5.1 Hydrogen Bond Big data Analytics Tool (HBAT)
The molecular dynamics (MD) simulations generate large trajectories which would
be in the size of GBs to TBs depending on the size of the molecule and length of the
simulation time. Many of the MD simulations use explicit solvation models in
which water molecules are added explicitly to the solute to mimic the natural
system. This increases the size of the system drastically in terms of number of
atoms, and the analysis of such system becomes more compute intensive, iterative,
and time-consuming. There are various analysis programs (ptraj, cpptraj [38],
VMD [39], etc.) available corresponding to the different MD simulation packages.
Fig. 7 Schematic representation of role of Hadoop and MapReduce paradigm in drug discovery
process
Turbo Analytics: Applications of Big Data and HPC in Drug …
357
The molecular dynamics (MD) simulations generate large trajectories which would
be in the size of GBs to TBs depending on the size of the molecule and length of the
simulation time. Many of the MD simulations use explicit solvation models in
which water molecules are added explicitly to the solute to mimic the natural
system. This increases the size of the system drastically in terms of number of
atoms, and the analysis of such system becomes more compute intensive, iterative,
and time-consuming. There are various analysis programs (ptraj, cpptraj [38],
VMD [39], etc.) available corresponding to the different MD simulation packages.
Fig. 7 Schematic representation of role of Hadoop and MapReduce paradigm in drug discovery
process
Turbo Analytics: Applications of Big Data and HPC in Drug …
357