AutoQSAR: an automated machine learning tool for best-practice quantitative structure–activity relationship modeling

2016 ◽  
Vol 8 (15) ◽  
pp. 1825-1839 ◽  
Author(s):  
Steven L Dixon ◽  
Jianxin Duan ◽  
Ethan Smith ◽  
Christopher D Von Bargen ◽  
Woody Sherman ◽  
...  
Keyword(s):  
Machine Learning ◽  
Best Practice ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Learning Tool ◽  
Structure Activity ◽  
Automated Machine Learning ◽  
Machine Learning Tool

Prediction of Lipophilicity of some Quinolone Derivatives by using Quantitative Structure- Activity Relationship

2019 ◽  
Vol 16 ◽  
Author(s):  
Meysam Shirmohammadi ◽  
Zakiyeh Bayat ◽  
Esmat Mohammadinasab
Keyword(s):  
Partition Coefficient ◽  
Principal Component ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Selection Methods ◽  
Qsar Study ◽  
Structure Activity ◽  
Descriptor Selection

: Quantitative structure activity relationship (QSAR) was used to study the partition coefficient of some quinolones and their derivatives. These molecules are broad-spectrum antibiotic pharmaceutics. First, data were divided into two categories of train and test (validation) sets using random selection method. Second, three approaches including stepwise selection (STS) (forward), genetic algorithm (GA), and simulated annealing (SA) were used to select the descriptors, with the aim of examining the effect feature selection methods. To find the relation between descriptors and partition coefficient, multiple linear regression (MLR), principal component regression (PCR) and partial least squares (PLS) were used. QSAR study showed that the both regression and descriptor selection methods have vital role in the results. Different statistical metrics showed that the MLR-SA approach with (r2=0.96, q2=0.91, pred_r2=0.95) gives the best outcome. The proposed expression by MLR-SA approach can be used in the better design of novel quinolones and their derivatives.

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