Rational Drug Design: The Search for Ras Protein Hydrolysis Intermediate Conformation Inhibitors with Both Affinity and Specificity

	Rational Drug Design: The Search for Ras Protein Hydrolysis Intermediate Conformation Inhibitors with Both Affinity and Specificity
	Zheng XL ; Liu ZJ ; Li D ; Wang EK ; Wang J
刊名	current pharmaceutical design
	2013
卷号	19 期号:12 页码:2246-2258
关键词	EMPIRICAL SCORING FUNCTIONS SMALL-MOLECULE INHIBITOR SELF-ORGANIZING MAP MARKETED ORAL-DRUGS LIGAND INTERACTIONS FLEXIBLE DOCKING AUTOMATED DOCKING BINDING-AFFINITY GENETIC ALGORITHM COMPOUND COLLECTIONS
ISSN号	1381-6128
通讯作者	wang ek
中文摘要	computer-aided drug design (cadd) plays significant roles in all stages of today's drug discovery. many cadd technologies and methods were employed in finding promising hits against different targets during the past several decades. in this review, the most common molecular modeling methods applied to computer-aided drug design are discussed. however, how to effectively integrate these computational methods and then combine them with experiments to improve the hit rate is still a challenge. in addition, the present study reviews the isr (intrinsic specificity ratio) as a novel concept and quantitative criterion for binding specificity to be applied as a complement in addition to binding affinity for finding new leads. using ras protein as a case study, molecular modeling calculations and the subsequent biological testings for the hits are performed, the specificity of these hits is also studies against the normal and cancer cells aiming at discovering the novel chemical compounds with minimal side effects. herein, the case study also includes the evaluations for tumor-specific cytotoxicity on different cell lines. the current results suggest that isr is useful for quantitative assessment of specificity of small molecules.
收录类别	SCI收录期刊论文
语种	英语
WOS记录号	WOS:000316457700012
公开日期	2014-04-20
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/50488]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Zheng XL,Liu ZJ,Li D,et al. Rational Drug Design: The Search for Ras Protein Hydrolysis Intermediate Conformation Inhibitors with Both Affinity and Specificity[J]. current pharmaceutical design,2013,19(12):2246-2258.
APA	Zheng XL,Liu ZJ,Li D,Wang EK,&Wang J.(2013).Rational Drug Design: The Search for Ras Protein Hydrolysis Intermediate Conformation Inhibitors with Both Affinity and Specificity.current pharmaceutical design,19(12),2246-2258.
MLA	Zheng XL,et al."Rational Drug Design: The Search for Ras Protein Hydrolysis Intermediate Conformation Inhibitors with Both Affinity and Specificity".current pharmaceutical design 19.12(2013):2246-2258.