De novo generation of dual-target compounds using artificial intelligence

De novo generation of dual-target compounds using artificial intelligence

Summary: Drugs that interact with multiple therapeutic targets are potential high-value products in polypharmacology-based drug discovery, but the rational design remains a formidable challenge. Here, we present artificial intelligence (AI)-based methods to design the chemical structures of compound...

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Bibliographic Details
Main Authors: Kasumi Yasuda, Francois Berenger, Kazuma Amaike, Ayaka Ueda, Tomoya Nakagomi, Genki Hamasaki, Chen Li, Noriko Yuyama Otani, Kazuma Kaitoh, Koji Tsuda, Kenichiro Itami, Yoshihiro Yamanishi
Format: Article
Language:English
Published: Elsevier 2025-01-01
Series:iScience
Subjects:
Natural sciences
Biological sciences
Bioinformatics
Pharmacoinformatics
Online Access:http://www.sciencedirect.com/science/article/pii/S2589004224027536
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