BioPPSy: An Open-Source Platform for QSAR/QSPR Analysis.
Where this comes from
- Record sourced from PubMed, PMID 27832156.
- Also identified by DOI 10.1371/journal.pone.0166298 and PMC identifier 5104412.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
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/.
Medical subject headings
- Drug Discovery
- Quantitative Structure-Activity Relationship
- Software