Novel methods for the prediction of logP, pKa, and logD

被引:136
作者
Xing, L [1 ]
Glen, RC [1 ]
机构
[1] Tripos Inc, St Louis, MO 63144 USA
来源
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2002年 / 42卷 / 04期
关键词
D O I
10.1021/ci010315d
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Novel methods for predicting logP, pK(a), and logD values have been developed using data sets (592 molecules for logP and 1029 for pK(a)) containing a wide range of molecular structures. An equation with three molecular properties (polarizability and partial atomic charges on nitrogen and oxygen) correlates highly with logP (r(2) = 0.89). The pK(a)s are estimated for both acids and bases using a novel tree structured fingerprint describing the ionizing centers. The new models have been compared with existing models and also experimental measurements on test sets of common organic compounds and pharmaceutical molecules.
引用
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页码:796 / 805
页数:10
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