Browsing by Autor "Andrey A. Toropov"

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    Qsar Study of the Toxic Action of Aliphatic Compounds to the Bacteria Vibrio Fisheri Based on Correlation Weighting of Local Graph Invariants
    (RELX Group (Netherlands), 2003) Eduardo A. Castro; Andrey A. Toropov; A.I. Nesterova; Azizbek U. Nazarov
    Quantitative Structure - Activity Relationships () based upon descriptors calculated with correlation weights of local graph invariants were developed to model the toxicity of aliphatic compounds to the ciliate . Labeled hydrogen fillled graphs and Graphs of Atomic Orbitals have been used in the present study. As acceptability criteria for statistical characteristics of the models on the validation set have been employed. As local graph invariants Morgan extended connectivity and presence of different kinds of vertexes in the (i.e., atoms, such as H, C, O, N, Cl, and Br) and in the (i.e., atomic orbitals such as 1s,1s, 2s, 2p, 2p, 2p, 2p, 3s, 3p, 3p, 3d, 4s, and 4p) have been used. From the point of view of the criteria, the best models of the toxicity have been obtained with correlation weighting of the presence different kinds of atomic orbitals and vertex degree in the GAO.
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    Qspr Modeling of Normal Boiling Point of Aldehydes, Ketones and Esters by Means of Nearest Neighboring Codes Correlation Weighting
    (RELX Group (Netherlands), 2002) Pablo R. Duchowicz; Eduardo A. Castro; Andrey A. Toropov
    A particular sort of variable descriptor is employed to correlate structure and normal boiling points of acyclic carbonyl compounds comprising mono- and dialdehydes, mono- and diketones, keto aldehydes, and esters of monocarboxylic acids with various degrees of branching but devoid of hydrogen bonding. Results are compared with other data derived from a study made in terms of five "rigid" topological indices and they show the advantages of resorting to flexible molecular descriptors to attain accurate enough predictions. Some possible extensions of the method are pointed out.