Docking-based generative approaches in the search for new drug candidates
This is an incremental review that organizes and synthesizes existing methods to guide researchers in drug discovery.
The paper reviews docking-based generative models for drug discovery, proposing a new taxonomy and discussing their importance and future directions in computer-aided drug design.
Despite the great popularity of virtual screening of existing compound libraries, the search for new potential drug candidates also takes advantage of generative protocols, where new compound suggestions are enumerated using various algorithms. To increase the activity potency of generative approaches, they have recently been coupled with molecular docking, a leading methodology of structure-based drug design. In this review, we summarize progress since docking-based generative models emerged. We propose a new taxonomy for these methods and discuss their importance for the field of computer-aided drug design. In addition, we discuss the most promising directions for further development of generative protocols coupled with docking.