Leveraging Artificial Intelligence in GPCR Activation Studies: Computational Prediction Methods as Key Drivers of...

G protein-coupled receptors (GPCRs) are key molecules involved in cellular signaling and are attractive targets for pharmacological intervention. This chapter is designed to explore the range of algorithms used to predict GPCRs' activation states, while also examining the pharmaceutical implications of these predictions. Our primary objective is to show how artificial intelligence (AI) is key in GPCR research to reveal the intricate dynamics of activation and inactivation processes, shedding light on the complex regulatory mechanisms of this vital protein family. We describe several computational strategies that leverage diverse structural data from the Protein Data Bank, molecular dynamic simulations, or ligand-based methods to predict the activation states of GPCRs. We demonstrate how the integration of AI into GPCR research not only enhances our understanding of their dynamic properties but also presents immense potential for driving pharmaceutical research and development, offering promising new avenues in the search for newer, better therapeutic agents.