DiffBP: generative diffusion of 3D molecules for target protein binding

Generating molecules that bind to specific proteins is an important but challenging task in drug discovery. Most previous works typically generate atoms autoregressively, with element types and 3D coordinates of atoms generated one by one. However, in real-world molecular systems, interactions among...

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Veröffentlicht in:	Chemical science (Cambridge) 2024-12
Hauptverfasser:	Lin, Haitao, Huang, Yufei, Zhang, Odin, Ma, Siqi, Liu, Meng, Li, Xuanjing, Wu, Lirong, Wang, Jishui, Hou, Tingjun, Li, Stan Z
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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