FraHMT: A Fragment-Oriented Heterogeneous Graph Molecular Generation Model for Target Proteins

The molecular generation task stands as a pivotal step in the domains of computational chemistry and drug discovery, aiming to computationally generate molecular structures for specific properties. In contrast to previous models that focused primarily on SMILES strings or molecular graphs, our model...

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Veröffentlicht in:	Journal of chemical information and modeling 2024-05, Vol.64 (9), p.3718-3732
Hauptverfasser:	Wang, Shuang, Liang, Dingming, Wang, Jianmin, Dong, Kaiyu, Zhang, Yunjing, Liang, Huicong, Xu, Ximing, Song, Tao
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical reactions Computational chemistry Graph representations Graphical representations Machine Learning and Deep Learning Molecular structure Proteins Vector spaces
Online-Zugang:	Volltext
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