2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999 | 1998 | 1997 | 1996 | 1995 | 1994 | 1993 | 1992 | 1991 | 1990 | 1989 | 1988 | 1987 | 1986 | 1985 | 1984 | 1983 | 1982 | 1981 | 1980 | 1979 | 1978 | 1977 | 1976 | 1975 | 1974 | 1973 | 1972 | 1971 | 1970 | 1969 | 1968 | 1967 | 1966 | 1965 | 1964 | 1963 | 1962 | 1961 | 500 | 76 | 0

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