Biomolecular Generation

Deploy generative AI for virtual screening.


Generative AI


Healthcare and Life Sciences

Business Goal

Return on Investment



Small-Molecule Virtual Screening Accelerated by Biomolecular Generative AI

Screening for small molecules in drug discovery faces several challenges, including the vastness of chemical space, the cost and time associated with experimental screening, and the limitations of traditional methods in exploring novel chemical structures. 

Biomolecular generative models and the computational power of GPUs efficiently explore the chemical space, rapidly generating diverse sets of small molecules tailored to specific drug targets or properties. This reduces cost and time by prioritizing candidates most likely to be effective and offering insights into structure-activity relationships. Paired with a molecular docking model and leveraging 3D information from protein structure prediction models, this approach accelerates the end-to-end virtual screening of small molecules.

With NVIDIA’s accelerated computing and AI platform for drug discovery, researchers and application developers can:

  • Customize and deploy AI models for 3D protein structure prediction, de novo protein and small molecule generation, property prediction, and molecular docking.
  • Access pretrained models through cloud APIs for interactive inference, visualization, and experimentation.
  • Experience the ultimate flexibility for experimenting and building enterprise-grade generative AI workflows with GUI and API endpoints on scalable, managed infrastructure​.

Quick Links

With domain-specific software and full-stack accelerated infrastructure, NVIDIA leverages the power of generative AI and large language models to accelerate the screening and predictive modeling of novel small molecules. A range of AI frameworks, accessible cloud APIs, and GPU-accelerated software helps developers and researchers efficiently and quickly train, customize, and deploy AI models for identifying promising drug candidates.

With NVIDIA AI Enterprise, users receive comprehensive support designed to ensure successful deployments and optimization of their AI projects. This includes access to NVIDIA’s enterprise-grade technical support, software updates, and security patches that keep AI infrastructure running smoothly. NVIDIA AI Enterprise also offers tailored advice from NVIDIA experts to help organizations scale their drug discovery AI applications, ensuring they can leverage the full potential of NVIDIA AI in their operations.