drug-discovery-pipeline

name	drug-discovery-pipeline
description	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.
license	Apache-2.0 AND CC-BY-4.0
allowed-tools	Bash, Read, Write, AskUserQuestion

Drug Discovery Pipeline

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)

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Overview

This pipeline is used for:

• De novo hit discovery: generate drug-like molecules and screen them against a target
• Lead optimization: start from a known scaffold and generate improved analogs, then dock and score
• Virtual screening: dock a library of candidates and filter by docking confidence + affinity

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Before you start