Abstract
The discovery of a new medicine is a complex and costly process, in which the role of chance and fortuitous observation is often predominant. Substantial effort has been afforded to rationalise the discovery process as much as possible. The methodologies relevant to rational drug design (according to international terminology) are today omnipresent as much in academic research centres as in industry.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
ANFINSEN C., REDFIELD R. (1956) Protein structure in relation to function and biosynthesis. Adv. Protein Chem. 48: 1-100
AUDRY E., DUBOST J.P., COLLETER J.C., DALLET P. (1986) Le potentiel de lipophilie moléculaire, nouvelle méthode d’approche des relations structure-activité. Eur. J. Med. Chem. 21: 71-72
BROTO P., MOREAU G., VANDYCKE C. (1984) Molecular structures: perception, autocorrelation descriptor and SAR studies. Eur. J. Med. Chem. 19: 71-78
CONNOLLY M.L. (1985) Computation of molecular volume. J. Am. Chem. Soc. 107: 1118-1124
FUJITA T., HANSCH C. (1967) Analysis of the structure-activity relationship of the sulfonamide drugs using substituent constants. J. Med. Chem. 10: 991-1000
GRASSY G., CALAS B., YASRI A., LAHANA R., WOO J., IYER S., KACZOREK M., FLOC’H R., BUELOW R. (1998) Computer-assisted rational design of immunosuppressive compounds. Nat. Biotechnol. 16: 748-752
HANSCH C., LIEN E.J., HELMER F. (1968) Structure-activity correlations in the metabolism of drugs. Arch. Biochem. Biophys. 128: 319-330
HANSCH C., MALONEY P.P., FUJITA T., MUIR R.M. (1962) Correlation of Biological Activity of Phenoxyacetic Acids with Hammett Substituent Constants and Partition Coefficients. Nature 194: 178-180
HANSCH C., MUIR R.M. (1961) Electronic effect of substituents on the activity of phenoxyacetic acids. In Plant growth regulation, Iowa State University Press: 431
HANSCH C., MUIR R.M. (1951) Relationship between structure and activity in the substituted benzoic and phenoxyacetic acids. Plant Physiol. 26: 369-374
KAMLET M., DOHERTY R., ABBOUD, J.L., ABRAHAM M., TAFT R. (1986) Linear solvation energy relationships: 36. molecular properties governing solubilities of organic nonelectrolytes in water. J. Pharm. Sci. 75: 338-349
KIER L.B., HALL L.H., MURRAY W.J., RANDIC M. (1975) Molecular connectivity. I: Relationship to nonspecific local anesthesia. J. Pharm. Sci. 64: 1971-1974
MEYER H.H. (1899) Theorie der Alkoholnarkose. Arch. Exp. Pathol. Pharmakol. 42: 109-118
MEYER H.H. (1901) Zur Theorie der Alkoholnarkose. III. Der Einfluss wechselender Temperatur auf Wikungs-starke and Teilungs Koefficient der Nalkolicka. Arch. Exp. Pathol. Pharmakol. 154: 338-346
OVERTON C.E. (1901) Studien uber Narkose, zugleich ein Beitrag zur allgemeinen Pharmakologie. Fisher, Jena, Allemagne
REKKER R.F. (1977) The hydrophobic fragment constant. Elsevier, New York, USA
VAN DE WATERBEEMD H., TESTA B., CARRUPT P.A., TAYAR N. (1989) Multivariate data analyses of QSAR parameters. Prog. Clin. Biol. Res. 291: 123-126
WILSON L.Y., FAMINI G.R. (1991) Using theoretical descriptors in quantitative structureactivity relationships: some toxicological indices. J. Med. Chem. 34: 1668-1674
YALKOWSKY S.H., VALVANI S.C. (1980) Solubility and partitioning. I: solubility of nonelectrolytes in water. J Pharm. Sci. 69: 912-922
YOUNG R.C., MITCHELL R.C., BROWN T.H., GANELLIN C.R., GRIFFITHS R., JONES M., RANA K.K., SAUNDERS D., SMITH I.R., SORE N.E. (1988) Development of a new physicochemical model for brain penetration and its application to the design of centrally acting H2 receptor histamine antagonists. J. Med. Chem. 31: 656-671
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2011 Springer-Verlag Berlin Heidelberg
About this chapter
Cite this chapter
Grassy, G., Chavanieu, A. (2011). Molecular Lipophilicity: A Predominant Descriptor for QSAR. In: MARECHAL, E., Roy, S., Lafanechère, L. (eds) Chemogenomics and Chemical Genetics. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-19615-7_12
Download citation
DOI: https://doi.org/10.1007/978-3-642-19615-7_12
Published:
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-19614-0
Online ISBN: 978-3-642-19615-7
eBook Packages: Chemistry and Materials ScienceChemistry and Material Science (R0)