Indian Journal of Science and Technology
DOI: 10.17485/ijst/2018/v11i40/130856
Year: 2018, Volume: 11, Issue: 40, Pages: 1-5
Original Article
K. Abhishek1* and S. Balaji2
1 Department of Information Science and Engineering, Jain University, Jyothy Institute of Technology, Tataguni, Off Kanakapura Road, Bengaluru – 560082, Karnataka, India; [email protected]
2 Centre for Incubation, Innovation, Research and Consultancy, Jyothy Institute of Technology, Tataguni, Off Kanakapura Road, Bengaluru – 560082, Karnataka, India; [email protected]
*Author for correspondence
K. Abhishek,
Department of Information Science and Engineering, Jain University, Jyothy Institute of Technology, Tataguni, Off Kanakapura Road, Bengaluru – 560082, Karnataka, India; [email protected]
Objectives: Molecular docking is widely used for molecular level recognition of leads and compounds which might be useful in the drug discovery domain. Docking is done in order to predict the binding mode and binding affinity of a complex which is formed by two or more constituent molecules with known structure. Objective is to find out the best available techniques in the docking domain. Methodology: We use Hex tool to simulate the various parameters and find out the bottlenecks. Fast Fourier Transform (FFT) and Spherical Polar Transformations (SPT) are applied to study the docking process. Findings: Various performance bottlenecks and parameter effect on the simulation. Improvements: It is observed that GPU optimization is possible by using FFT and SPT. The ligand space considered was limited to shape complementary. This could be considered for future e work.
Keywords: Docking, Drug discovery, Heterogeneous Parallel Processing, Simulation
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