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84501_Enciso,M_2016.pdf (2.22 MB)

BioPPSy: An Open-Source Platform for QSAR/QSPR Analysis

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posted on 2023-02-10, 02:48 authored by M Enciso, N Meftahi, ML Walker, Brian SmithBrian Smith

The reliability of quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) models is often difficult to assess due to the problems of accessing the tools and data used to build the models. We present here BioPPSy, which aims to fill this gap by providing an easy-to-use open-source software platform. We demonstrate the program capabilities by calculating three key properties used in drug discovery, aqueous solubility, Caco-2 cell permeability and blood-brain barrier permeability. A comparison is made with a number of previously reported methods, taken from the literature, for each property. 

Funding

This work was supported financially through grants from Australian Research Council (DP130100998) and from the VLSCI's Life Sciences Computation Centre, a collaboration between The University of Melbourne, Monash University and La Trobe University, and an initiative of the Victorian Government, Australia.

History

Publication Date

2016-11-10

Journal

PLoS One

Volume

11

Issue

11

Article Number

e0166298

Pagination

11p.

Publisher

Public Library of Science

ISSN

1932-6203

Rights Statement

© 2016 Enciso et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

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