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Retro Drug Design: From Target Properties to Molecular Structures

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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Bibliografiske detaljer
Udgivet i:bioRxiv
Main Authors: Wang, Yuhong, Michael, Sam, Huang, Ruili, Zhao, Jinghua, Recabo, Katlin, Bougie, Danielle, Shu, Qiang, Shinn, Paul, Sun, Hongmao
Format: Artigo
Sprog:Inglês
Udgivet: Cold Spring Harbor Laboratory 2021
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC8132216/
https://ncbi.nlm.nih.gov/pubmed/34013260
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1101/2021.05.11.442656
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