objective(s): the structure- activity relationship of a series of 36 molecules, showing l-type calcium channel blocking was studied using a qsar (quantitative structure–activity relationship) method. materials and methods: structures were optimized by the semi-empirical am1 quantum-chemical method which was also used to find structure-calcium channel blocking activity trends. several types of d...

Quantitative structure-property relationship (QSPR) analysis has been directed to a series of pure nonionic surfactants containing linear alkyl, cyclic alkyl, and alkey phenyl ethoxylates. Modeling of cloud point of these compounds as a function of the theoretically derived descriptors was established by multiple linear regression (MLR) and partial least squares (PLS) regression. In this study,...

A quantitative structure-property relationship (QSPR) study is suggested for the prediction of retention times of volatile organic compounds. Various kinds of molecular descriptors were calculated to represent the molecular structure of compounds. Modeling of retention times of these compounds as a function of the theoretically derived descriptors was established by multiple linear regression (...

The support vector machine (SVM), as a novel type of learning machine, for the first time, was used to develop a Quantitative Structure-Property Relationship (QSPR) model of the heat capacity of a diverse set of 182 compounds based on the molecular descriptors calculated from the structure alone. Multiple linear regression (MLR) and radial basis function networks (RBFNNs) were also utilized to ...

Mixed-Line-Rate (MLR) optical networks provide the flexibility for satisfying heterogeneous traffic demands. However, the existence of multiple line rates makes the network planning problem more complicated. In this paper, we aim at minimizing the network cost (the joint cost of transponder, wavelength channel usage and the number of used wavelengths) for provisioning multiple multicast session...

Megazol is a highly active compound against Trypanosoma cruzi, and has become a core structure for the design of new trypanocidal agent. Recently, a new potent trypanocide agent Brazilizone A (a derivatives of megazol), was identified which presents an IC50 two fold more potent than the prototype megazol. This result has encouraged us to perform QSAR study on structurally-related 1,3,4-thiadiaz...

The elastic pressure/volume (P/V) curve obtained by the multiple linear regression (MLR) technique using a new model, was compared with the quasi-static P/V points obtained by the rapid airway occlusion technique. Seven infants were studied during mechanical ventilation using a pressure controlled mode. The resistive pressure was subtracted from airway opening pressure, thus determining the ela...