Accelerating turbo similarity searching on multi-cores and many-cores platforms

Abstract

Turbo Similarity Searching (TSS) is a two phases searching procedure that has been proven by previous works as one of the best searching method on chemical databases. TSS however consumes lots of computation time due to the number of searches and fusion carried out in the second phase of its procedure. Hence, TSS would not be able to cater the increase in the chemical database size due to this limitation. With the emergence of the parallel technology, this research looks into accelerating TSS on the widely-used many-cores i.e. the Graphics Processing Unit (GPU) and multi-cores platform. This would not only solve the computational time issue but also the cost as GPUs can be obtained at a lower cost. Hence, the implementation of TSS will help the medicinal chemist to execute the virtual screening in an accurate and fast manner. This study investigates the best possible method to parallelize TSS via experimentation of three parallel designs; two designs were implemented on GPU platform using the Compute Unified Device Architecture (CUDA) API namely CUDA 1 and CUDA 2 whilst one design was implemented on multi-core platform using OpenMP API. The CUDA 1 design had shown tremendous speedup and low GPU-memory utilization as compared to CUDA 2 design. In general observation, the parallel CUDA 1 was 131 times faster than sequential and 51 times faster than parallel OpenMP. This leads to the conclusion that CUDA 1 design as the best parallel design for TSS.