Predicting blood-brain transport of drugs: A computational approach

Pharmaceutical Research

Volumn 13, Issue 5, 1996, Pages 775-778

  Basak, Subhash C ^a   Gute, Brian D ^a   Drewes, Lester R ^b  

^a UNIVERSITY OF MINNESOTA DULUTH   (United States)

^b UNIVERSITY OF MINNESOTA MEDICAL SCHOOL   (United States)

Author keywords

Brain uptake; Central nervous system; Hydrogen bonding; Lipophilicity; Molecular similarity; Nonempirical parameters

Indexed keywords

ANTIHISTAMINIC AGENT; APOMORPHINE; ASTEMIZOLE; ATENOLOL; CARMOXIROLE; CHLORPROMAZINE; CLONIDINE; DESIPRAMINE; DOMPERIDONE; DOXYLAMINE; EBASTINE; FLUPENTIXOL; FUROSEMIDE; HALOPERIDOL; IMIPRAMINE; LOPERAMIDE; MEQUITAZINE; NALTREXONE; PERPHENAZINE; PIRENZEPINE; PROMETHAZINE; ROXINDOLE; SALBUTAMOL; TAMITINOL; TERFENADINE; THIOPENTAL; THIORIDAZINE;

ARTICLE; BLOOD BRAIN BARRIER; COMPUTER MODEL; DISCRIMINANT ANALYSIS; DRUG DISTRIBUTION; DRUG STRUCTURE; DRUG TRANSPORT; DRUG UPTAKE; HYDROGEN BOND; LIPOPHILICITY; PREDICTION; PRIORITY JOURNAL;

BLOOD-BRAIN BARRIER; MODELS, CHEMICAL; PHARMACOKINETICS;

EID: 0029938236     PISSN: 07248741     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1016064003554     Document Type: Article

References (15)

1. H. Chadha, M. H. Abraham, R. C. Mitchell. Correlation and prediction of blood-brain distribution. Proceedings of an International Conference on the New Concept of a Blood-Brain Barrier, London, 4-5 July 1994.
2. S. C. Basak, G. D. Grunwald. Estimation of lipophilicity from structural similarity, New J. Chem. 19:231-237 (1995).
3. S. C. Basak, G. D. Grunwald. Molecular similarity and estimation of molecular properties, J. Chem. Inf. Comput. Sci. 35:366-372 (1995).
4. S. C. Basak, G. D. Grunwald. Use of graph theoretic parameters in risk assessment of chemicals, Toxicol. Lett. 79:239-250 (1995).
5. S. C. Basak, B. D. Gute. Use of graph-theoretic parameters in predicting inhibition of microsomal p-hydroxylation of aniline by alcohols: a molecular similarity approach. Proceedings of the Hazardous Waste and Public Health: International Congress on the Health Effects of Hazardous Waste, Princeton Scientific Publishing Co., Inc., in press (1996).
6. S. C. Basak, B. D. Gute, G. D. Grunwald. Estimation of normal boiling points of haloalkanes using molecular similarity, Croat. Chem. Acta in press (1996).
7. A. Seelig, R. Gottschlich, R. M. Devant. A method to determine the ability of drugs to diffuse through the blood-brain barrier, Proc. Nat. Acad. Sci., USA 91:68-72 (1994).
8. S. C. Basak. Use of molecular complexity indices in predictive pharmacology and toxicology: a QSAR approach, Med. Sci. Res. 15:605-609 (1987).
9. S. C. Basak, G. D. Grunwald. Predicting genotoxicity of chemicals using nonempirical parameters. Proceedings of the International Cancer Congress. New Delhi (India), 30 Oct.-5 Nov., 1994, pp. 413-416.
10. S. C. Basak. H-BOND: A program for calculating hydrogen-bonding parameter. University of Minnesota, Duluth, 1988.
11. A. Leo, D. Weininger. CLOGP, version 3.2 user refernce manual, Pomona Medicinal Chemistry Project, Pomona College, Claremont, CA. Distributed by Daylight Chemical Information Systems, Inc., 1984.
12. S. C. Basak, D. K. Harriss, V. R. Magnuson. POLLY 2.3: Copyright of the University of Minnesota, 1988.
13. X. Ou, Y. Ouyang, E. J. Lien. Examination of quantitative relationship of partition coefficient (LogP) and molecular weight, dipole moment and hydrogen bond capability of miscellaneous compounds, J. Mol. Sci. 4:89-95 (1986).
14. SAS Institute, Inc. In SAS/STAT User's Guide, Release 6.03 ed., SAS Institute Inc., Cary, NY, 1988, chapters 16, 31, pp. 359-448, 909-922.
15. E. J. Lien. Structure-activity relationships and drug disposition, Ann. Rev. Pharmacol. Toxicot. 21:31-61 (1981).