Pocket2Drug: An Encoder-Decoder Deep Neural Network for the Target-Based Drug Design

Computational modeling is an essential component of modern drug discovery. One of its most important applications is to select promising drug candidates for pharmacologically relevant target proteins. Because of continuing advances in structural biology, putative binding sites for small organic mole...

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Bibliographic Details

Published in:	Frontiers in pharmacology Vol. 13; p. 837715
Main Authors:	Shi, Wentao, Singha, Manali, Srivastava, Gopal, Pu, Limeng, Ramanujam, J., Brylinski, Michal
Format:	Journal Article
Language:	English
Published:	Switzerland Frontiers Media S.A 11.03.2022
Subjects:	deep learning drug discovery and development graph neural network in silico drug design ligand binding sites Pharmacology recurrent neural network deep learning recurrent neural network drug discovery and development generative model graph neural network in silico drug design machine learning ligand binding sites
ISSN:	1663-9812, 1663-9812
Online Access:	Get full text
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