结合区口袋的体积影响AutoDock Vina虚拟筛选的准确性

Virtual screening, based on the molecular docking technology, is an efficient computational biological method to discover new inhibitors to target proteins from large database of small compounds. Program AutoDock Vina has seen wide applications due to its accuracy, speed and availability. To explore the impact of the pocket size on the accuracy of virtual screening, this work carried virtual screening on a set oThe pocket size relates to the accuracy of virtual screening of AutoDock Vinaf protein target with various pocket sizes by using AutoDock Vina. Result shows negative correlation between the pocket size and accuracy. This result could provide useful information for the virtual screening application.