Статья

QSPR Modeling of Lipid-Water Partition Coefficient by Optimization of Correlation Weights of Local Graph Invariants

Andrey A. ToropovUzbekistan Academy of Sciences Research Institute ‘Algorithm-Engineering', 700125 F. Khodjaeva Street 25, Tashkent, Uzbekistan, and Drug Theoretics and Cheminformatics Lab Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032, IndiaKunal RoyUzbekistan Academy of Sciences Research Institute ‘Algorithm-Engineering', 700125 F. Khodjaeva Street 25, Tashkent, Uzbekistan, and Drug Theoretics and Cheminformatics Lab Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032, India

Journal of Chemical Information and Computer Sciencesjournal2003en

ABI

Аннотация

The optimization of correlation weights scheme was applied to model lipid-water partition coefficient (log P) of two sets of diverse functional aliphatic and aromatic compounds. In both cases, the optimized descriptors formulated based on the data of training sets generated statistically acceptable relations for the corresponding training sets, test sets, and combined sets. When the relations of log P values with the optimized molecular descriptors formulated based on the data of the training sets were used for calculation of log P values of the corresponding training sets, rpred2 values were found to be satisfactory (above 0.99) in both cases, which is indicative of the predictive potential of the scheme. The results indicate promising potential of the optimization of a correlation weights scheme in modeling studies.

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Темы

Computational Drug Discovery Methods Free Radicals and Antioxidants Cholinesterase and Neurodegenerative Diseases

Идентификаторы

DOI: 10.1021/ci034200g

Цитирования и источники

Цитирований: 7 Использованных источников: 27

Показатели — AkademScholar