Welcome to PyPLIF HIPPOS’s documentation!

PyPLIF HIPPOS: A Molecular Interaction Fingerprinting Tool for Docking Results of AutoDock Vina and PLANTS

Icons made by Freepik from Flaticon is licensed by CC 3.0 BY

Icons made by Freepik from www.flaticon.com is licensed by CC 3.0 BY

Welcome to PyPLIF-HIPPOS’s documentation. PyPLIF-HIPPOS is an upgraded version of PyPLIF (Python-based Protein-Ligand Interaction Fingerprinting), a tool for molecular docking post-analysis. It will translate the 3D coordinates of both ligand(s) (generated from docking simulation) and protein into a series of interaction bitstring (also known as Interaction Fingerprint) (see image below). HIPPOS (/ˌhipoʊz/) is a recursive acronym of HIPPOS Is PyPLIF On Steroids. From this point forward, PyPLIF-HIPPOS is simplified to HIPPOS.

Compared to PyPLIF, HIPPOS is not only faster and able to generate more customized interaction bitstring, but also supports both PLANTS & VINA! More over, unlike its predecessor it is (far) more well-documented.

Table of Content Abstract Graphic JCIM

Reprinted with permission from https://doi.org/10.1021/acs.jcim.0c00305. Copyright 2020 American Chemical Society.

PyPLIF output from PyPLIF publication

Illustration by Radifar et al (2013) from Bioinformation.net is licensed by CC 4.0 BY

Citing HIPPOS

If you are using HIPPOS please cite this paper:

Istyastono, E., Radifar, M., Yuniarti, N., Prasasty, V. and Mungkasi, S., 2020. PyPLIF HIPPOS: A Molecular Interaction Fingerprinting Tool for Docking Results of AutoDock Vina and PLANTS. Journal of Chemical Information and Modeling. https://doi.org/10.1021/acs.jcim.0c00305

Acknowledgment

This project has received funding from the Indonesian National Research and Innovation Agency under grant agreement No. 807.7/LL5/PG/2020. This project has been restructured based on the MOLSSI Computational Molecular Science Python Cookiecutter version 1.3, and benefited greatly from MOLSSI Python Package Development Best Practices workshop.

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