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

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

URL: http://arxiv.org/abs/2312.13944v1
Date: Wed, 22 Nov 2023 11:37:09 GMT
Title: Docking-based generative approaches in the search for new drug candidates
Authors: Tomasz Danel, Jan {\L}\k{e}ski, Sabina Podlewska, Igor T. Podolak
Abstract summary: We propose a new taxonomy for docking-based generative models. We discuss the most promising directions for further development of generative protocols coupled with docking.
Score: 2.407154340925365
License: http://creativecommons.org/licenses/by-nc-nd/4.0/
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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