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

Marta Enciso, Nastaran Meftahi, Michael L Walker and Brian J Smith

PLOS ONE, 2016, vol. 11, issue 11, 1-11

Abstract: 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. The software, including source code, current models and databases, is available from https://sourceforge.net/projects/bioppsy/.

Date: 2016
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
https://journals.plos.org/plosone/article?id=10.1371/journal.pone.0166298 (text/html)
https://journals.plos.org/plosone/article/file?id= ... 66298&type=printable (application/pdf)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:plo:pone00:0166298

DOI: 10.1371/journal.pone.0166298

Access Statistics for this article

More articles in PLOS ONE from Public Library of Science
Bibliographic data for series maintained by plosone ().