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pyBOILEDegg: a program to predict absorption/distribution characteristics of molecules in the human body through likelihood of gastrointestinal absorption and ability to cross the blood-brain-barrier.

Authors: Bruce F. Milne

Ref.: (2021)

Abstract: https://github.com/bfmilne/pyBOILEDegg The pyBOILEDegg program implements the Brain Or IntestinaL EstimateD absorption (BOILED-egg) method of Daina and Zoete [1] and calculates the topological polar surface area and WlogP for molecules provided in (multi-structure) SDF format. If the TPSA and WlogP values fall within eliptical regions of a scatter plot corresponding to the boundaries of the regression model derived in [1] the corresponding molecule is predicted to display suitable properties for gastrointestinal absorption and also potentially for brain access. [1] Daina, A. & Zoete, V. A BOILED-Egg To Predict Gastrointestinal Absorption and Brain Penetration of Small Molecules. ChemMedChem 11, 1117–1121 (2016).

DOI: http://doi.org/10.5281/zenodo.4725530