Expanding Orion’s Capabilities with AI

Cadence Molecular Sciences (OpenEye) is integrating NVIDIA BioNeMo NIM microservices with Orion®, our cloud-native molecular design platform. This scientific software and hardware development collaboration will produce transformative tools for drug discovery.

Combination of GPUs, Computational Software and AI Transforms Therapeutic Design

BioNeMo NIM microservices integrated into drug discovery workflows in Orion provide design hypotheses across a range of therapeutic modalities, including:  

• Biologics
• Peptides
• Small Molecules

BioNeMo NIM microservices are supported with on-demand and reserved GPU access at an unprecedented scale through Orion, allowing these calculations to be performed at an enormous scale and rapidly providing new hypotheses for downstream tools.

Orion Molecular Design with AI

The key areas where BioNeMo NIM microservices expand Orion’s capabilities are:

• AI models for 3D de novo protein structure prediction
• Small molecule generative AI
• Customized AI models for molecular property prediction 

Candidate molecules generated with BioNeMo NIM microservices can be iteratively designed against and improved upon with Orion tools, including physically rigorous molecular dynamics simulations. Orion provides several rapid, highly scalable methods to rank and refine hypotheses from models in NIM microservices, including ultra large-scale virtual screening tools, FastROCS™ and Gigadock™.

Protein Structure Prediction

BioNeMo NIM microservices provide AI-enabled approaches to solving the protein folding problem (predicting 3D protein structure only from sequence), greatly expanding the set of proteins that can be targeted for designing new therapeutics.

Protein structure prediction is one of the many capabilities of NVIDIA NIM microservices that can be utilized within Orion®. The different methods all accurately predict the experimental structure in purple.

For more information, read the news release.