MF-SuP-pK(a): Multi-fidelity modeling with subgraph pooling mechanism for pK(a) prediction

Acid-base dissociation constant (pK(a)) is a key physicochemical parameter in chemical science, especially in organic synthesis and drug discovery. Current methodologies for pK(a) prediction still suffer from limited applicability domain and lack of chemical insight. Here we present MF-SuP-pK(a) (mu...

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Detalles Bibliográficos
Autores principales: Wu, Jialu, Wan, Yue, Wu, Zhenxing, Zhang, Shengyu, Cao, Dongsheng, Hsieh, Chang-Yu, Hou, Tingjun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2023
Materias:
Tools
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10326308/
https://www.ncbi.nlm.nih.gov/pubmed/37425064
http://dx.doi.org/10.1016/j.apsb.2022.11.010

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10326308/
https://www.ncbi.nlm.nih.gov/pubmed/37425064
http://dx.doi.org/10.1016/j.apsb.2022.11.010

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