Journal of Computer-Aided Molecular Design

, Volume 25, Issue 6, pp 525–531 | Cite as

iScreen: world’s first cloud-computing web server for virtual screening and de novo drug design based on TCM database@Taiwan

  • Tsung-Ying Tsai
  • Kai-Wei Chang
  • Calvin Yu-Chian Chen
Article

Abstract

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 cloud-computing 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 docking and screening server is available at http://iScreen.cmu.edu.tw/.

Keywords

Traditional Chinese medicine (TCM) Cloud-computing Docking Screening De novo 

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Copyright information

© Springer Science+Business Media B.V. 2011

Authors and Affiliations

  • Tsung-Ying Tsai
    • 1
  • Kai-Wei Chang
    • 1
  • Calvin Yu-Chian Chen
    • 1
    • 2
    • 3
  1. 1.Laboratory of Computational and Systems Biology, School of Chinese MedicineChina Medical UniversityTaichungTaiwan
  2. 2.Department of Systems BiologyHarvard Medical SchoolBostonUSA
  3. 3.Computational and Systems Biology, Massachusetts Institute of TechnologyCambridgeUSA

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