Journal
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume 25, Issue 6, Pages 525-531Publisher
SPRINGER
DOI: 10.1007/s10822-011-9438-9
Keywords
Traditional Chinese medicine (TCM); Cloud-computing; Docking; Screening; De novo
Categories
Funding
- National Science Council of Taiwan [NSC 99-2221-E-039-013-]
- Committee on Chinese Medicine and Pharmacy [CCMP100-RD-030]
- Asia University
- China Medical University [CMU99-TCM, CMU99-S-02, CMU99-ASIA-25, CMU99-ASIA-26, CMU99-ASIA-27, CMU99-ASIA-28]
- Taiwan Department of Health Clinical Trial and Research Center of Excellence [DOH100-TD-B-111-004]
- Taiwan Department of Health Cancer Research Center of Excellence [DOH100-TD-C-111-005]
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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/.
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