Structure based Virtual Screening: Challenges and Future Directions in Scoring Functions

Abstract

Virtual screening and molecular docking play crucial roles in computer aided drug design. The reliability of these methods relies on the precision of the search algorithms and scoring functions employed. Search algorithms are responsible for identifying the most appropriate ligand and protein conformations, while scoring functions determine the binding mode, site, and affinity of the ligand, enabling the identification of potential drug leads. Despite extensive research, accurately and rapidly predicting ligand protein interactions remains a challenge. Therefore, this review examines the fundamental aspects of libraries, search algorithms, and scoring functions employed in virtual screening and molecular docking. Additionally, it discusses the challenges encountered and explores potential future research directions in this field.