pyplif-hippos 0.1.0

No project description provided

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

Welcome to PyPLIF-HIPPOS's project page. 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.

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

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.

---

© Copyright 2020, Muhammad Radifar & Enade Perdana Istyastono