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Anneli Nordqvist, Jonas Nilsson, Tuulikki Lindmark, Alf Eriksson, Per Garberg, Mats Kihlén . A General Model for Prediction of Caco-2 Cell Permeability, QSAR Comb. Sci. 2004, 23(5), 303-310
46 compounds and their Observed logPapp values have been given in paper. "L-alanine" was retrieved as "Alanine", "AZT" as "Zidovudine", "L-Dopa" as "Levodopa" and "Methyl scopolamine" as "N-Methyl scopolamine" from ChemIDplus.
QSAR World - Datasets - Nordqvist
Oleg A. Raevsky, Valery I. Fetisov, Ellen P. Trepalina, James W. McFarland, and Klaus-J. Schaper. Quantitative Estimation of Drug Absorption in Humans for Passively Transported Compounds on the Basis of Their Physico-chemical Parameters, Quant. Struct.-Act. Relat. 2000, 19 (4), 366-374
Absorption Fraction (FA) values have been given for 32 compounds. These have been picked by the authors from Palm et. al. and Kansy et. al. averaging values for common compounds.
QSAR World - Datasets - Raevsky
Isabel Dorronsoro, Antonio Chana, Ma Inés Abasolo, Ana Castro, Carmen Gil, Manfred Stud, Ana Martinez, Dr.. CODES/Neural Network Model: a Useful Tool for in Silico Prediction of Oral Absorption and Blood-Brain Barrier Permeability of Structurally Diverse Drugs, QSAR Comb. Sci., 2004, 23(2-3), 89-98.
28 compounds and their % Bioavailable values are given in a table in the paper. "L-Dopa" was retrieved as Levodopa and "alpha-methyldopa" was retrieved as "Methyldopa" from ChemIDplus.
QSAR World - Datasets - Isabel
Katrin Palm, Patric Stenberg, Kristina Luthman, and Per Artursson. Polar Molecular Surface Properties Predict the Intestinal Absorption of Drugs in Humans, Pharm. Res. 1997, 14 (5), 568-571.
A total of 20 drugs and their oral drug absorption in humans (FA) values taken from the table given in the paper. "Phenazone" was retrieved as "Antipyrine" from ChemIDplus. In paper, values were given as ± s.d. In AMP file only the value (and not its s.d.) taken as end-point for modeling.
QSAR World - Datasets - Palm
Anwar M. Ghuloum, Carleton R. Sage, and Ajay N. Jain. Molecular Hashkeys: A Novel Method for Molecular Characterization and Its Application for Predicting Important Pharmaceutical Properties of Molecules, J. Med. Chem. 1999, 42(10), 1739 - 1748
20 drugs and their Fraction Absorbed (%) values have been obtained from a table in the paper.
QSAR World - Datasets - Ghuloum