期刊
MOLECULAR INFORMATICS
卷 35, 期 2, 页码 81-91出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/minf.201500075
关键词
GPCR; Pharmacophore model; Drug discovery
类别
资金
- National Basic Research Program of China [2013CB835100]
- Instruments Function Deployment Foundation of CAS [yg2010044, yg2011057, 2014gk01]
- National Natural Science Foundation of China [31123005, 31401142]
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据