iScreen: world’s first cloud-computing web server for virtual screening and de novo drug design based on TCM database@Taiwan
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/.
KeywordsTraditional Chinese medicine (TCM) Cloud-computing Docking Screening De novo
The research was supported by grants from the National Science Council of Taiwan (NSC 99-2221-E-039-013-), Committee on Chinese Medicine and Pharmacy (CCMP100-RD-030) China Medical University and Asia University (CMU99-TCM, CMU99-S-02, CMU99-ASIA-25, CMU99-ASIA-26 CMU99-ASIA-27 CMU99-ASIA-28). This study is also supported in part by Taiwan Department of Health Clinical Trial and Research Center of Excellence (DOH100-TD-B-111-004) and Taiwan Department of Health Cancer Research Center of Excellence (DOH100-TD-C-111-005). We are grateful to the Asia University cloud-computing facilities.
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