Abstract：
:We describe here our tool named PyPLIF HIPPOS, which was newly developed to analyze the docking results of AutoDock Vina and PLANTS. Its predecessor, PyPLIF (https://github.com/radifar/pyplif), is a molecular interaction fingerprinting tool for the docking results of PLANTS, exclusively. Unlike its predecessor, PyPLIF HIPPOS speeds up the computational times by separating the reference generation and docking analysis. PyPLIF HIPPOS also offers more options compared to PyPLIF. PyPLIF HIPPOS for Linux is stored as the Supporting Information in this application note and can be accessed in GitHub (https://github.com/radifar/PyPLIF-HIPPOS). Additionally, we present here the application of the tool in a retrospective structure-based virtual screening campaign targeting neuraminidase.
journal_name
J Chem Inf Modeljournal_title
Journal of chemical information and modelingauthors
Istyastono EP,Radifar M,Yuniarti N,Prasasty VD,Mungkasi Sdoi
10.1021/acs.jcim.0c00305subject
Has Abstractpub_date
2020-08-24 00:00:00pages
3697-3702issue
8eissn
1549-9596issn
1549-960Xjournal_volume
60pub_type
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