Application of Generative Autoencoder in De Novo Molecular Design

A major challenge in computational chemistry is the generation of novel molecular structures with desirable pharmacological and physiochemical properties. In this work, we investigate the potential use of autoencoder, a deep learning methodology, for de novo molecular design. Various generative auto...

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Vydané v:	Molecular informatics Ročník 37; číslo 1-2
Hlavní autori:	Blaschke, Thomas, Olivecrona, Marcus, Engkvist, Ola, Bajorath, Jürgen, Chen, Hongming
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	Germany Wiley Subscription Services, Inc 01.01.2018 John Wiley and Sons Inc
Predmet:	Autoencoder Chemical fingerprinting chemoinformatics Computational chemistry Computer applications de novo molecular design Deep Learning Dopamine Drug Design Energy management inverse QSAR Machine learning Pharmacology Physiochemistry Quantitative Structure-Activity Relationship chemoinformatics deep learning inverse QSAR Autoencoder de novo molecular design
ISSN:	1868-1743, 1868-1751, 1868-1751
On-line prístup:	Získať plný text
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