A pocket-based 3D molecule generative model fueled by experimental electron density

We report for the first time the use of experimental electron density (ED) as training data for the generation of drug-like three-dimensional molecules based on the structure of a target protein pocket. Similar to a structural biologist building molecules based on their ED, our model functions with...

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Detalles Bibliográficos
Autores principales: Wang, Lvwei, Bai, Rong, Shi, Xiaoxuan, Zhang, Wei, Cui, Yinuo, Wang, Xiaoman, Wang, Cheng, Chang, Haoyu, Zhang, Yingsheng, Zhou, Jielong, Peng, Wei, Zhou, Wenbiao, Huang, Bo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9448726/
https://www.ncbi.nlm.nih.gov/pubmed/36068257
http://dx.doi.org/10.1038/s41598-022-19363-6

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9448726/
https://www.ncbi.nlm.nih.gov/pubmed/36068257
http://dx.doi.org/10.1038/s41598-022-19363-6

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