Faculty of Science, University of Kragujevac, P. O. Box 60, 34000, Kragujevac, Serbia.
J Comput Aided Mol Des. 2020 Sep;34(9):975-982. doi: 10.1007/s10822-020-00320-2. Epub 2020 Jun 13.
This study is directed toward assessing the predictive potential of eigenvalue-based topological molecular descriptors. The graph energy, Estrada index, resolvent energy, and the Laplacian energy were tested as parameters for the prediction of boiling points, heats of formation, and octanol/water partition coefficients of alkanes. It was shown that an eigenvalue-based molecular descriptor cannot be individually used for successful prediction of these physico-chemical properties, but the first Zagreb index, the number of zeros in the spectrum and the number of methyl groups must be also involved in the models. Performed statistics show that the models constructed using the Estrada index and resolvent energy are significantly better than ones with the energy of a graph and the Laplacian energy. Such a trend is even more noticeable in the case of octanol/water partition coefficients of alkanes.
本研究旨在评估基于特征值的拓扑分子描述符的预测潜力。图能量、埃斯特拉达指数、解析能量和拉普拉斯能量被测试为预测烷烃沸点、生成热和辛醇/水分配系数的参数。结果表明，基于特征值的分子描述符不能单独用于成功预测这些物理化学性质，但第一扎格指数、谱中的零数和甲基数也必须包含在模型中。所进行的统计表明，使用埃斯特拉达指数和解析能量构建的模型明显优于使用图能量和拉普拉斯能量构建的模型。在烷烃的辛醇/水分配系数的情况下，这种趋势更加明显。
