天津科技大学学报2018，Vol.33Issue(2)：32-37,6.DOI:10.13364/j.issn.1672-6510.20160377
基于范数指数构效关系预测单端孢霉烯真菌毒素毒性
Structure-activity Relationship for Predicting the Toxicity of Trichothecene Mycotoxins Based on Norm Indexes
摘要
Abstract
Based on the norm indexes descriptor proposed earlier in this project,a model for predicting the toxicity of 35 trichothecene mycotoxins was developed.The model was validated by leave-one-out validation and Y-randomization test with satisfactory results (R2 of 0.944 2,Q2 of 0.878 9),which further demonstrated that this model is reliable and stable.Besides,the applicability domain of this model was validated by using the leverage approach and the results suggested a potentially large scale of further utilization.The statistical values and validation test results demonstrated that our proposed norm indexes-based model could be successfully applied to predicting the toxicity of trichothecene mycotoxins.关键词
单端孢霉烯真菌毒素/毒性/范数指数/定量构效关系/留一交叉验证/应用域Key words
trichothecene mycotoxins/toxicity/norm indexes/quantitative structure-activity relationship/leave-one-out validation/applicability domain分类
生物科学引用本文复制引用
刘英,尹京晨,计惠芬,贾青竹..基于范数指数构效关系预测单端孢霉烯真菌毒素毒性[J].天津科技大学学报,2018,33(2):32-37,6.基金项目
国家自然科学基金资助项目(21306137,21676203) （21306137,21676203）
