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Moravia: A 3-, 8-connected cubic structural pattern in space group Pm3m

100%
Bucknum M., Castro E.
Open Chemistry
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2005
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vol. 3
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issue 1
169-173
EN
This paper describes the crystal structure of a novel, hypothetical 3-,8-connected cubic structural pattern with the binary stoichiometry A3B8. The novel pattern lies in space group Pm3m, number 221. It possesses the Wells point symbol (4468812)3(43)8 and has the Wellsean Schläfli index (6, 4.3636). It is derived from the Andreini space filling arrangement of octahedra and cuboctahedra by replacing the areas where there are face-sharing of the polyhedra with the inscription of 3-connected, trigonal planar vertices, and retaining the points where the polyhedra share vertices in cube coordination. The structure-type could be representative of a binary metal oxide in which the metal cation attains a relatively high oxidation state of 51/3+. Possible metal oxide models for the structure-type include M3O8 (where M is a Group 6 or 7 elements).
2
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Improved QSAR modeling of anti-HIV-1 acivities by means of the optimized correlation weights of local graph invariants

81%
Marino D., Castro E., Toropov A.
Open Chemistry
|
2006
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vol. 4
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issue 1
135-148
EN
We report the results derived from the use of molecular descriptors calculated with the correlation weights (CWs) of local graph invariants for modeling of anti-HIV-1 potencies of two groups of reverse transcriptase inhibitors. The presence of different chemical elements in the molecular structure of the inhibitors and the Morgan extended connectivity values of zeroth-, first-, and second order have been examined as local graph invariants in the labeled hydrogen-filled graphs. We have computed via Monte Carlo optimization procedure the values of CWs which produce the largest possible correlation coefficient between the numerical data on the anti-HIV-1 potencies and those values of the descriptors on the training set. The model of the anti-HIV-1 activity obtained with compounds of training set by means of optimization of correlation weights of chemical elements present together with Morgan extended connectivity of first order makes up a sensible model for a satisfactory prediction of the endpoints of the compounds belonging to the test set.
3
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QSPR modeling aqueous solubility of polychlorinated biphenyls by optimization of correlation weights of local and global graph invariants

81%
Castro E., Toropov A., Nesterova A., Nabiev O.
Open Chemistry
|
2004
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vol. 2
|
issue 3
500-523
EN
Aqueous solubilities of polychlorinated biphenyls have been correlated with topological molecular descriptors which are functions of local and global invariants of labeled hydrogen filled graphs. Morgan extended connectivity and nearest neighboring codes have been used as local graph invariants. The number of chlorine atoms in biphenyls has been employed as a global graph invariant. Present results show that taking into account correlation weights of global invariants gives quite reasonable improvement of statistical characteristics for the prediction of aqueous solubilities of polychlorinated biphenyls.
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