Interface-aware molecular generative framework for protein–protein interaction modulators

Interface-aware molecular generative framework for protein–protein interaction modulators

Abstract Protein–protein interactions (PPIs) play a crucial role in numerous biochemical and biological processes. Although several structure-based molecular generative models have been developed, PPI interfaces and compounds targeting PPIs exhibit distinct physicochemical properties compared to tra...

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Bibliographic Details
Main Authors: Jianmin Wang, Jiashun Mao, Chunyan Li, Hongxin Xiang, Xun Wang, Shuang Wang, Zixu Wang, Yangyang Chen, Yuquan Li, Kyoung Tai No, Tao Song, Xiangxiang Zeng
Format: Article
Language:English
Published: BMC 2024-12-01
Series:Journal of Cheminformatics
Subjects:
Protein–protein interaction modulators
Molecular generative model
Geometric deep learning
GAT
Conditional WGAN
Online Access:https://doi.org/10.1186/s13321-024-00930-0
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https://doi.org/10.1186/s13321-024-00930-0

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