Exclusive: Roivant-backed VantAI debuts AI model Neo-1, taking the big next step after AlphaFold 3

VantAI, a Roivant Sciences spinout, has unveiled Neo-1, an innovative AI model that represents a significant advancement in drug discovery and molecular design14.

Key Features of Neo-1

- Unified Approach:
Neo-1 is the first AI model to combine de novo molecular generation with multimodal structure prediction in a single unified system4.

- Molecular Glue Design:
The model is specifically designed to enable the systematic re-wiring of protein interactions, allowing for precision engineering of novel therapeutics like molecular glues and bifunctional degraders4.

- Latent Representation:
Unlike previous models that only predict atomic coordinates, Neo-1 generates latent representations of molecules that can be decoded into three-dimensional structures4.

Advancements Beyond AlphaFold 3

While AlphaFold 3 excels at protein structure prediction, Neo-1 goes further by:

1. Generating new molecules in addition to predicting structures7.
2. Enabling the design of molecular glues and targeting previously undruggable proteins7.
3. Integrating multimodal inputs, including partial sequences, structures, and experimental data4.

Impact on Drug Discovery

Neo-1's capabilities have significant implications for drug development:

- Accelerated Discovery:
The model can generate active small molecules for previously undruggable targets in weeks rather than years4.

- Expanded Therapeutic Potential:
By enabling the design of molecular glues, Neo-1 opens up new possibilities for treating complex diseases7.

- Industry Collaborations:
VantAI is deploying Neo-1 to partners including Janssen, Blueprint Medicines, and Bristol Myers Squibb4.

Technical Innovations

- Massive-scale Training:
Neo-1 is among the largest diffusion-based models in biology, trained using hundreds of NVIDIA H100 GPUs4.

- Custom Datasets:
The model incorporates proprietary tools like PINDER & PLINDER, co-developed with NVIDIA4.

- NeoLink Integration:
VantAI's proprietary NeoLink dataset enhances Neo-1's performance in molecular design and protein interface reconstruction4.

Neo-1 represents a significant leap forward in AI-driven drug discovery, potentially revolutionizing the field by bridging the gap between predictive modeling and practical chemical synthesis7.

Sources:

1. https://endpts.com/exclusive-vantais-builds-ai-model-neo-1-for-molecular-glues/

4. https://www.businesswire.com/news/home/20250321881997/en/VantAI-Launches-Neo-1-the-First-AI-Model-to-Rewire-Molecular-Interactions-by-Unifying-Structure-Prediction-and-Generation-for-Therapeutic-Design

7. https://opentools.ai/news/vantai-unveils-neo-1-the-ai-marvel-designing-molecular-glues-for-drug-discovery