A WEB INTERFACE FOR SCORING IN COMPUTATIONAL DRUG DESIGN

点击翻译按钮获取中文摘要

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. The identification of molecules that tightly bind to a biological receptor using computational tools remains a significant challenge. At the heart of the problem is the lack of sufficiently accurate scoring functions. These functions are used to rank receptor-ligand complexes generated through molecular docking. Significant effort over the past two decades has been invested in deriving scoring functions. But these functions remain notoriously system dependent. We are constructing a Web interface to empower users all over the World to create their own scoring function and employ their custom-made scoring function to score and rank their receptor-ligand complexes in their drug discovery efforts. However, this latter part requires significant amount of computational resources. We hope that the TeraGrid will provide the computational backbone required to perform the scoring to enable drug discovery efforts of scientists around the World. We are now working towards linking our Web Scoring Interface to the TeraGrid and these initial 30,000 hours will be essential for this task.