agent's skills folder
    2. Ask your agent to generate, dock and score candidate molecules against a protein target
    3. Review and adjust the result

    Content preview

    Files

    • BENCHMARK.md7.2 KB
    • evals/config.yml0.1 KB
    • evals/evals.json10.4 KB
    • evals/files/egfr.pdb249.8 KB
    • LICENSE11.3 KB
    • NOTICE-PALATEKIT.md0.5 KB
    • skill-card.md4.1 KB
    • SKILL.md7.4 KB
    • skill.oms.sig4.9 KB

    Origin and licence

    Listed unmodified

    Author
    nvidia
    Source
    github.com/nvidia/skills/tree/ca116d60beafe1b4459f0ab790b7b450912c56b0/skills/bionemo-drug-discovery-pipeline
    Licence
    CC-BY-4.0

    Notice

    « drug-discovery-pipeline » (nvidia, CC-BY-4.0) livré dans sa version d'origine : fiche en français et en anglais par PalateKit.

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