Distribution of Bound Conformations in Conformational Ensembles for X-ray Ligands Predicted by the ANI-2X Machine Learning Potential

[Image: see text] In this study, we systematically studied the energy distribution of bioactive conformations of small molecular ligands in their conformational ensembles using ANI-2X, a machine learning potential, in conjunction with one of our recently developed geometry optimization algorithms, k...

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Detalles Bibliográficos
Autores principales: Han, Fengyang, Hao, Dongxiao, He, Xibing, Wang, Luxuan, Niu, Taoyu, Wang, Junmei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10647024/
https://www.ncbi.nlm.nih.gov/pubmed/37899502
http://dx.doi.org/10.1021/acs.jcim.3c01350

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10647024/
https://www.ncbi.nlm.nih.gov/pubmed/37899502
http://dx.doi.org/10.1021/acs.jcim.3c01350

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