期刊
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
卷 67, 期 7, 页码 1823-1830出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jafc.8b06596
关键词
fungicide-likeness; qualitative analysis; quantitative analysis; physicochemical properties; database
资金
- National Key RD Program [2016YFD0200502-4]
- National Natural Science Foundation of China [21772059, 91853127]
- Foundation for the Author of National Excellent Doctoral Dissertation of the People's Republic of China [201472]
The increasing prevalence of fungal diseases, continual development of resistance, and stringent environmental regulations have revealed an urgent need to develop more selective, safer, resistance-breaking, and cost-effective fungicides. However, most new fungicidal lead compounds fail in their late stages of development as a result of poor solubility or permeability, meaning that they have suboptimal physicochemical properties. Hence, the exploration of advanced technologies for compound fungicide-likeness assessment might overcome these obstacles and bring more chemical entities to market. FungiPAD (http://chemyang.ccnu.edu.cn/ccb/database/FungiPAD/) is a free platform employed to predict physicochemical properties, bioavailability, and fungicide-likeness swiftly and powerfully using comprehensive approaches, such as physicochemical radars and qualitative and quantitative analyses. This platform contains data for over 16 000 physicochemical descriptors and the results of 2200 qualitative and 1100 quantitative analyses of marketed fungicides and provides comprehensive fungicide-likeness analysis for different compounds. The user-friendly interface facilitates interpretation and manipulation by non-computational scientists in support of fungicide discovery.
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