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

• Authors: Damián Marino , Eduardo Castro , Andrey Toropov
• Languages of publication: EN

Abstracts

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.

Keywords

EN

QSAR Modeling; Anti-HIV-1 Activity; Correlation weight of local graph invariants; Flexible topological descriptors

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2006
• Volume: 4
• Issue: 1
• Pages: 135-148

Dates

published

1 - 3 - 2006

online

1 - 3 - 2006

Contributors

author

Damián Marino

• CIMA, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Calles 47 y 115, La Plata, 1900, Buenos Aires, Argentina

author

Eduardo Castro

• INIFTA, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Suc.4, C.C. 16, La Plata, 1900, Argentina

author

Andrey Toropov

• Scientifical Research Institute “Algorithm-Engineering”, F. Khodjaev Street 25, 700125, Tashkent, Uzbekistan

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Identifiers

DOI

10.1007/s11532-005-0010-0