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

Published 22 Nov 2023 in q-bio.BM, cs.AI, and cs.LG | (2312.13944v1)

Abstract: 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.

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