Original title: Docking-based generative approaches in the search for new drug candidates
Authors: Tomasz Danel, Jan Łęski, Sabina Podlewska, Igor T. Podolak
In this article, the authors discuss the use of generative protocols in the search for new potential drug candidates. While virtual screening of existing compound libraries is popular, generative protocols involve using algorithms to suggest new compounds. To enhance the effectiveness of generative approaches, they have recently been combined with molecular docking, which is a leading method in structure-based drug design.
The authors review the progress of docking-based generative models and propose a new taxonomy for these methods. They emphasize the importance of these models in computer-aided drug design and discuss the promising directions for their further development. By coupling generative protocols with docking, researchers can improve the activity potency of potential drug candidates and potentially accelerate the drug discovery process.
Original article: https://arxiv.org/abs/2312.13944