Abstract:
:There is a continuing need to hasten and improve protein-ligand docking to facilitate the next generation of drug discovery. As the drug-like chemical space reaches into the billions of molecules, increasingly powerful computer systems are required to probe, as well as tackle, the software engineering challenges needed to adapt existing docking programs to use next-generation massively parallel processing systems. We demonstrate docking setup using the wrapper code approach to optimize the DOCK program for large-scale computation as well as docking analysis using variance and promiscuity as examples. Wrappers provide faster docking speeds when compared with the naive multi-threading system MPI-DOCK, making future endeavors in large-scale docking more feasible; in addition, eliminating highly variant or promiscuous compounds will make databases more useful.
journal_name
Drug Discov Todayjournal_title
Drug discovery todayauthors
Trager RE,Giblock P,Soltani S,Upadhyay AA,Rekapalli B,Peterson YKdoi
10.1016/j.drudis.2016.06.023subject
Has Abstractpub_date
2016-10-01 00:00:00pages
1672-1680issue
10eissn
1359-6446issn
1878-5832pii
S1359-6446(16)30241-0journal_volume
21pub_type
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