Computational methods in medicinal chemistry facilitate drug discovery and design. In particular, machine learning methodologies have recently gained increasing attention. This chapter provides a structured overview of the current state of computational chemistry and its applications for the interrogation of the endocannabinoid system (ECS), highlighting methods in structure-based drug design, virtual screening, ligand-based quantitative structure-activity relationship (QSAR) modeling, and de novo molecular design. We emphasize emerging methods in machine learning and anticipate a forecast of future opportunities of computational medicinal chemistry for the ECS.
Keywords: Computational Chemistry; De Novo Drug Design; Endocannabinoid System; Machine Learning; QSAR; Structure-Based Drug Design; Virtual Screening.
© 2023. The Author(s), under exclusive license to Springer Science+Business Media, LLC, part of Springer Nature.