Abstract
Prediction of human intestinal absorption (HIA) is a major goal in the development of oral drugs. The application of combinatorial chemistry methods to drug discovery has dramatically increased the demand for rapid and efficient models for estimating HIA and other biopharmaceutical properties. While experimental methods for measurement of intestinal absorption have been developed and are used widely, computational approaches provide an attractive alternative.
This is a preview of subscription content, log in via an institution.
Buying options
Tax calculation will be finalised at checkout
Purchases are for personal use only
Learn about institutional subscriptionsPreview
Unable to display preview. Download preview PDF.
References
M.H. Abraham, H.S. Chadha, R.C. Mitchell, Hydrogen bonding. 33. Factors that influence the distribution of solutes between blood and brain, J. Pharm. Sci. 83: 1257 (1994).
S.C. Basak, B.D. Gute, E.R. Drewes, Predicting blood-brain transport of drugs: a computational approach. Pharm. Res., 13: 775 (1996).
R.O. Potts and R.H. Guy, A predictive algorithm for skin permeability: the effects of molecular size and hydrogen bond activity, Pharm. Res. 12: 1628 (1995).
C.B. Lucasius and G. Kateman, Understanding and using genetic algorithms part 1. concepts, properties and context, Chemom. ‘Well. Lab. Sys. 19: 1 (1993).
L. Xu, J.W. Ball, S.L. Dixon, P.C. Jura, Quantitative structure-activity relationships for toxicity of phenols using regression analysis and computational neural networks, Environ. Toxicol. Chem. 13: 841 (1994).
Hypercube, Inc. 1115 NW 4th Street, Gainsville, FL 32601–4256.
J. Sadowski and J. Gasteiger, From atoms to bonds to three-dimensional atomic coordinates: automatic model builders, Chem. Rev. 93: 2567 (1993).
M. D. Wessel, P. C. Jars, J. W. Tolan, S. M. Muskat, Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure, Jour. Chem. Inf. Comput. Sei. 38: 726 (1998).
MDL Information Systems, Inc. 14600 Catalina Street, San Leandro, CA 94577
G.A. Sello, New definition of functional groups and a general procedure for their identification in organic structures, J. Am. Chem. Soc. 114: 3306 (1992).
Computer-Assisted Development of Quantitative Structure-Property Relationships and Design of Feature Selection Routines; Wessel, M. D.; Ph. D. Dissertation, The Pennsylvania State University, 1997; Chapter 3.
D.J. Livingstone and T. Manallack, Statistics using neural networks: chance effects, J. Med. Chem. 36: 1295 (1993).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2000 Springer Science+Business Media New York
About this chapter
Cite this chapter
Wessel, M.D., Jurs, P.C., Tolan, J.W., Muskal, S.M. (2000). Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure. In: Gundertofte, K., Jørgensen, F.S. (eds) Molecular Modeling and Prediction of Bioactivity. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-4141-7_30
Download citation
DOI: https://doi.org/10.1007/978-1-4615-4141-7_30
Publisher Name: Springer, Boston, MA
Print ISBN: 978-1-4613-6857-1
Online ISBN: 978-1-4615-4141-7
eBook Packages: Springer Book Archive