Development of Quantitative Structure-Activity Relationship for a Set of Carbonic Anhydrase Inhibitors: Use of Quantum and Chemical Descriptors

Abstract

A set of 24 descriptors consisting of quantum and chemical descriptors have been used to model binding constant (logK) of the benzene sulfonamides to human CAII. Simple as well as multiple regression have indicated that MNC (most negative charge) is the most dominating parameter to be used in modeling log K. Excellent results are obtained in multi-parametric regression. The results are critically discussed using a variety of statistics, which indicated that the hydrophobic term (log P) is not essential to yield excellent models.

Exploring QSARs for Inhibitory Activity of Cyclic Urea and Nonpeptide-Cyclic Cyanoguanidine Derivatives HIV-1 Protease Inhibitors by Artificial Neural Network

“…In continuation to recent QSAR studies [19][20][21][22] done using similar methods including nonpeptide HIV-1PR inhibitors [23], we developed an ANN-QSAR model that describes the anti-HIV activity of a series of compounds using large number of different descriptors. MLR were performed on each one of the 17 groups of descriptors individually (individual approach described in Reference [24] by Deeb) where log 1/K i is the dependent variable.…”

Improvement of Virtual Screening Predictions using Computational Intelligence Methods

“…In order to solve this problem we propose a novel hybrid approach where Computational Intelligence (CI) methods that include neural networks (NNET) and support vector machines (SVM) are trained with databases of known active (drugs) and inactive compounds (decoys) and later used to improve VS predictions. Other approaches based on the use of molecular descriptors have been previously described in the literature but they were applied in concrete contexts of protein-ligand interactions [2][3][4], while the method we propose can be applied to any case of protein-ligand interactions and VS method, provided previous experimental information for active and inactive compounds is available.…”

Comparative QSAR Study on Para‐substituted Aromatic Sulphonamides as CAII Inhibitors: Information versus Topological (Distance‐Based and Connectivity) Indices

“…QSAR study on carbonic anhydrase inhibitors were studied earlier by us (22)(23)(24)(25)(26)(27)(28) and also by many other authors (29)(30)(31) through QSAR. Needless to say, carbonic anhydrases (CAs, EC 4.2.1.1) are the metallo-enzymes and were extensively studied in the last decade.…”