Showing papers on "Nonactin published in 2020"

Computer Analysis of Stability of Cation Complexes with Ionophore Antibiotics

Abstract: Exploration (factor, cluster, and decision tree), regression (multiple linear regression), and neural network (regression, classification) models of clustering, approximation and prediction of the stability constants of cation complexes with ionophore antibiotics (nonactin, monactin, dinactin, trinactin, ennatin B, monensin A, and valinomycin) according to the properties of organic solvents (methanol, ethanol, acetonitrile, and nitrobenzene) and cations (Li+, Na+, K+, Rb+, Cs+, Tl+, Ag+, NH4+, Mg2+, Ca2+, Sr2+, Ba2+, and Mn2+) have been developed. It has been shown that neural network performance is better than that of multiple linear regression (the correlation coefficient on the training sample 0.756 compared to 0.697). The neural network classifier and the classification tree has confirmed the clustering of stability of ionophore–cation complexes carried out by the exploratory k-means method by 97.2%. The prognostic capabilities of the constructed multilayer perceptron have been demonstrated.