Ovanes G. Mekenyan

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Because of their widespread occurrence and substantial biological activity, halogenated aromatic hydrocarbons such as polychlorinated biphenyls (PCBs), polychlorinated dibenzofurans (PCDFs), and polychlorinated dibenzo-p-dioxins (PCDDs) comprise one of the more important classes of contaminants in the environment. Some chemicals in this class cause adverse(More)
An improvement in the algorithm for assigning vertex(es) as graph center(s) is achieved on the basis of the distances between vertexes and between edges, as well as proceeding from the vertex-edge incidence. The iterative vertex and edge centricities (IVEC) algorithm produces assignments that are in better agreement with the intuitive notion of graph center(More)
A chemical language for definition and use of logical rules in screening of chemical databases is described. The rules are based on user-defined screens, which combine substructure matching with constraints on molecular descriptors, stereochemical configurations and mutual 3D placements of chemical groups. Screens are written in extended SMILES notation(More)
Information regarding the metabolism of xenobiotic chemicals plays a central role in regulatory risk assessments. In regulatory programmes where metabolism studies are required, the studies of metabolic pathways are often incomplete and the identification of activated metabolites and important degradation products are limited by analytical methods. Because(More)
A new approach for coverage of the conformational space by a limited number of conformers is proposed. Instead of using a systematic search whose time complexity increases exponentially with degrees of freedom, a genetic algorithm (GA) is employed to minimize 3D similarity among the conformers generated. This makes the problem computationally feasible even(More)
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