The β-carboline derivatives are a large group of naturally-occurring and synthetic alkaloids which have awide spectrum of biological and pharmaceutical properties. The newly developed procedure called VolSurfhas been used to explore a significant correlation between the 3D molecular interaction fields (MIF) andphysicochemical and pharmacokinetic properties of a set of 30 β-carboline compounds a...

Density Functional Theory is situated within the evolution of Quantum Chemistry as a facilitator of computations and a provider of new, chemical insights. The importance of the latter branch of DFT, conceptual DFT is highlighted following Parr's dictum "to calculate a molecule is not to understand it". An overview is given of the most important reactivity descriptors and the principles they are...

In this paper, we investigate variation of the wavelength, intensity and polarization of the self-assembled InAs/GaAs quantum dots emission by microphotoluminescence spectroscopy at the liquid helium temperature. The microcavity wafer sample is grown by molecular beam epitaxy (MBE) and chemically etched into the micropillar structure (with elliptical cross section - long and short axis 2µm×1.5µ...

Hierarchical quantitative structure-activity relationships (H-QSAR) have been developed as a new approach in constructing models for estimating physicochemical, biomedicinal, and toxicological properties of interest. This approach uses increasingly more complex molecular descriptors in a graduated approach to model building. In this study, statistical and neural network methods have been applie...

In this paper, we investigate variation of the wavelength, intensity and polarization of the self-assembled InAs/GaAs quantum dots emission by microphotoluminescence spectroscopy at the liquid helium temperature. The microcavity wafer sample is grown by molecular beam epitaxy (MBE) and chemically etched into the micropillar structure (with elliptical cross section - long and short axis 2µm×1.5µ...

The mammalian hyaluronidase degrades hyaluronic acid by the cleavage of the β-1,4-glycosidic bond furnishing a tetrasaccharide molecule as the main product which is a highly angiogenic and potent inducer of inflammatory cytokines. Ursolic acid 1, isolated from Prismatomeris tetrandra, was identified as having the potential to develop inhibitors of hyaluronidase. A series of ursolic acid analogu...

In this paper we describe the application in QSPR/QSAR studies of a new group of molecular descriptors: atom, atom-type and total linear indices of the molecular pseudograph's atom adjacency matrix. These novel molecular descriptors were used for the prediction of boiling point and partition coefficient (log P), specific rate constant (log k), and antibacterial activity of 28 alkyl-alcohols and...

1031 Vertex-degree-based molecular structure descriptors of benzenoid systems and phenylenes IVAN GUTMAN* and BORIS FURTULA** Faculty of Science, University of Kragujevac, P. O. Box 60, 34000 Kragujevac, Serbia (Received 12 December 2011) Abstract. Several recently published papers report expressions for various vertex-degree-based molecular structure descriptors of benzenoid systems and phenyl...

In order to develop regression/classification models, QSAR analysis typically uses molecular descriptors as independent variables. The number of molecular descriptors has hugely increased over time and nowadays thousands of descriptors, able to describe different aspects of a molecule, can be calculated by means of dedicated software. However, when modelling a particular property or biological ...

Physical, chemical and biological properties are the ultimate information of interest for chemical compounds. Molecular descriptors that map structural information to activities and properties are obvious candidates for information sharing. In this paper, we consider the feasibility of using molecular descriptors to safely exchange chemical information in such a way that the original chemical s...