Matías F. Andrada

TL;DR: The results indicate that random selection could lead to erroneous results and a rational selection allows for obtaining more reliable conclusions.

TL;DR: In this article, a quantitative structure activity relationship (QSAR) model for a family of 5-lipoxygenase (5-LOX) inhibitors using k-means clustering and linear discriminant analysis (LDA) for the selection of training and test sets and multivariate linear regression (MLR) for independent variable selection was performed.

TL;DR: This review provides a detailed discussion of QSAR studies that have been applied to compounds with anticonvulsant activity published between the years 2003 and 2013 and evaluates the mathematical approaches and the main software used to develop the QS AR and 3D-QSAR model.

TL;DR: In this paper, an in silico analysis of the oxidation mechanism of allyl methyl disulfide (AMDS) by hydroxyl radical was achieved at DFT level using B3LYP, CAM-B3lyP, M06-2X, and BMK functionals and 6-311++G(3df,2p) triple-zeta basis set.

TL;DR: The reactivity and the hydrogen peroxide scavenger reaction mechanisms of allyl methyl disulfide in aqueous phase are studied employing density functional theory computational methods.