Journal of Computer Aided Chemistry
Online ISSN : 1345-8647
ISSN-L : 1345-8647
[Special Issue for Honor Award dedicating to Prof Kimito Funatsu]Molecular Design With Long Short-Term Memory Networks
Francesca GrisoniGisbert Schneider
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2019 Volume 20 Pages 35-42


Computer-assisted de novo drug design has been a central research topic in the field of chemoinformatics for approximately 30 years. Professor Kimito Funatsu’s research has been a formative component in these developments. His seminal work has contributed inverse quantitative-structure-activity relationship (QSAR) models for small molecule and peptide design. This article highlights a class of recurrent neural networks, so-called long short-term memory (LSTM) networks for generative molecular design, which further the conceptual approach of inverse QSAR. We review the LSTM method for molecular design along with selected practical applications.

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© 2019 The Chemical Society of Japan
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