Molecular AI Team at Moffitt

Welcome to the Molecular AI Team in Moffitt’s Machine Learning Department. We develop and apply artificial intelligence, machine learning, computational chemistry, and molecular modeling to understand cancer biology and accelerate therapeutic discovery.

Our research integrates molecular and multi-scale information, including epigenetic regulation, DNA structure, histone modifications, protein interaction networks, mutational landscapes, and molecular dynamics, to investigate mechanisms underlying cancer development, phenotypic progression, and variability in treatment response. We use these insights to develop computational approaches that can support biomarker discovery, diagnosis, therapeutic stratification, and clinical decision-making.

A major focus of our group is AI-enabled drug discovery and molecular design. We develop integrated computational platforms that combine structure-based virtual screening, molecular simulations, physics- and quantum-informed modeling, explainable machine learning, pharmacophore modeling, and generative AI to discover, prioritize, and optimize therapeutic candidates.