1 |
C. Hansch, P. P. Maloney, T. Fujita and R. M. Muir, "Correlation of biological activity of phenoxyacetic acids with Hammett substituent constants and partition coefficients", Nature, Vol. 194, pp. 178, 1962.
|
2 |
T. Fujita, J. Iwasa and C. Hansch, "A new substituent constant, , derived from partition coefficients", J. Am. Chem. Soc., Vol. 86, pp. 5175-5180, 1964.
DOI
|
3 |
C. Hansch, and A. Leo, Exploring QSAR, Fundamentals and Applications in Chemistry and Biology, ACS Professional Reference Book, American Chemical Society, Washington, DC, 1995.
|
4 |
R. D. Cramer III, D. E. Patterson and J. D. Bunce, "Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins", J. Am. Chem. Soc., Vol. 110, pp. 5959-5967, 1988.
DOI
ScienceOn
|
5 |
P. Goodford, "Multivariate characterization of molecules for QSAR analysis", J. Chemometr., Vol. 10, pp. 107-117, 1996.
DOI
|
6 |
G. Cruciani and K. A. Watson, "Comparative molecular field analysis using GRID force-field and GOLPE variable selection methods in a study of inhibitors of glycogen phosphorylase b", J. Med. Chem., Vol. 37, pp. 2589-2601, 1994.
DOI
ScienceOn
|
7 |
GOLPE 4.0, Multivariate Infometric Analysis, Perugia, Italy, 1998.
|
8 |
G. Klebe, U. Abraham and T. Mietzner, "Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity", J. Med. Chem., Vol. 37, pp. 4130-4146, 1994.
DOI
ScienceOn
|
9 |
W. J. Dunn, S. Wold, V. Edlund, S. Hellherg and J. Gasteiger, "Multivariate structure-activity relationships between data from a battery of biological tests and an ensemble of chemical descriptors: The PLS method", Quant. Struct.-Act. Relat., Vol. 3, pp. 131-137, 1984.
DOI
|
10 |
S. Wold, M. Sjostrom, and L. Eriksson, "PLS-regression: a basic tool of chemometrics", Chemom. Intell. Lab. Syst., Vol. 58, pp. 109-130, 2001.
DOI
ScienceOn
|
11 |
R. D. Cramer III, "Partial least squares (PLS): its strengths and limitations", Perspect. Drug Discovery Des., Vol. 1, pp. 269-278, 1993.
DOI
|
12 |
S. Sogawa, Y. Nihro, H. Ueda, A. Izumi, T. Miki, H. Matsumoto and T. Satoh, "3, 4-Dihydroxychalcones as potent 5-lipoxygenase and cyclooxygenase inhibitors", J. Med. Chem., Vol. 36, pp. 3904-3909, 1993.
DOI
ScienceOn
|
13 |
S. H. R. SYBYL8.1; Tripos Inc. St. Louis, MO 63144 USA.
|
14 |
Stewart, J. J. P. MOPAC2009, Stewart Computational Chemistry, Colorado Springs, CO, USA, HTTP://OpenMOPAC.net
|
15 |
R. D. Cramer III, "Topomer CoMFA: a design methodology for rapid lead optimization", J. Med. Chem., Vol. 46, pp. 374-388, 2003.
DOI
ScienceOn
|
16 |
R. J. Jilek and R. D. Cramer III, "Topomers: a validated protocol for their self-consistent generation", J. Chem. Inf. Comput. Sci., Vol. 44, pp. 1221-1227, 2004.
DOI
ScienceOn
|
17 |
R. D. Cramer, R. D. Clark, D. E. Patterson and A. M. Ferguson, "Bioisosterism as a molecular diversity descriptor: steric fields of single "topomeric" conformers", J. Med. Chem., Vol. 39, pp. 3060-3069, 1996.
DOI
ScienceOn
|