Docking-based generative approaches in the search for new drug
  candidates
Tomasz Danel Jan Łęski Sabina Podlewska Igor T. Podolak
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.