SDEGen: learning to evolve molecular conformations from thermodynamic noise for conformation generation

Generation of representative conformations for small molecules is a fundamental task in cheminformatics and computer-aided drug discovery, but capturing the complex distribution of conformations that contains multiple low energy minima is still a great challenge. Deep generative modeling, aiming to...

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Detalles Bibliográficos
Autores principales: Zhang, Haotian, Li, Shengming, Zhang, Jintu, Wang, Zhe, Wang, Jike, Jiang, Dejun, Bian, Zhiwen, Zhang, Yixue, Deng, Yafeng, Song, Jianfei, Kang, Yu, Hou, Tingjun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9906649/
https://www.ncbi.nlm.nih.gov/pubmed/36794194
http://dx.doi.org/10.1039/d2sc04429c

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9906649/
https://www.ncbi.nlm.nih.gov/pubmed/36794194
http://dx.doi.org/10.1039/d2sc04429c

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