Virtual screening method for polyphenol oxidase inhibitor

• Main Authors: CHEN YI, HU BINBIN, ZOU CONGMING, HU XIAODONG, LIU JUNJUN, SU JIA'EN, ZHAO GAOKUN, CHEN YANJIE, LI JUNYING, HUANG WEI, REN KE
• Format: Patent
• Language: Chinese; English
• Published: 26.03.2019
• Subjects: INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS; PHYSICS

The invention discloses a virtual screening method for a polyphenol oxidase inhibitor. Polyphenol oxidase is a main factor which can cause ash suspension of flue-cured tobaccos, and the ash suspensionoccurs in the fire-curing process can be remarkably reduced through inhibiting the activity of polyphenol oxidase. According to the method, the polyphenol oxidase inhibitor is screened through machine learning based on a support vector machine algorithm. Compared with traditional methods of high throughput screening and the like based on pharmacological activity experiments, the virtual screeningmethod has the advantages that the screening process of the inhibitor is simulated on a computer, the possible activity of a compound is predicted, and a potential inhibitor for screening polyphenoloxidase is screened; and the virtual screening method has the characteristics of low cost and high speed and efficiency. 本发明公开了种多酚氧化酶抑制剂的虚拟筛选方法。多酚氧化酶是造成烤烟挂灰的主要因素，抑制多酚氧化酶的活性可显著降低烤烟过程中出现的挂灰情况。本发明采用基于支持向量机算法的机器学习，对多酚氧化酶的抑制剂进行虚拟筛选。