AI Small Molecule Drug Discovery Center

Pioneering next-generation drug discovery by integrating AI with traditional methods.

At the AI Small Molecule Drug Discovery Center, we are integrating artificial intelligence (AI) with traditional drug discovery methods to identify and design new small molecule therapeutics and develop next-generation drugs for complex diseases. AI has the capacity to greatly expedite and improve drug discovery. It enables us to quickly navigate a vast chemical landscape, including natural products, to identify promising medicines. At the Icahn School of Medicine at Mount Sinai, we are poised to make good use of AI, building on our institutional expertise in machine learning, chemical biology, biomedical data science, and human disease.

The specific goals for the Center are threefold. We are developing algorithms and other computational tools to advance small molecule drug design and chemical space exploration. To do this, we are collaborating with key Mount Sinai centers such as Mount Sinai Innovation Partners, the Mount Sinai Center for Therapeutics Discovery and the Marie-Josée and Henry R. Kravis Drug Discovery Institute, to build an active compounds database for algorithm development. In addition, we are preparing the next generation of medical AI researchers by continuously promoting AI drug discovery initiatives such as hackathons, summer research programs, and an AI drug discovery seminar series. While the Center will work on a wide variety of disease states, we are initially focusing on cancer, neurological diseases, and metabolic disorders.