Acceleration of drug discovery process on GPU

摘要

Computational screening of databases have gained immense popularity in the pharmaceutical research and development. To do such screening tests the technique used is Virtual Screening. It uses computer based algorithms and methods which takes into consideration a lot of parameters to discover new ligands on the basis of biological structures. The process of discovering new drugs has now become a crucial factor for all the Pharmaceutical Industries. Acceleration of Virtual screening would provide an edge to save the resources as well as time required. Here, the effectual implementation of parallel architecture of CUDA and GP-GPU for the acceleration of Virtual screening will be discussed. The implementation is in CUDA programming models. This implementation tries to take maximum advantage of a GPU to give better solution in the process of drug discovery. The result which would be 213× speedup when implemented on CUDA GPU architecture to provide the better solution considering performance & cost ratio.