Retro Drug Design: From Target Properties to Molecular Structures

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To generate drug molecules of desired properties with computational methods is the holy grail in pharmaceutical research. Here we describe an AI strategy, retro drug design, or RDD, to generate novel small molecule drugs from scratch to meet predefined requirements, including but not limited to biol...

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Detalles Bibliográficos
Autores principales: Wang, Yuhong, Michael, Sam, Huang, Ruili, Zhao, Jinghua, Recabo, Katlin, Bougie, Danielle, Shu, Qiang, Shinn, Paul, Sun, Hongmao
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Cold Spring Harbor Laboratory 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8132216/
https://www.ncbi.nlm.nih.gov/pubmed/34013260
http://dx.doi.org/10.1101/2021.05.11.442656
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