Deep Learning Applied to Ligand-Based De Novo Drug Design.

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Abstract

In the latest years, the application of deep generative models to suggest virtual compounds is becoming a new and powerful tool in drug discovery projects. The idea behind this review is to offer an updated view on de novo design approaches based on artificial intelligent (AI) algorithms, with a particular focus on ligand-based methods. We start this review by reporting a brief overview of the most relevant de novo design approaches developed before the use of AI techniques. We then describe the nowadays most common neural network architectures employed in ligand-based de novo design, together with an up-to-date list of more than 100 deep generative models found in the literature (2017-2020). In order to show how deep generative approaches are applied into drug discovery context, we report all the now available studies in which generated compounds have been synthetized and their biological activity tested. Finally, we discuss what we envisage as beneficial future directions for further application of deep generative models in de novo drug design.© 2022. The Author(s), under exclusive license to Springer Science+Business Media, LLC, part of Springer Nature.