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QSPR modeling of the water solubility of diverse functional aliphatic compounds by optimization of correlation weights of local graph invariants

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Abstract

The optimization of correlation weights scheme was used to model the water solubility (ln S) of diverse functional aliphatic compounds (n=193). The optimized descriptor formulated based on the data of a training set (n=96) generated statistically acceptable relations for the training set (r2=0.987), test set (n=97; r2=0.986) and combined set (r2=0.987). When the relation of ln S values with the optimized molecular descriptor formulated based on the data of the training set was used for the calculation of ln S values of the training set, r 2pred value was found to be satisfactory (0.988), which is indicative of the predictive potential of the scheme. The results indicate the promising potential of the optimization of correlation weights scheme in modeling studies.

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Authors and Affiliations

  1. Drug Theoretics and Cheminformatics Lab, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700 032, India

    Kunal Roy

  2. Uzbekistan Academy of Sciences Research Institute ‘Algorithm-Engineering’, 700125, F. Khodjaeva Street 25, Tashkent, Uzbekistan

    Andrey A. Toropov

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  1. Kunal Roy
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  2. Andrey A. Toropov
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Correspondence to Kunal Roy.

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Roy, K., Toropov, A.A. QSPR modeling of the water solubility of diverse functional aliphatic compounds by optimization of correlation weights of local graph invariants. J Mol Model 11, 89–96 (2005). https://doi.org/10.1007/s00894-004-0224-7

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  • DOI: https://doi.org/10.1007/s00894-004-0224-7

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