ASIA unversity:Item 310904400/16658
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    题名: iScreen: world’s first cloud-computing web server for virtual screening and de novo drug design based on TCM database@Taiwan
    作者: 陳語謙;Chen, Calvin Yu-Chian
    贡献者: 生物科技學系
    关键词: Traditional;Chinese medicine (TCM);Cloud-computing;Docking;Screening;De novo
    日期: 2011-06
    上传时间: 2012-11-23 17:15:35 (UTC+8)
    摘要: "The rapidly advancing researches on traditional
    Chinese medicine (TCM) have greatly intrigued pharmaceutical industries worldwide. To take initiative in the next
    generation of drug development, we constructed a cloudcomputing system for TCM intelligent screening system
    (iScreen) based on TCM Database@Taiwan. iScreen is
    compacted web server for TCM docking and followed by
    customized de novo drug design. We further implemented
    a protein preparation tool that both extract protein of
    interest from a raw input file and estimate the size of ligand
    bind site. In addition, iScreen is designed in user-friendly
    graphic interface for users who have less experience with
    the command line systems. For customized docking, multiple docking services, including standard, in-water, pH
    environment, and flexible docking modes are implemented.
    Users can download first 200 TCM compounds of best
    docking results. For TCM de novo drug design, iScreen
    provides multiple molecular descriptors for a user’s interest. iScreen is the world’s first web server that employs
    world’s largest TCM database for virtual screening and de
    novo drug design. We believe our web server can lead
    TCM research to a new era of drug development. The TCM"
    關聯: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    显示于类别:[生物科技學系] 期刊論文

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