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FungiPAD: A Free Web Tool for Compound Property Evaluation and Fungicide-Likeness Analysis

Author:
Wang, Meng-yao, Wang, Fan, Hao, Ge-Fei, Yang, Guang-Fu
Source:
Journal of agricultural and food chemistry 2019 v.67 no.7 pp. 1823-1830
ISSN:
1520-5118
Subject:
bioavailability, cost effectiveness, environmental law, fungi, fungicides, markets, permeability, quantitative analysis, solubility, user interface, world wide web
Abstract:
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.
Agid:
6312790