Ligand-based computational models could be more readily shared between researchers and organizations if they were generated with open source molecular descriptors [e.g., chemistry development kit (CDK)] and modeling algorithms, because this would negate the requirement for proprietary commercial software. We initially evaluated open source descriptors and model building algorithms using a train...

In this work, quantitative structure-property relationship (QSPR) approaches were used to predict the redox potential of 42 phenolic antioxidants. The structures of all compounds optimized by the AM1 semi-empirical method and then a large number of molecular descriptors were calculated for each compound in the data set. Subsequently, stepwise multilinear regression was applied to select the mos...

This paper presents an efficient feature-based nonrigid registration method for multiphase liver CT volumes. While radiologists routinely examine multiphase liver CT to detect hepatic diseases, they usually search corresponding points between 3D CT volumes by visual inspections using 2D slice images. As the liver is a deformable organ, there exist complex nonrigid transformations between liver ...

Our study performed upon an extended series of 28 compounds of 1,2,4-triazole derivatives that demonstrate substantial in vitro antimicrobial activities by serial plate dilution method, using quantitative structure-activity relationship (QSAR) methods that imply analysis of correlations and multiple linear regression (MLR); a significant collection of molecular descriptors was used e.g., Edge a...

This paper proposes novel descriptors that integrate information from multiple views of a 3D object, called Temporal Ensemble of Shape Functions (TESF) descriptors. The TESF descriptors are built by combining per-view Ensemble of Shape Functions (ESF) descriptors with Spatio-Temporal Appearance (STA) descriptors. ESF descriptors provide a compact representation of ten different shape functions ...

Texture-based models are intensively used in medical image processing to quantify the homogeneity and consistency of soft tissues across different patients. Several research studies have shown that the co-occurrence texture model and its Haralick descriptors can be successfully applied to capture the statistical properties of the soft tissues’ patterns. Given that the calculation of the co-occu...