Discrimination and Molecular Design of New Theoretical Hypolipaemic Agents Using the Molecular Connectivity Functions

Abstract

The molecular topology model and discriminant analysis have been applied to the prediction and QSAR interpretation of some pharmacological properties of hypolipaemic drugs using multivariable regression equations with their statistical parameters. Regression analysis showed that the molecular topology model predicts these properties. The corresponding stability (cross-validation) studies done on the selected prediction models confirmed the goodness of the fits. The method used for hypolipaemic activity selection was a linear discriminant analysis (LDA). We make use of the pharmacological distribution diagrams (PDDs) as a visualizing technique for the identification and design of new hypolipaemic agents.

Using Topological Indices to Predict Anti-Alzheimer and Anti-Parasitic GSK-3 Inhibitors by Multi-Target QSAR in Silico Screening

“…The names, observed classification, predicted classification and subsequent probabilities for all 3,370 compounds in training and average validation are given as supplementary material. This level of total Accuracy, Sensitivity and Specificity is considered as excellent by other researches that have used LDA for QSAR studies and taking into account the great variety of compounds (see Figure 1 ), due to the fact that their structures are very different; see for instance the works of Garcia-Domenech, Prado-Prado and Marrero-Ponce et al [ 52 , 53 , 54 , 55 , 56 , 57 , 58 , 59 , 60 , 61 , 62 , 63 , 64 , 65 , 66 , 67 ].…”

The Interrelation of Physicochemical Parameters and Topological Descriptors for a Series of β-Blocking Agents

“…Quantitative structure/property relationships (QSPR) and quantitative structure/activity relationships (QSAR), based on topological indices, are widely used in pharmaceutical research . The connectivity index, developed by Kier and co-workers, − has been employed in many structure/activity studies. − A differential molecular connectivity index and a shape index have also been developed. , The Wiener Index, , derived from the Distance Matrix, is also a useful topological descriptor in carrying out such studies. A comparative study of several such descriptors for vertex- and edge-weighted molecular graphs was successful in a QSAR study involving 47 nitrobenzenes .…”

“…15 The connectivity index, developed by Kier and co-workers, [16][17][18] has been employed in many structure/ activity studies. [19][20][21][22][23][24] A differential molecular connectivity index and a shape index have also been developed. 25,26 The Wiener Index, 27,28 derived from the Distance Matrix, 28 is also a useful topological descriptor in carrying out such studies.…”