iDrug: a web-accessible and interactive drug discovery and design   platform

doi:10.1186/1758-2946-6-28

CORC > 北京大学 > 化学与分子工程学院

	iDrug: a web-accessible and interactive drug discovery and design platform
	Wang, Xia ; Chen, Haipeng ; Yang, Feng ; Gong, Jiayu ; Li, Shiliang ; Pei, Jianfeng ; Liu, Xiaofeng ; Jiang, Hualiang ; Lai, Luhua ; Li, Honglin
刊名	journal of cheminformatics
	2014
关键词	Online drug design platform Cavity detection Pharmacophore search 3D similarity calculation Target prediction BREAST-CANCER TARGET IDENTIFICATION CONFORMATIONAL GENERATION BINDING AFFINITIES HYBRID APPROACH TAMOXIFEN DATABASE INHIBITORS SERVER SIMILARITY
DOI	10.1186/1758-2946-6-28
英文摘要	Background: The progress in computer-aided drug design (CADD) approaches over the past decades accelerated the early-stage pharmaceutical research. Many powerful standalone tools for CADD have been developed in academia. As programs are developed by various research groups, a consistent user-friendly online graphical working environment, combining computational techniques such as pharmacophore mapping, similarity calculation, scoring, and target identification is needed. Results: We presented a versatile, user-friendly, and efficient online tool for computer-aided drug design based on pharmacophore and 3D molecular similarity searching. The web interface enables binding sites detection, virtual screening hits identification, and drug targets prediction in an interactive manner through a seamless interface to all adapted packages (e. g., Cavity, PocketV.2, PharmMapper, SHAFTS). Several commercially available compound databases for hit identification and a well-annotated pharmacophore database for drug targets prediction were integrated in iDrug as well. The web interface provides tools for real-time molecular building/editing, converting, displaying, and analyzing. All the customized configurations of the functional modules can be accessed through featured session files provided, which can be saved to the local disk and uploaded to resume or update the history work. Conclusions: iDrug is easy to use, and provides a novel, fast and reliable tool for conducting drug design experiments. By using iDrug, various molecular design processing tasks can be submitted and visualized simply in one browser without installing locally any standalone modeling softwares. iDrug is accessible free of charge at http://lilab.ecust.edu.cn/idrug.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000336991700001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Chemistry, Multidisciplinary; Computer Science, Information Systems; Computer Science, Interdisciplinary Applications; SCI(E); PubMed; 15; ARTICLE; jfpei@pku.edu.cn; xfliu@ecust.edu.cn; hlli@ecust.edu.cn; 28; 6
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/189356]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Wang, Xia,Chen, Haipeng,Yang, Feng,et al. iDrug: a web-accessible and interactive drug discovery and design platform[J]. journal of cheminformatics,2014.
APA	Wang, Xia.,Chen, Haipeng.,Yang, Feng.,Gong, Jiayu.,Li, Shiliang.,...&Li, Honglin.(2014).iDrug: a web-accessible and interactive drug discovery and design platform.journal of cheminformatics.
MLA	Wang, Xia,et al."iDrug: a web-accessible and interactive drug discovery and design platform".journal of cheminformatics (2014).