logP is an importat paramter for evaluating the hydrophobicity of organic compounds and other species. It is widely used in 2D-QSAR and recently in 3D-QSAR studies. On the basis of the current fragment addition method...logP is an importat paramter for evaluating the hydrophobicity of organic compounds and other species. It is widely used in 2D-QSAR and recently in 3D-QSAR studies. On the basis of the current fragment addition method, we proposed a new algo rithm called XLOGP by introducing atomic paramters like atom accessible surfaces, van der Waals volums and partial charges. Step-wise multiple regression on a test set of 400 orgtanic compounds were carried out. The model was then tested by cross-validation. The final correlation coefficient for the whole data set fitting and for cross -validation is 0.982 and 0.971, respectively. This shows that the model obtained is valid both at data fitting and at prediction. Compared to other algorithm, this method can discriminate a common atom or fragment in different environment.展开更多
文摘logP is an importat paramter for evaluating the hydrophobicity of organic compounds and other species. It is widely used in 2D-QSAR and recently in 3D-QSAR studies. On the basis of the current fragment addition method, we proposed a new algo rithm called XLOGP by introducing atomic paramters like atom accessible surfaces, van der Waals volums and partial charges. Step-wise multiple regression on a test set of 400 orgtanic compounds were carried out. The model was then tested by cross-validation. The final correlation coefficient for the whole data set fitting and for cross -validation is 0.982 and 0.971, respectively. This shows that the model obtained is valid both at data fitting and at prediction. Compared to other algorithm, this method can discriminate a common atom or fragment in different environment.
