Aqueous Solubility Prediction Based on Weighted Atom Type Counts and   Solvent Accessible Surface Areas

doi:10.1021/ci800406y

CORC > 北京大学 > 化学与分子工程学院

	Aqueous Solubility Prediction Based on Weighted Atom Type Counts and Solvent Accessible Surface Areas
	Wang, Junmei ; Hou, Tingjun ; Xu, Xiaojie
刊名	journal of chemical information and modeling
	2009
关键词	CARBONIC-ANHYDRASE INHIBITORS DRUG DISCOVERY ORGANIC-COMPOUNDS STRUCTURE REPRESENTATION MOLECULAR-STRUCTURE ADME EVALUATION MODELS PERMEABILITY ABSORPTION PRODRUGS
DOI	10.1021/ci800406y
英文摘要	In this work, four reliable aqueous solubility models, ASM-ATC (aqueous solubility model based on atom type counts), ASM-ATC-LOGP (aqueous solubility model based on atom type counts and ClogP as an additional descriptor), ASM-SAS (aqueous solubility model based on solvent accessible surface areas), and ASM-SAS-LOGP (aqueous solubility model based on solvent accessible surface areas and ClogP as an additional descriptor), have been developed for a diverse data set of 3664 compounds. All four models were extensively validated by various cross-validation tests, and encouraging predictability was achieved. ASM-ATC-LOGP, the best model, achieves leave-one-out correlation coefficient square (q(2)) and root-mean-square error (RMSE) of 0.832 and 0.840 logarithm unit, respectively. In a 10,000 times 85/15 cross-validation test, this model achieves the mean of q(2) and RMSE being 0.832 and 0.841 logarithm unit, respectively. We believe that those robust models can serve as an important rule in druglikeness analysis and an efficient filter in prioritizing compound libraries prior to high throughput screenings (HTS).; Chemistry, Medicinal; Chemistry, Multidisciplinary; Computer Science, Information Systems; Computer Science, Interdisciplinary Applications; SCI(E); EI; 23; ARTICLE; 3; 571-581; 49
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/246474]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Wang, Junmei,Hou, Tingjun,Xu, Xiaojie. Aqueous Solubility Prediction Based on Weighted Atom Type Counts and Solvent Accessible Surface Areas[J]. journal of chemical information and modeling,2009.
APA	Wang, Junmei,Hou, Tingjun,&Xu, Xiaojie.(2009).Aqueous Solubility Prediction Based on Weighted Atom Type Counts and Solvent Accessible Surface Areas.journal of chemical information and modeling.
MLA	Wang, Junmei,et al."Aqueous Solubility Prediction Based on Weighted Atom Type Counts and Solvent Accessible Surface Areas".journal of chemical information and modeling (2009).