BioPPSy: An Open-Source Platform for QSAR/QSPR Analysis.
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/.
Department of Chemistry and Physics, La Trobe Institute for Molecular Science, La Trobe University, Victoria 3086, Australia.
Marta
M
Enciso
Department of Chemistry and Physics, La Trobe Institute for Molecular Science, La Trobe University, Victoria 3086, Australia.
Nastaran
N
Meftahi
Department of Chemistry and Physics, La Trobe Institute for Molecular Science, La Trobe University, Victoria 3086, Australia.
Michael L
ML
Walker
Department of Chemistry and Physics, La Trobe Institute for Molecular Science, La Trobe University, Victoria 3086, Australia.
Brian J
http://orcid.org/0000-0003-0498-1910
BJ
Smith
D001812:Blood-Brain Barrier / Q000378:metabolism; D018938:Caco-2 Cells; D055808:Drug Discovery / Q000379:methods*; D006801:Humans; D020407:Internet; D008954:Models, Biological; D010539:Permeability; D010599:Pharmacokinetics; D021281:Quantitative Structure-Activity Relationship; D012984:Software; D012995:Solubility; D014867:Water / Q000737:chemistry
D014867:Water