NVIDIA Bundles NIMs for GenAI Drug Target Screening
By Bio-IT World Staff
September 17, 2024 | Last June, NVIDIA launched NIM—NVIDIA Inference Microservices—a simple, standardized way to add generative AI to applications. Now the company has released the NIM Agent Blueprint for generative AI-based virtual screening. In a blog post announcing the news, NVIDIA describes a NIM Agent Blueprint as integrated NIMs that build a workflow.
In this case, the NVIDIA NIM Agent Blueprint is called generative virtual screening for accelerated drug discovery, and it links together AI modules to identify and improve virtual hits in the drug discovery process in a smarter and more efficient way.
At its core are three essential AI models, all NIMs:
AlphaFold2, renowned for its groundbreaking impact on protein structure prediction, is now available as an NVIDIA NIM.
MolMIM is a novel model developed by NVIDIA that generates molecules while simultaneously optimizing for multiple properties, such as high solubility and low toxicity.
DiffDock is an advanced tool for quickly modeling the binding of small molecules to their protein targets.
Together as a NIM Agent Blueprint, these models work in concert to improve the hit-to-lead process, making it more efficient and faster by using generative AI to pre-optimize molecules for desired therapeutic properties. For example, according to the company, MolMIM, the generative model for molecules within this NIM Agent Blueprint, uses advanced functions to steer the generation of molecules with optimized pharmacokinetic properties — such as absorption rate, protein binding, half-life and other properties — a marked advancement over previous methods.
NVIDIA listed several computational drug discovery and biotechnology software providers that are using NIM microservices and NIM Agent Blueprints in particular in their computer-aided drug discovery platforms including Benchling, Dotmatics, Terray, TetraScience and Cadence Molecular Sciences (OpenEye).
The NIM microservices that comprise the NIM Agent Blueprint will soon be available on AWS HealthOmics, a purpose-built service that helps customers orchestrate biological analyses, according to the NVIDIA blog. The NIM Agent Blueprint for generative AI-based virtual screening can also be downloaded at build.nvidia.com.