Quantitative structure–activity relationship correlation between molecular structure and the Rayleigh enantiomeric enrichment factor

2015 ◽  
Vol 17 (8) ◽  
pp. 1370-1376 ◽  
Author(s):  
S. Jammer ◽  
D. Rizkov ◽  
F. Gelman ◽  
O. Lev
Keyword(s):  
Molecular Structure ◽  
Enrichment Factor ◽  
Homologous Series ◽  
Quantitative Structure Activity Relationship ◽  
Activity Relationship ◽  
Enantioselective Hydrolysis ◽  
Quantitative Structure ◽  
Enantiomeric Enrichment ◽  
Molecular Features ◽  
Structure Activity

The enantiomeric enrichment caused by enzymatic enantioselective hydrolysis is studied for a homologous series, revealing a correlation between substrate molecular features and the Rayleigh enantiomeric enrichment factor,εER.

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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