BioPPSy: An Open-Source Platform for QSAR/QSPR Analysis.
Marta EncisoNastaran MeftahiMichael L WalkerBrian J SmithPublished in: PloS one (2016)
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/.
Keyphrases
- structure activity relationship
- blood brain barrier
- drug discovery
- molecular docking
- quality improvement
- high throughput
- high resolution
- mental health
- molecular dynamics
- endothelial cells
- systematic review
- data analysis
- big data
- single cell
- cell therapy
- cerebral ischemia
- electronic health record
- artificial intelligence
- brain injury
- subarachnoid hemorrhage