虚拟筛选
酶
计算机科学
下调和上调
药物发现
计算生物学
酶抑制
癌症研究
药理学
化学
医学
生物化学
生物
基因
作者
Agnese Chiara Pippione,Chiara Vigato,Cristina Tucciarello,Samrina Hussain,Edoardo Salladini,Ha H. Truong,Niel M. Henriksen,Gaia Vanzetti,G Giordano,Daniele Zonari,Osman Mirza,Karla Frydenvang,Ymera Pignochino,Simonetta Oliaro‐Bosso,Donatella Boschi,Marco L. Lolli
标识
DOI：10.1021/acsmedchemlett.4c00150
摘要
AKR1C3 is an upregulated enzyme in prostate and other cancers; in addition to regulating hormone synthesis, this enzyme is thought to play a role in the aggressiveness of tumors and in the defense against drugs. We here used an unbiased method to discover new potent AKR1C3 inhibitors: through an AI-based virtual drug screen, compound
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