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Letters in Organic Chemistry

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ISSN (Print): 1570-1786
ISSN (Online): 1875-6255

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Research Article

Quantitative Structure-activity Relationship of Acetylcholinesterase Inhibitors based on mRMR Combined with Support Vector Regression

Author(s): Jiaxiang Wu, Guozhao Mai, Bowen Deng, Jeong Younseo, Dongsu Du*, Fuxue Chen* and Qiaorong Ma*

Volume 16, Issue 4, 2019

Page: [311 - 316] Pages: 6

DOI: 10.2174/1570178615666181008125341

Price: $65

Abstract

In this work, support vector regression (SVR), an effective machine learning method, proposed by Vapnik was applied to establish QSAR model for a series of AchEI. Fourteen descriptors were selected for constructing the SVR mode by using mRMR-Forward feature selection method. The parameters (ε, C) were adjusted by leave-one-out cross validation (LOOCV) method which was used to judge the predictive power of different models. After optimization, one optimal SVR-QSAR model was attained, and the mean relative errors (MRE) of LOOCV by using SVR is 1.72%. As a result, LogP negatively affected the activity, Refractivity and Water Accessible Surface Area positively affected the activity.

Keywords: AD, AChEI, QSAR, SVM, mRMR, molecule descriptors.

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