Structure-aware dual-target drug design through collaborative learning of pharmacophore combination and molecular simulation

Dual-target drug design has gained significant attention in the treatment of complex diseases, such as cancers and autoimmune disorders. A widely employed design strategy is combining pharmacophores to leverage the knowledge of structure-activity relationships of both targets. Unfortunately, pharmac...

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Veröffentlicht in:	Chemical science (Cambridge) 2024-07, Vol.15 (27), p.1366-138
Hauptverfasser:	Chen, Sheng, Xie, Junjie, Ye, Renlong, Xu, David Daqiang, Yang, Yuedong
Format:	Artikel
Sprache:	eng
Schlagworte:	Autoimmune diseases Binding Chemistry Collaboration Error analysis Free energy Glycogens Kinases Molecular docking Molecular structure Receptors Retinoic acid
Online-Zugang:	Volltext
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