Docking-based generative approaches in the search for new drug candidates

Despite the popularity of virtual screening (VS) of existing compound libraries, the search for new potential drug candidates also takes advantages 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 (SBDD). 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 (CADD). In addition, we discuss the most promising directions for the further development of generative protocols coupled with docking. Teaser: Generative models applied in drug design allow for the simultaneous optimization of certain compound properties. Here, we summarize the most promising generative approaches coupled with docking, which is supposed to increase activity potency of generated compounds.