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)

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