Equivariant 3D-Conditional Diffusion Model for De Novo Drug Design

De novo drug design speeds up drug discovery, mitigating its time and cost burdens with advanced computational methods. Previous work either insufficiently utilized the 3D geometric structure of the target proteins, or generated ligands in an order that was inconsistent with real physics. Here we pr...

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Veröffentlicht in:	IEEE journal of biomedical and health informatics Jg. 29; H. 3; S. 1805 - 1816
Hauptverfasser:	Zheng, Jia, Yi, Hai-Cheng, You, Zhu-Hong
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	United States IEEE 01.03.2025
Schlagworte:	artificial intelligence Atoms Bioinformatics Chemicals Computational Biology - methods Diffusion models Drug Design Drug discovery Drugs equivariant diffusion model fragment-based drug design Graph neural networks Humans Ligands Models, Molecular molecular generation Neural Networks, Computer Point cloud compression Proteins Proteins - chemistry Proteins - metabolism Three-dimensional displays
ISSN:	2168-2194, 2168-2208, 2168-2208
Online-Zugang:	Volltext
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