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Screening of natural drug molecules against Fusarium oxysporum of ginseng root rot based on machine learning
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Gui-ping ZHAO1, 2, Ruo-qi YANG3, Jie LI1, Ying-ying CHEN1, 2, Da-de YU1, *, Xi-wen LI1, *
Acta Pharmaceutica Sinica | 2023, 58(6) : 1713 - 1721
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Acta Pharmaceutica Sinica | 2023, 58(6): 1713-1721
• Original Articles •
Screening of natural drug molecules against Fusarium oxysporum of ginseng root rot based on machine learning
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Gui-ping ZHAO1, 2, Ruo-qi YANG3, Jie LI1, Ying-ying CHEN1, 2, Da-de YU1, *, Xi-wen LI1, *
Affiliations
  • 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
Published: 2023-06-12 doi: 10.16438/j.0513-4870.2022-1404
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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.

Fusarium oxysporum  /  natural drug molecule  /  random forest  /  support vector machine  /  artificial neural network  /  ginseng
Gui-ping ZHAO, Ruo-qi YANG, Jie LI, Ying-ying CHEN, Da-de YU, Xi-wen LI. Screening of natural drug molecules against Fusarium oxysporum of ginseng root rot based on machine learning[J]. Acta Pharmaceutica Sinica, 2023 , 58 (6) : 1713 -1721 . DOI: 10.16438/j.0513-4870.2022-1404
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Article Info
doi: 10.16438/j.0513-4870.2022-1404
  • Receive Date：2022-12-22
  • Online Date：2025-11-21
  • Published：2023-06-12
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History
  • Received：2022-12-22
  • Revised：2023-01-24
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Affiliations
    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
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表12种不同金属材料的力学参数
科
Family		 属数
Number of
genus		 种数
Number of
species		 占总种数比例
Percentage of
total species (%)		 属
Genus		 种数
Number of
species		 占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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