De Novo Molecular Design with Chemical Language Models

Grisoni, F., Schneider, G.
Artificial Intelligence in Drug Design (2022).
Drug Design Published: (Jan/2022)

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 …