Jurs Research Group

QSAR Methodology (PDF)
Descriptor References
Descriptor Codes
Tutorial (PDF, DOC)
D.T. Stanton and P.C. Jurs. Development and use of charged partial surface area structural descriptors in computer assissted quantitative structure property relationship studies. Anal. Chem., 62:2323-2329, 1990.
S. Liu, C. Cao, and Z. Li. Approach to estimation and prediction for normal boiling point (nbp) of alkanes based on a novel molecular distance edge (mde) vector, lambda. J. Chem. Inf. Comput. Sci., 38:387-394, 1998.
L.B. Kier. A shape index from molecular graphs. Quant. Struct.-Act. Relat. Pharmacol.,Chem. Biol., 4(3):109-116, 1985.
L.B. Kier. Shape indexes for orders one and three from molecular graphs. Quant. Struct.-Act. Relat. Pharmacol.,Chem. Biol, 5:1-7, 1986.
L.B Kier. Distinguishing atom differences in a molecular graph index. Quant. Struct.-Act. Relat. Pharmacol.,Chem. Bio, 5:7-12, 1986.
M. Randic. Comput. Chem., 3:5, 1979.
H. Wiener. J. Am. Chem. Soc., 69:17, 1947.
L.B. Kier, L.H. Hall, and W.J. Murray. Molecular connectivity i: Relationship to local anasthesia. J. Pharm. Sci., 64:1971-1974, 1975.
L.B. Kier and L.H Hall. Molecular Connectivity in Structure Activity Analysis. Research Studies Press Ltd., John Wiley & Sons, 1986.
L.B. Kier and L.H. Hall. Molecular connectivity vii: Specific treatment to heteroatoms. J. Pharm. Sci., 65:1806-1809, 1976.
A.T. Balaban. Higly discriminating distance based topological index. Chem. Phys. Lett., 89:399-404, 1982.
L.B. Kier and L.H. Hall. Molecular Connectivity in Chemistry and Drug Research. Academic Press, New York, 1976.
H. Goldstein. Classical Mechanics. Addison Wesley, Reading, MA, 1950.
M. Randic. On molecular idenitification numbers. J. Chem. Inf. Comput. Sci., 24:164-175, 1984.
S. Gupta, M. Singh, and A.K. Madan. Superpendentic index: A novel topological descriptor for predicting biological activity. J. Chem. Inf. Comput. Sci., 39:272-277, 1999.
V. Sharma, A. Goswami, and A.K. Madan. Eccentric Connectivity Index: A Novel Highly Discriminating Topological Descriptor for Structure - Property and Structure - Activity Studies J. Chem. Inf. Comput. Sci., 37(2):273-282, 1998.
N. Trinajistic and S. Nikolic. J. Math. Chem., 3:299-309, 1989.
N. Trinajstic. J. Chromatogr., 540:430-440, 1991.
G.C. Pimentel and A.L. McClellan. The Hydrogen Bond. Reinhold Pub. Corp., New York, 1960.
S.N. Vinogradov and R.H. Linnell. Hydrogen Bonding. Van Nostrand Reinhold, New York, 1971.
K.J. Miller and J.A. Savchik. A new empirical method to calculate average emiprical polarizabilities. J. Am. Chem. Soc., 101(24):7206-7213, 1979.
A.I. Vogel. A Textbook of Organic Chemistry. Chaucer, 1977.
R.S. Pearlman. Physical Chemical Properties of Drugs, chapter Molecular Surface Area and Volumes and their Use in Structure/Activity Relationships. Marcel Drekker, Inc., New York, 1980.
R.S. Pearlman. QCPE Bull., 1:16, 1981.
T.R. Stouch and P.C. Jurs. J. Chem. Inf. Comput. Sci., 26:4-12, 1986.
R.H. Rohrbaugh and P.C Jurs. Molecular shape and prediction of high performace liquid chromatographic retention indices of polycyclic aromatic hydrocarbons. Anal. Chem., 59:1048, 1987.