Physicochemical simulations and AI for interrogating biology at the atomistic scale.
Develop safe, effective drugs faster.
The BiosimAI toolkit enables scientists to interrogate biology from individual atoms to whole cells using biological simulations, biophysics, and machine learning. With our toolkit, scientists can develop safe, effective drugs faster.
Our toolkit includes:
The toolkit is available through Jupyter notebooks in BiosimAI software blueprints on the Deep Origin cloud platform.
Docking places candidate molecules within a protein's binding pocket and estimates their binding affinities. By integrating physics and AI, our algorithms offer state-of-the-art accuracy and speed.
Molecular Dynamics (MD) simulations enable the study of multi-protein complexes, the discovery of hidden binding sites, and precise estimation of binding affinities between compounds and proteins.
Our tools combine physics simulation and AI, enabling:
ENTERPRISE AND PROFESSIONAL SERVICES
With our docking, ADMET, and molecular dynamics, we can help you identify lead compounds by cost-effectively screening billions of molecules. Contact us to learn more.