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在线计算软件




We have developed a new method, i.e. XLOGP3, for the fast calculation of logP. Its predecessor, XLOGP and XLOGP2 (ref. 1 and 2), which are atom-additive methods with well-defined correction factors, have already gained their popularity in this field for their applicability and fair accuracy. As the latest release of this series, XLOGP3 has implemented an optimized atom typing scheme and is calibrated on a much larger training set.          [user manual]
Number of Nitrogen and Oxygen Atoms
Number of Hydrogen Bond Donors
Number of Hydrogen Bond Acceptors
Number of Rotatable Bonds
Number of Rings

Reference:
Cheng, T.; Zhao, Y.; Li, X.; Lin, F.; Xu, Y.; Zhang, X.; Li, Y.; Wang, R.*; Lai, L. "Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge", J. Chem. Inf. Model. 2007, 47, 2140-2148.


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