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Articles on the use of Molecular Topology
Charge indexes. New topological descriptors
J. Gálvez, R. Garcia-Domenech, M.T. Salabert-Salvador, R. Soler, Charge indicies. New topological descriptors, J. Chem. Inf. Comput. Sci. 34 (1994) 520-525.
New topological descriptors, namely “charge indexes, are presented in this paper. Their ability for the description of the molecular charge distribution is established by correlating them with the dipole movement of a heterogeneous set to hydrocarbons, as well as with the boiling temperature of alkanes and alcohols and the vaporization enthalpy of alkanes. Moreover, it clearly demonstrated that this ability is higher than that shown by the χ connectivity and Weiner indexes.
On a topological interpretation of electronic and vibrational molecular energies
J. Gálvez, On a topological interpretation of electronic and
vibrational molecular engergies, J. Mol. Struct. 429 (1998) 255-264.
Prediction of properties of chiral compounds by molecular topology
J.V. de Julián-Ortiz, C. de Gregorio Alapont, I. Ríos-Santamarina, R.
Garcia-Domenech, J. Gálvez, Prediction of properties of chiral
compounds by molecular topology, J. Mol. Graphics and Modeling 16
(1998) 14-18.
Departamento de Quimica Fisica, Facultad de Farmacia, Universitat de Valencia, Spain.
A common assumption in chemistry is that chiral behavior is associated
with 3-D geometry. However, chiral information is related to symmetry,
which allows the topological handling of chiral atoms by weighted
graphs and the calculation of new descriptors that give a weight to the
corresponding entry in the main diagonal of the topological matrix. In
this study, it is demonstrated that, operating in this way, chiral
topological indices are obtained that can differentiate the
pharmacological activity between pairs of enantiomers. The 50%
inhibitory concentration (IC50) values of the D2 dopamine receptor and
the sigma receptor for a group of 3-hydroxy phenyl piperidines are
specifically predicted. Moreover, the sedative character of a group of
chiral barbiturates can be identified.
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