Build Generative AI Pipelines for Drug Discovery with NVIDIA BioNeMo Service




Creating new drug candidates is a heroic endeavor, often taking over 10 years to bring a drug to market. New supercomputing-scale large language models (LLMs) that understand biology and chemistry text are helping scientists understand proteins, small molecules, DNA, and biomedical text.


These state-of-the-art AI models help generate de novo proteins and molecules and predict the 3D structures of proteins. They can predict the binding structure of a small molecule to a protein and are offering scientists easier ways to engineer new candidate drugs and ultimately bring hope for patients.


After Exscientia brought an AI-designed drug candidate to a clinical trial in 2021, several other companies have announced that their candidates are in trials. Within drug companies focused on AI-based discovery, there is publicly available information on about 160 discovery programs, of which 15 products are reportedly in clinical development.


At the forefront of AI-based drug discovery are generative AI models for applications such as generating high-quality proteins. These large, powerful models learn from unlabeled data (such as sequencing data) on multi-GPU, multi-node, high-performance computing (HPC) infrastructures.


With the novel NVIDIA BioNeMo Service, workflows for generative AI for biology are optimized and turnkey. You can focus on adapting AI models to the right drug candidates instead of dealing with configuration files and setting up supercomputing infrastructure.

BioNeMo Service

BioNeMo Service is a cloud service for generative AI in early drug discovery, featuring nine state-of-the-art large language and diffusion models in one place. The models in BioNeMo are accessible through a web interface or fully managed APIs and can be further trained and optimized on NVIDIA DGX Cloud.


With BioNeMo Service, you can perform any of the following tasks:

  • Generate large libraries of proteins.
  • Build property predictors using embeddings to refine protein libraries.
  • Generate small molecules with specific properties.
  • Rapidly and accurately predict and visualize the 3D structure for billions of proteins.
  • Run large campaigns of ligand-to-small-molecule pose estimations.
  • Download proteins, molecules, and predicted 3D structures.

Generative AI models in BioNeMo Service

BioNeMo Service features nine AI generative models covering a wide spectrum of applications for developing AI drug discovery pipelines:

  • AlphaFold 2ESMFold, and OpenFold for 3D protein structure prediction from a primary amino acid sequence
  • ESM-1nv and ESM-2 for protein property predictions
  • ProtGPT2 for protein generation
  • MegaMolBART and MoFlow for small molecule generation
  • DiffDock for predicting the binding structure of a small molecule to a protein

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