MolEM: a unified generative framework for molecular graphs and sequential orders

Abstract Structure-based drug design aims to generate molecules that fill the cavity of the protein pocket with a high binding affinity. Many contemporary studies employ sequential generative models. Their standard training method is to sequentialize molecular graphs into ordered sequences and then...

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Bibliographic Details
Published in:	Briefings in bioinformatics Vol. 26; no. 2
Main Authors:	Zhang, Hanwen, Xiong, Deng, Liu, Xianggen, Lv, Jiancheng
Format:	Journal Article
Language:	English
Published:	England Oxford University Press 04.03.2025 Oxford Publishing Limited (England)
Subjects:	Affinity Algorithms Binding Drug Design Drug development Graphs Lower bounds Molecular docking Molecular Docking Simulation Problem Solving Protocol Proteins - chemistry Proteins - metabolism Software Training structure-based drug design sequential generative model molecular graph generation variational expectation-maximization sequential order
ISSN:	1467-5463, 1477-4054, 1477-4054
Online Access:	Get full text
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