QAbsorb is a software designed to help scientist in the prediction of natural product passive permeability. The software is writen in python language and the graphic interface is developed in PyQt5. Starting from the RDKit molecular descriptors, scikit-learn statistical engine and natural producs databases, QAbsorb actually is able to predict:
- Gastrointestinal passive permeability (PAMPA-HMD model) [1]
[1] QAbsorb: a reliable chemoinformatic tool for in silico prediction of passive intestinal permeability of Natural Products based on PAMPA permeability assay (in preparation)
QAbsorb was developped by Giuseppe Marco Randazzo, PhD and is distributed under license GPLv3.
However the natural products database is properto of the Phytochemistry and Bioactive Natural products group part of the University of Geneva.
Requrements:
- Python >= 3.x.x
- PyQt5
- RDKit
- Scikit-Learn >= 18.x
How to install:
- pip install jsonpickle
- pip install PyQt5
- pip install scikit-learn
- install rdkit with python support (i.e. homebrew osx: brew install rdkit; fedora: dnf install rdkit-python; window use Anaconda )
- git clone https://github.com/gmrandazzo/QAbsorb.git
- python QAbsorb/src/main.py Good luck!