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...

Full description

Saved in:

Bibliographic Details
Published in:	Molecular informatics Vol. 37; no. 1-2
Main Authors:	Blaschke, Thomas, Olivecrona, Marcus, Engkvist, Ola, Bajorath, Jürgen, Chen, Hongming
Format:	Journal Article
Language:	English
Published:	Germany Wiley Subscription Services, Inc 01.01.2018 John Wiley and Sons Inc
Subjects:	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
Online Access:	Get full text
Tags:	Add Tag No Tags, Be the first to tag this record!

Be the first to leave a comment!