Research Initiation Award: Exploring Class A G-Protein Coupled Receptors (GPCRs)-Ligand Interaction through Machine Learning Approaches

HBCU-UP’s Research Initiation Awards provide support for STEM faculty to pursue research activities to further their research capabilities and effectiveness and help enhance research and teaching at HBCUs. This award to Bowie State University has the potential to identify new drugs using machine learning (ML) methods and provide interdisciplinary training to students. The project focuses on identifying bonding ligands for Class A G protein-coupled receptors (GPCRs), which are the targets for 40-50% of all pharmaceuticals. The project aims to make significant contributions to drug discovery and provide training in emerging fields for HBCU undergraduate students. This project seeks to develop new molecular models and a machine learning approach pipeline for rapidly and accurately building 3D structural models of individual inhibitor/GPCR complexes without experimental structures. ML tools will be used to extract binding features from all complexes and deep learning models will be generated using GPCR protein-ligand complexes to identify novel molecules that target Class A GPCRs. The project has the potential to develop valuable tools for optimizing the potency and selectivity of new drugs at lower costs and higher efficiency. The project will build new opportunities for students in interdisciplinary science using ML techniques and contribute to developing a more diverse workforce. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.