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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Vydáno v:	IEEE journal of biomedical and health informatics Ročník 29; číslo 3; s. 1805 - 1816
Hlavní autoři:	Zheng, Jia, Yi, Hai-Cheng, You, Zhu-Hong
Médium:	Journal Article
Jazyk:	angličtina
Vydáno:	United States IEEE 01.03.2025
Témata:	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
On-line přístup:	Získat plný text
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