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Improved QSAR modeling of anti-HIV-1 acivities by means of the optimized correlation weights of local graph invariants

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Marino D., Castro E., Toropov A.

Open Chemistry

2006

vol. 4

issue 1

135-148

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.

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1 Open Chemistry

1 2006

1 Castro E.

1 Marino D.

1 Toropov A.

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Improved QSAR modeling of anti-HIV-1 acivities by means of the optimized correlation weights of local graph invariants