Infectious diseases such as malaria, leishmaniasis and a plethora of bacterial diseases have been and continue to be among the major problems for United States Military personnel deployed in disease endemic regions of the world. We currently employ computer-aided rational drug design and discovery methods to discover new and better drugs. Here, we compute the mathematical equation correlating t...

Several variants of randomization procedures were compared as a tool in validation of multilinear regression (MLR) QSAR equations that are obtained by descriptor selection. Y-randomization, a method formerly said to be probably the most powerful validation procedure, was found to be overoptimistic. The statistical significance of a new MLR QSAR model should be checked by comparing its measure o...

An intriguing question in 3D-QSAR lies on which conformation(s) to use when generating molecular descriptors (MD) for correlation with bioactivity values. This is not a simple task because the bioactive conformation in molecule data sets is usually unknown and, therefore, optimized structures in a receptor-free environment are often used to generate the MD´s. In this case, a wrong conformationa...

The present work deals with the chemometric modeling of antioxidant molecules belonging to the class of flavone derivatives employing the quantitative structure-activity relationship (QSAR) technique. A QSAR model was initially built based on the Fujita-Ban method with the training set molecules. Due to the inability of the Fujita-Ban type model to predict satisfactorily the activity of the tes...

A quantitative structure-activity relationship (QSAR) model, based on three quantum chemical descriptors obtained from the benzene sulphonamide derivatives using the density functional theory (DFT) method. Then this developed model was used to predict the benzene sulphonamide binding constant. The QSAR model has correlation coefficient R of 0.901 and the standard error of 0.646. Also, the predi...

The use of Quantitative Structure-Activity Relationship models to address problems in drug discovery has a mixed history, generally resulting from the misapplication of QSAR models that were either poorly constructed or used outside of their domains of applicability. This situation has motivated the development of a variety of model performance metrics (r(2), PRESS r(2), F-tests, etc.) designed...

Over the last 20 years, extensive QSAR studies establish an attractive approach to the elucidation of the modern drug chemistry. In the recent years, constant increase in the performance of hardware and software transformed quantitative structure activity relationship (QSAR) and quantitative structure property relationship (QSPR) into powerful and widely used model for the prediction of many bi...

We report the application of a recently developed alignment-free 3D QSAR method [Crippen, G.M., J. Comput. Chem., 16 (1995) 486] to a benchmark-type problem. The test system involves the binding of 31 steroid compounds to two kinds of human carrier protein. The method used not only allows for arbitrary binding modes, but also avoids the problems of traditional least-squares techniques with rega...