Findings of the Challenge To Predict Aqueous Solubility

被引：99

作者：

Hopfinger, Anton J. ^{[1
,2
]}

Esposito, Emilio Xavier ^{[2
]}

Llinas, A. ^{[3
]}

Glen, R. C. ^{[3
]}

Goodman, J. M. ^{[3
]}

机构：

[1] Univ New Mexico, Coll Pharm, Albuquerque, NM 87131 USA

[2] Chem21 Grp Inc, Lake Forest, IL 60045 USA

[3] Univ Cambridge, Dept Chem, Unilever Ctr Mol Sci Informat, Cambridge CB2 1EW, England

来源：

JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2009年 / 49卷 / 01期

关键词：

D O I：

10.1021/ci800436c

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

The Solubility Challenge was held from 15 July, 2008 through 15 September, 2008, for reporting the intrinsic solubilities for 132 structurally diverse drugs, where 100 compounds were listed as a training set and the the structures of the remaining 32 compounds was listed. The findings from the Solubility Challenge includes the ranges in the percent correction predictions for ±10% of the measured value of S, and the ranges in the predicted versus measured R2 for S. The findings also showed that prediction accuracy depends on chemical structure as can be inferred from comparison of imipramine. The challenge data cover a wide range in measured solubility and structural diversity. The Solubility Challenge provides an overall perspective as to the current ability to estimate aqueous solubility.

引用

页码：1 / 5

页数：5