Pharmacophore-Map-Pick: A Method to Generate Pharmacophore Models for All Human GPCRs

	Pharmacophore-Map-Pick: A Method to Generate Pharmacophore Models for All Human GPCRs
	Dai SX 1,2; Li GH 1,2; Gao YD 3; Huang JF[*]1,2,4
刊名	MOLECULAR INFORMATICS
	2016
卷号	35 期号:2 页码:81-91
关键词	GPCR Pharmacophore model Drug discovery
通讯作者	huangjf@mail.kiz.ac.cn
英文摘要	GPCR-based drug discovery is hindered by a lack of effective screening methods for most GPCRs that have neither ligands nor high-quality structures. With the aim to identify lead molecules for these GPCRs, we developed a new method called Pharmacophore-Map-Pick to generate pharmacophore models for all human GPCRs. The model of ADRB2 generated using this method not only predicts the binding mode of ADRB2-ligands correctly but also performs well in virtual screening. Findings also demonstrate that this method is powerful for generating high-quality pharmacophore models. The average enrichment for the pharmacophore models of the 15 targets in different GPCR families reached 15-fold at 0.5% false-positive rate. Therefore, the pharmacophore models can be applied in virtual screening directly with no requirement for any ligand information or shape constraints. A total of 2386 pharmacophore models for 819 different GPCRs (99% coverage (819/825)) were generated and are available at http://bsb.kiz.ac.cn/GPCRPMD.
收录类别	SCI
资助信息	This work was supported by the National Basic Research Pro- gram of China (Grant No. 2013CB835100), the Instruments Function Deployment Foundation of CAS (Grants Nos. yg2010044, yg2011057 and 2014gk01), and the National Natural Science Foundation of China (Grant No. 31123005 to J. F. H. and No. 31401142 to D. S. X.).
语种	英语
内容类型	期刊论文
源URL	[http://159.226.149.26:8080/handle/152453/10321]
专题	昆明动物研究所_结构生物信息学昆明动物研究所_遗传资源与进化国家重点实验室管理、支撑部门_大型仪器中心
作者单位	1.State Key Laboratory of Genetic Resources and Evolution, Kunming Institute of Zoology, Chinese Academy of Sciences, Kunming 650223, P. R. China 2.Kunming College of Life Science, University of Chinese Academy of Sciences, Beijing 100049, P. R. China 3.Kunming Biological Diversity Regional Center of Instruments, Kunming Institute of Zoology, Chinese Academy of Sciences, Kunming 650223, P. R. China 4.Kunming Institute of Zoology – Chinese University of Hongkong Joint Research Center for Bio-resources and Human Disease Mechanisms, Kunming 650223, P. R. China
推荐引用方式 GB/T 7714	Dai SX,Li GH,Gao YD,et al. Pharmacophore-Map-Pick: A Method to Generate Pharmacophore Models for All Human GPCRs[J]. MOLECULAR INFORMATICS,2016,35(2):81-91.
APA	Dai SX,Li GH,Gao YD,&Huang JF[*].(2016).Pharmacophore-Map-Pick: A Method to Generate Pharmacophore Models for All Human GPCRs.MOLECULAR INFORMATICS,35(2),81-91.
MLA	Dai SX,et al."Pharmacophore-Map-Pick: A Method to Generate Pharmacophore Models for All Human GPCRs".MOLECULAR INFORMATICS 35.2(2016):81-91.