A Complex Virtual Screening Computing Platform Based on SOA

Receptor-based virtual screening becomes more and more important in novel leads design in pharmaceutical industry. However, virtual screening technology is not mature enough and still growing with the dynamic development of related technology and science. So a flexible way to organize multiple biological algorithms and distributed chemical databases to fulfill virtual screening process is in great expect. Base on service-oriented architecture (SOA) and grid technology, we have developed a service oriented virtual screening platform that enables dynamic algorithms integrating. On which biological user can go from amino acid sequence to candidate drug hits without paying too much attention to the low-level operation, also the platform is easy to extend when new algorithms come. The receptor predicting accuracy is enhanced while effectively combining homology modeling and Ab initio method, this lead to virtual screening improvement. Through the performance test experiments, it is observed that SOA approach obtained a somewhat satisfying performance and demonstrates that SOA pattern's advantage highly surpass the performance overhead.