Virtual Screening for SHP-2 Specific Inhibitors Using Grid Computing

SHP-2 is a protein tyrosine phosphatase (PTP) that plays an important role in many cellular functions such as development, growth, and death; thus SHP-2 has been hypothesized to play an important role in various diseases such as diabetes, neurodegeneration, and cancer. The importance of the individual roles of different PTPs is not well understood and this is complicated by the lack of specific inhibitors. In this study, we have utilized the multi-institutional PRAGMA Grid computation resources to virtually screen the ZINC 7 database using virtual docking software DOCK 6.2. Preliminary results suggest several SHP-2 specific inhibitors that can be further tested and validated under laboratory conditions. Complications during these multiple, virtual screenings on the grid as well as potential improvements are also discussed. These findings have future clinical significance in the creation of new drug therapies for the treatment of different diseases.