By Matthew Dublin
Researchers from China Medical University in Taichung, Taiwan, have released the first compute cloud for virtual screening and de novo drug design that uses data on traditional Chinese medicine. Called iScreen, this cloud computing resource is aimed at exploring traditional Chinese medicine for drug development using the TCM Database@Taiwan, a database of traditional Chinese medicine. For de novo drug design, iScreen provides users with multiple molecular descriptors and a graphical user interface that contains a protein preparation tool that extracts proteins of interest from raw input files and estimates ligand binding site size.
While there are numerous virtual screening Web servers currently online, such as PLANTS, 3DLigandSite, PharmMapper, and DOCK Blaster, iScreen says that it is unique as it is the first to provide a Web-based, computer-aided drug design for both TCM dock and de novo drug design.
According to an e-mail exchange I had with iScreen developer Calvin Yu-Chian Chen, an associate professor of the School of Chinese Medicine, all three separate program subunits, including the preparation tool, screening system, and de novo design kit, could be operated through iScreen interface, which is built on CentOS. The Web-based interface also incorporates with the queuing system for collecting and sending jobs to the process core.
Chen went to on to add that the most challenging aspect of developing iScreen was bringing the technical aspect of the screen operation to interactive graphical interface. "We aimed to provide a user-friendly system that can perform standard structure-based drug screening as well as more advanced operations," he wrote.
Chen's team is planning to expand iScreen to a VMware ESXi-based hypervisor to allow the user to obtain more computing resources.