• Widely used file formats of PDB, AMBER, and GROMACS are supported
• SSH feature enables the users to handle the transfer of large files from remote to
local HPC clusters and vice versa.
DPICT tool in its current version is able to manage big data of multiple trajectories as shown in Fig. 14. However, future versions would be targeted to reach
the goal of big data visualization.
Bioinformatics group at C-DAC has used the above tools on docking, simulations, and analytics for the drug repurposing studies for cancer protein. The details
of it have been described below.
6 Drug Repurposing Study Using Big data Analytics
The drug repositioning or repurposing is a strategy to find new action mechanism of
the FDA-approved drug for other disease protein than those for which it was
originally intended. The repositioned drug need not go through complete drug
development cycle of many years [54]. However, it can directly enter the preclinical
testing and clinical trials, thereby reducing risk, time, and costs. One of the
well-known examples of repurposed drug is sildenafil citrate (viagra), which was
repositioned from a common hypertension drug to a therapy for erectile dysfunction
[55, 56]. Similarly, use of off-label FDA-approved drugs for cancer medical
practice is also known and accounts for 50–75% of drugs or biologic therapies for
cancer in the USA [57, 58]. Owing to computational drug repurposing strategy, a
large number of receptors can be tested with already FDA-approved drug, thereby
Fig. 14 DPICT tool showing simultaneous multiple trajectory visualization
366
R. R. Joshi et al.
• SSH feature enables the users to handle the transfer of large files from remote to
local HPC clusters and vice versa.
DPICT tool in its current version is able to manage big data of multiple trajectories as shown in Fig. 14. However, future versions would be targeted to reach
the goal of big data visualization.
Bioinformatics group at C-DAC has used the above tools on docking, simulations, and analytics for the drug repurposing studies for cancer protein. The details
of it have been described below.
6 Drug Repurposing Study Using Big data Analytics
The drug repositioning or repurposing is a strategy to find new action mechanism of
the FDA-approved drug for other disease protein than those for which it was
originally intended. The repositioned drug need not go through complete drug
development cycle of many years [54]. However, it can directly enter the preclinical
testing and clinical trials, thereby reducing risk, time, and costs. One of the
well-known examples of repurposed drug is sildenafil citrate (viagra), which was
repositioned from a common hypertension drug to a therapy for erectile dysfunction
[55, 56]. Similarly, use of off-label FDA-approved drugs for cancer medical
practice is also known and accounts for 50–75% of drugs or biologic therapies for
cancer in the USA [57, 58]. Owing to computational drug repurposing strategy, a
large number of receptors can be tested with already FDA-approved drug, thereby
Fig. 14 DPICT tool showing simultaneous multiple trajectory visualization
366
R. R. Joshi et al.