Screening of natural drug molecules against Fusarium oxysporum of ginseng root rot based on machine learning
10.16438/j.0513-4870.2022-1404
- VernacularTitle:基于机器学习筛选抗人参根腐病尖孢镰刀菌的天然药物分子
- Author:
Gui-ping ZHAO
1
,
2
;
Ruo-qi YANG
3
;
Jie LI
1
;
Ying-ying CHEN
1
,
2
;
Da-de YU
1
;
Xi-wen LI
1
Author Information
1. Institute of Chinese Materia Medica, China Academy of Chinese Medical Sciences, Beijing 100700, China
2. College of Traditional Chinese Medicine, Yunnan University of Chinese Medicine, Kunming 650500, China
3. School of Pharmacy, Shandong University of Traditional Chinese Medicine, Jinan 250355, China
- Publication Type:Research Article
- Keywords:
italic>Fusarium oxysporum;
natural drug molecule;
random forest;
support vector machine;
artificial neural network;
ginseng
- From:
Acta Pharmaceutica Sinica
2023;58(6):1713-1721
- CountryChina
- Language:Chinese
-
Abstract:
italic>Fusarium oxysporum widely exists in farmland soil and is one of the main pathogenic fungi of root rot, which seriously affects the growth and development of plants and often causes serious losses of cash crops. In order to screen out natural compounds that inhibit the activity of Fusarium oxysporum more economically and efficiently, random forest, support vector machine and artificial neural network based on machine learning algorithms were constructed using the information of known inhibitory compounds in ChEMBL database in this study. And the antibacterial activity of the screened drugs was verified thereafter. The results showed that the prediction accuracy of the three models reached 77.58%, 83.03% and 81.21%, respectively. Based on the inhibition experiment, the best inhibition effect (MIC = 0.312 5 mg·mL-1) of ononin was verified. The virtual screening method proposed in this study provides ideas for the development and creation of new pesticides derived from natural products, and the screened ononin is expected to be a potential lead compound for the development of novel inhibitors of Fusarium oxysporum.
