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GTC ON-DEMAND

Computational Biology & Chemistry
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Application of openACC to Computer Aided Drug Discovery software suite "Sanjeevini"
Abstract:
We will demonstrate the features and capabilities of OpenACC for porting and optimizing the ParDOCK docking module of the Sanjeevini suite for computer aided drug discovery developed at the HPC and Supercomputing Facility for Bioinformatics and Computational Biology at the Indian Institute of Technology Delhi. We have used OpenACC to efficiently port the existing C++ programming model of ParDOCK software with minimal code modifications to run on latest NVIDIA P100 GPU card. These code modifications and tuning resulted in a six times average speedup of improvements in turnaround time. By implementing openACC, the code is now able to sample ten times more ligand conformations leading to an increase in accuracy. The ACC ported ParDOCK code is now able to predict a correct pose of a protein-ligand interaction from 96.8 percent times, compared to 94.3 percent earlier (for poses under 1 A) and 89.9 percent times compared to 86.7 percent earlier (for poses under 0.5 A).
 
Topics:
Computational Biology & Chemistry, Performance Optimization, Genomics & Bioinformatics
Type:
Talk
Event:
GTC Silicon Valley
Year:
2018
Session ID:
S8188
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