De Novo Molecular Design with Chemical Language Models.
Grisoni F, Schneider G.
Methods in molecular biology (Clifton, N.J.). 2022; 2390(): 207-232

Abstract

Artificial intelligence (AI) offers new possibilities for hit and lead finding in medicinal chemistry. Several instances of AI have been used for prospective de novo drug design. Among these, chemical language models have been shown to perform well in various experimental scenarios. In this study, we provide a hands-on introduction to chemical language modeling. A technique based on recurrent neural networks is discussed in detail, together with a step-by-step guide to applying this AI method for focused compound library design. The program code is freely available at URL: github.com/ETHmodlab/de_novo_design_RNN . CI - (c) 2022. The Author(s), under exclusive license to Springer Science+Business Media, LLC, part of Springer Nature.



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