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Stochastic-based descriptors studying peptides biological properties: modeling the bitter tasting threshold of dipeptides.

Abstract：

:MARCH-INSIDE methodology was applied to the prediction of the bitter tasting threshold of 48 dipeptides by means of pattern recognition techniques, in this case linear discriminant analysis (LDA), and regression methods. The LDA models yielded a percentage of good classification higher than 80% with the two main families of descriptor generated by this methodology (95.8% for self return probability and 83.3% using electronic delocalization entropy). The regression models can explain more than 80% of the experimental variance of the independent variable. Two regression models were obtained with R(2) values of 0.82 and 0.88 for the whole data and the data without two outliers, respectively; having a standard deviation of 0.27 and 0.23. The predictive power of the obtained equations was assessed by the Leave-One-Out cross validation procedures, giving the same percentages of good classification as in the training set, in the LDA models, and yielding values of q(2) of 0.78 and 0.86 in the regression model, respectively. The validation of this methodology was also carried out by comparison with previous reports modeling this data with other well-known methodologies, even 3-D molecular descriptors.

journal_name

Bioorg Med Chem

journal_title

Bioorganic & medicinal chemistry

authors

Ramos de Armas R,González Díaz H,Molina R,Pérez González M,Uriarte E

doi

10.1016/j.bmc.2004.07.017

subject

Has Abstract

pub_date

2004-09-15 00:00:00

pages

4815-22

issue

18

eissn

0968-0896

issn

1464-3391

pii

S0968-0896(04)00507-3

journal_volume

12

pub_type

杂志文章

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