物理化学学报 >> 1997, Vol. 13 >> Issue (01): 1-4.doi: 10.3866/PKU.WHXB19970101
Wang Ren-Xiao,Fu Ying,Lai Lu-Hua
A new method is presented for the calculation of octanol/water partition coefficients. On the basis of summation of atomic contributions, our algorithm, namely; XLOGP, also incorporate correction factors into the calculation. Multivariate regression analysis was performed on a training database of 1831 organic compounds with diverse structures to give the final model. The correlation coefficients for the whole set fitting is 0.968 and the standard deviation is 0.37. The result shows that our model is accurate enough for logP estimation in QSAR studies. Compared to other similar approaches, our method gives better results and is more convenient to use.
王任小,傅瑛,来鲁华. 计算有机化合物脂水分配系数的新方法[J]. 物理化学学报, 1997, 13(01): 1-4.
Wang Ren-Xiao,Fu Ying,Lai Lu-Hua. A New Method for Calculating Partition Coefficients of Organic Compounds[J]. Acta Phys. -Chim. Sin., 1997, 13(01): 1-4.
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