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

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• 作者：Xia Wang (1)
  Haipeng Chen (2)
  Feng Yang (2)
  Jiayu Gong (2)
  Shiliang Li (1)
  Jianfeng Pei (3)
  Xiaofeng Liu (1)
  Hualiang Jiang (1)
  Luhua Lai (3)
  Honglin Li (1) (2)
  
  1. Shanghai Key Laboratory of New Drug Design ; State Key Laboratory of Bioreactor Engineering ; School of Pharmacy ; East China University of Science and Technology ; Shanghai ; 200237 ; China
  2. School of Information Science and Engineering ; East China University of Science and Technology ; Shanghai ; 200237 ; China
  3. BNLMS ; Center for Quantitative Biology ; State Key Laboratory for Structural Chemistry of Unstable and Stable Species ; College of Chemistry and Molecular Engineering ; Peking University ; Beijing ; 100871 ; China
  
• 关键词：Online drug design platform ; Cavity detection ; Pharmacophore search ; 3D similarity calculation ; Target prediction
• 刊名：Journal of Cheminformatics
• 出版年：2014
• 出版时间：December 2014
• 年：2014
• 卷：6
• 期：1
• 全文大小：702 KB
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• 刊物类别：Physics and Astronomy
• 刊物主题：Computer Applications in Chemistry
  Theoretical and Computational Chemistry
  Computational Biology/Bioinformatics
  Documentation and Information in Chemistry
  
• 出版者：Chemistry Central Ltd
• ISSN：1758-2946

文摘

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.