de novo drug design based on TCM database@Taiwan,
Journal of Computer-Aided Molecular Design,Volume 25, Number 6, 525-531, doi:10.1007/s10822-011-9438-9
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 docking and screening web-server, iScreen, based on our world's largest TCM database, the TCM Database@Taiwan.
This web-server comprises with the interplay between three systems: the comprehensive TCM database, docking and screening platform, and the de novo TCM drug design module. The compounds used in this web-server are obtained from the TCM Database@Taiwan.
Second, we integrated the PLANTs docking module to communicate with our TCM database for the virtual screening protocol, with optional tools to mimic docking under aqueous condition and to evaluate binding sites based on known protein-ligand conformation. Users can view and download screening results for research needs.
Third, the web-server is implemented with the de novo evolution function for the selected TCM compounds using the LEA3D genetic algorithm. iScreen is the first, and the only, web-server designed for virtual screening and de novo drug design on TCM compounds. We truly believe our web-server can lead TCM research to a new era of drug development.