Virtual screening for new medicines is a computationally intractable problem. Existing techniques can only scan billions of compounds and require days on thousands of standard compute nodes. NVIDIA BioNeMo microservices enable a new generative screening paradigm. Using a generated 3D protein structure as a guide, NVIDIA MolMIM generates, optimizes, and screens high-quality candidate molecules in a matter of minutes.

Get Started: www.build.nvidia.com/explore/healthcare

Key Points:

- BioNeMo allows us to build a virtual screening pipeline with microservices: protein folding, molecule generation, and docking.

- MolMIM performs multi-parameter optimization to guide molecule generation.

- MolMIM intertwines physics and generative AI (physics: docking, structure-guided) to guide the generative model.

- BioNeMo's microservices allow us to architect this incredibly powerful application very simply.

#generativeAI #DrugDiscovery #VirtualScreening #GTC24