The histamine H3 receptor binding affinities of cyclohexylamine derivatives has been analysed with the topological and molecular features from Dragon software. Analysis structural in conjunction biological endpoints combinatorial protocol multiple linear regression (CP-MLR) led to identification 26 descriptors for modelling activity. study clearly suggested role atomic properties such as mass, ...

BACKGROUND Partial atomic charges describe the distribution of electron density in a molecule and therefore provide clues to the chemical behaviour of molecules. Recently, these charges have become popular in chemoinformatics, as they are informative descriptors that can be utilised in pharmacophore design, virtual screening, similarity searches etc. Especially conformationally-dependent charge...

Novel atom-based molecular descriptors based on a bilinear map similar to use defined in linear algebra are presented. These molecular descriptors, called “local (atom, group and atom-type) and total (global) bilinear indices”, are proposed here as a new molecular parametrization easily calculated from the 2D molecular information. The proposed non-stochastic and stochastic molecular fingerprin...

Fukui functions have been calculated for large numbers of organic molecules, and were found to always be positive. Numeric and algebraic considerations allowed the identification of several boundary conditions for negative values for Fukui functions. Negative Fukui functions are found to be very unlikely, except when very short interatomic distances are present. Recent hypotheses concerning the...

Epitaxial growth of ${\mathrm{Hf}}_{0.5}{\mathrm{Zr}}_{0.5}{\mathrm{O}}_{2}$ (HZO) thin films allows for the stabilization metastable orthorhombic phase with robust ferroelectric properties. So far, is most commonly stabilized on perovskite substrates upon insertion a buffer layer ${\mathrm{La}}_{2/3}{\mathrm{Sr}}_{1/3}\mathrm{Mn}{\mathrm{O}}_{3}$ (LSMO); however, little known about role played...

Preeclampsia, hemorrhage, and infection are the leading causes of maternal death in underdeveloped countries. Since several proteins associated with preeclampsia are known, we conducted a computational study which evaluated the commonness and potential functionality of intrinsic disorder of these proteins and also made an attempt to characterize their origin. The origin of the preeclampsia-rela...

für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...

Earlier we introduced (M.I.Trofimov, E.A.Smolenskii, Application of the Electronegativity Indices of Organic Molecules to Tasks of Chemical Informatics, Russian Chemical Bulletin 54(2005), 2235-2246. http://dx.doi.org/10.1007/s11172-006-0105-6) effective recursive algorithm for graph isomorphism testing. In this paper we describe used approach and iterative modification of this algorithm, which...

Abstract Multi-principal element alloys (MPEAs) occur at or nearby the centre of multicomponent phase space, and they have unique potential to be tailored with a blend several desirable properties for development materials future. The lack universal diagrams MPEAs has been major challenge in accelerated design products these materials. This study aims solve this issue by employing data-driven a...