Free energy perturbation (FEP)-guided scaffold hopping

Scaffold hopping refers to computer-aided screening for active compounds with different structures against the same receptor to enrich privileged scaffolds, which is a topic of high interest in organic and medicinal chemistry. However, most approaches cannot efficiently predict the potency level of...

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Detalles Bibliográficos
Autores principales: Wu, Deyan, Zheng, Xuehua, Liu, Runduo, Li, Zhe, Jiang, Zan, Zhou, Qian, Huang, Yue, Wu, Xu-Nian, Zhang, Chen, Huang, Yi-You, Luo, Hai-Bin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2022
Materias:
Original Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9072250/
https://www.ncbi.nlm.nih.gov/pubmed/35530128
http://dx.doi.org/10.1016/j.apsb.2021.09.027

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9072250/
https://www.ncbi.nlm.nih.gov/pubmed/35530128
http://dx.doi.org/10.1016/j.apsb.2021.09.027

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