Tora3D: an autoregressive torsion angle prediction model for molecular 3D conformation generation

Three-dimensional (3D) conformations of a small molecule profoundly affect its binding to the target of interest, the resulting biological effects, and its disposition in living organisms, but it is challenging to accurately characterize the conformational ensemble experimentally. Here, we proposed...

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Detalles Bibliográficos
Autores principales: Zhang, Zimei, Wang, Gang, Li, Rui, Ni, Lin, Zhang, RunZe, Cheng, Kaiyang, Ren, Qun, Kong, Xiangtai, Ni, Shengkun, Tong, Xiaochu, Luo, Li, Wang, Dingyan, Lu, Xiaojie, Zheng, Mingyue, Li, Xutong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2023
Materias:
Research
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10245430/
https://www.ncbi.nlm.nih.gov/pubmed/37287071
http://dx.doi.org/10.1186/s13321-023-00726-8

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