Transforming Molecular Design: OneAngstrom Integrates NVIDIA BioNeMo into SAMSON

The fragmentation challenge

Researchers in pharmaceutical companies are continually searching for better and faster ways to design drugs, but a long-standing challenge has been to juggle with independently designed software and data sources. Incompatible formats and workflows, disparate system requirements and data silos hinder research and development, and scientists find themselves acting as intermediaries between software instead of focusing on science and innovation. As a result, highly advanced resources developed by some of the brightest minds in academia and industry are either not used or underutilized. The full potential of these resources remains locked away, as the cumbersome task of integrating diverse systems often falls beyond the scope of their primary research objectives.

This fragmentation in the toolbox of life sciences professionals means valuable time is diverted to resolve technical issues rather than to pursue the groundbreaking work for which they are trained. The consequence is a slower path to drug discovery and design, and an increased time to market for vital medications. In a domain where the race against time is all too real — particularly in the face of global health crises — the need for a streamlined, interoperable suite of tools is clear.

Integrative molecular design with SAMSON

To address this fragmentation challenge, OneAngstrom has been developing SAMSON, a platform for integrative molecular design. Thanks to SAMSON’s open architecture, pharmaceutical companies can rapidly integrate and develop tools that leverage both public and proprietary data – and combine them all into a unified environment. Indeed, the platform not only facilitates the integration of varied software and data, but also makes them compatible, allowing data to flow freely between tools and functionalities to complement each other. Furthermore, SAMSON AI, the platform’s embedded assistant powered by GPT-4, further simplifies the user experience by helping modelers access tools and data, making advanced molecular design more accessible than ever before. With SAMSON, the focus shifts back to what matters most in pharmaceutical development: discovery, design, and the acceleration of bringing life-saving drugs to those in need.

SAMSON makes advanced molecular design more accessible than ever before

Integrating NVIDIA BioNeMo Services

In a major step to further support pharmaceutical companies and life science researchers, OneAngstrom has integrated NVIDIA BioNeMo services into SAMSON. In just a few clicks, modelers can now access NVIDIA cutting-edge services for protein structure prediction, docking, and more, directly within SAMSON. What sets this integration apart is again the combinatorial nature of SAMSON: NVIDIA BioNeMo services can be effortlessly combined with all other extensions available in SAMSON for preparation, simulation, analysis, and beyond, resulting in streamlined, state-of-the-art workflows for scientists.

Empowering drug discovery

Our collaboration with NVIDIA marks a pivotal moment in our journey to make SAMSON the most comprehensive and user-friendly platform for molecular design. We are excited about the possibilities this partnership unlocks and look forward to seeing the innovative ways in which researchers and scientists leverage these new capabilities to advance their work.

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