Convolutional Neural Network-based Virtual Screening

Abstract

Virtual screening is an important means for lead compound discovery. The scoring function is the key to selecting hit compounds. Many scoring functions are currently available; however, there are no all-purpose scoring functions because different scoring functions tend to have conflicting results. Recently, neural networks, especially convolutional neural networks, have constantly been penetrating drug design and most CNN-based virtual screening methods are superior to traditional docking methods, such as Dock and AutoDock. CNNbased virtual screening is expected to improve the previous model of overreliance on computational chemical screening. Utilizing the powerful learning ability of neural networks provides us with a new method for evaluating compounds. We review the latest progress of CNN-based virtual screening and propose prospects.

Keywords: AutoDock; CNN-based virtual screening; Deep learning; Dock; chemical screening; scoring function.