Laboratory of Computational and Systems Biology, School of Chinese Medicine, China Medical University, Taichung, 40402, Taiwan.
J Comput Aided Mol Des. 2011 Jun;25(6):525-31. doi: 10.1007/s10822-011-9438-9. Epub 2011 Jun 7.
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/.
中药（TCM）的快速发展研究引起了全球制药行业的极大兴趣。为了在下一代药物开发中占据先机，我们基于 TCM Database@Taiwan 构建了一个中药智能筛选系统（iScreen）的云计算系统。iScreen 是一个紧凑的 TCM 对接网络服务器，并随后进行定制的从头药物设计。我们进一步实现了一个蛋白质准备工具，该工具可以从原始输入文件中提取感兴趣的蛋白质，并估计配体结合位点的大小。此外，iScreen 设计了用户友好的图形界面，方便那些对命令行系统不太熟悉的用户使用。对于定制对接，实现了多种对接服务，包括标准、水相、pH 环境和柔性对接模式。用户可以下载最佳对接结果的前 200 个 TCM 化合物。对于 TCM 从头药物设计，iScreen 为用户感兴趣的药物提供了多种分子描述符。iScreen 是世界上第一个使用世界上最大的 TCM 数据库进行虚拟筛选和从头药物设计的网络服务器。我们相信我们的网络服务器可以引领 TCM 研究进入药物开发的新时代。TCM 对接和筛选服务器可在 http://iScreen.cmu.edu.tw/ 获得。
