QM Scoring Function and its Application to TOPI Inhibitors

摘要

Because of the dramatic increase in the number of therapeutic target molecules and the need to study their 3D structures, computational screening methods have gained crucial importance for the hit identification of drug discovery. However, one of the obstacles in virtual screening (VS) is the low correlation between the biological activities and the docking scores. Although VS techniques continue to be developed and improved with respect to the search methods and score functions, most current empirical scores such as Ludi and PLP are still ineffective for describing electron transfer phenomena such as cation-π interactions. Consequently, quantum mechanical(QM) methods have been applied to protein-ligand complex. However, due to thensizes of systems and amount of computational resources needed, applying QM method to biological systems is still limited.