TMACC: Interpretable Correlation Descriptors for Quantitative Structure−Activity Relationships

Journal of Chemical Information and Modeling - Tập 47 Số 2 - Trang 626-634 - 2007
James L. Melville1, Jonathan D. Hirst1
1School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD, United Kingdom

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Tài liệu tham khảo

Cramer R. D., 1988, J. Am. Chem. Soc., 110, 67, 10.1021/ja00226a005

Hopfinger A. J., 1997, J. Am. Chem. Soc., 119, 10524, 10.1021/ja9718937

Melville J. L., 2004, Chem. Commun., 1410, 1411

Melville J. L., 2005, J. Chem. Inf. Model., 45, 981, 10.1021/ci050051l

Brown R. D., 1996, J. Chem. Inf. Comput. Sci., 36, 584, 10.1021/ci9501047

Klebe G., 1994, J. Med. Chem., 37, 46, 10.1021/jm00050a010

Pastor M., 2000, J. Med. Chem., 43, 3243, 10.1021/jm000941m

Moreau G., 1980, Nouv. J. Chim., 4, 60

Wagener M., 1995, J. Am. Chem. Soc., 117, 7775, 10.1021/ja00134a023

Sadowski J., 1996, Angew. Chem., Int. Ed. Engl., 34, 2677, 10.1002/anie.199526741

Bienfait B., 1997, J. Mol. Graphics Modell., 15, 215, 10.1016/S0263-7855(97)00078-7

Goodford P. J, 1985, J. Med. Chem., 28, 857, 10.1021/jm00145a002

Carosati E., 2005, Bioorg. Med. Chem. Lett., 13, 5591, 10.1016/j.bmc.2005.06.010

Cianchetta G., 2005, Bioorg. Med. Chem. Lett., 15, 3642, 10.1016/j.bmcl.2005.03.062

Sciabola S., 2005, J. Med. Chem., 48, 3767, 10.1021/jm049162m

Fernandez M., 2005, Mol. Simul., 31, 584

Prabhakar Y. S., 2005, Comb. Chem. High Throughput Screen., 8, 437, 10.2174/1386207054546531

Spycher S., 2005, J. Chem. Inf. Model., 45, 208, 10.1021/ci0497915

Rhodes N., 2006, J. Chem. Inf. Model., 46, 619, 10.1021/ci0503863

Sutherland J. J., 2004, J. Med. Chem., 47, 5554

Hurst J. R., 1996, Molecular Hologram QSAR. U.S. Patent 5,751,605

Gedeck P., 2006, J. Chem. Inf. Model., 46, 1936, 10.1021/ci050413p

DePriest S. A., 1993, J. Am. Chem. Soc., 115, 84, 10.1021/ja00066a004

Gohlke H., 2002, J. Med. Chem., 45, 4170

Böhm M., 1999, J. Med. Chem., 42, 477, 10.1021/jm981062r

Gasteiger J., 1980, Tetrahedron, 36, 22, 10.1016/0040-4020(80)80168-2

Wildman S. A., 1999, J. Chem. Inf. Comput. Sci., 39, 873, 10.1021/ci990307l

Hou T. J., 2004, J. Chem. Inf. Comput. Sci., 44, 275

Irwin J. J., 2005, J. Chem. Inf. Model., 45, 182

The Open Babel Package, version 2.0.0.http://openbabel.sourceforge.net/(accessed Dec 1, 2005).

Guha R., 2006, J. Chem. Inf. Model., 46, 998

Lib, 2005, http://sourceforge.net/projects/joelib/ (accessed

Rücker G., 2000, MATCH, 145, 149

Daylight Theory SMARTS - A, 2006, http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html (accessed

Daylight Theory SMILES, 2006, http://www.daylight.com/dayhtml/doc/theory/theory.smiles.html (accessed

Seel M., 1999, Quant. Struct.-Act. Relat., 18, 252, 10.1002/(SICI)1521-3838(199907)18:3<245::AID-QSAR245>3.0.CO;2-O

Wold S., 2001, Chemom. Intell. Lab. Syst., 58, 130

de Jong S., 1993, Chemom. Intell. Lab. Syst., 18, 63, 10.1016/0169-7439(93)85002-X

Witten I. H., 2005, Data Mining:  Practical Machine Learning Tools and Techniques, 2

Golbraikh A., 2002, Mol. Graphics Modell., 20, 276, 10.1016/S1093-3263(01)00123-1

Hawkins D. M., 2003, J. Chem. Inf. Comput. Sci., 43, 586, 10.1021/ci025626i

Hawkins D. M, 2004, J. Chem. Inf. Comput. Sci., 44, 12, 10.1021/ci0342472

Faber N. K. M, 1999, Chemom. Intell. Lab. Syst., 49, 89

Verdonk M. L., 2004, J. Chem. Inf. Model., 44, 806

Bender A., 2005, J. Chem. Inf. Model., 45, 1375, 10.1021/ci0500177

Sugimoto H., 1990, J. Med. Chem., 33, 1887, 10.1021/jm00169a008

Sugimoto H., 1992, J. Med. Chem., 35, 4548, 10.1021/jm00102a005

Sugimoto H., 1995, J. Med. Chem., 38, 4829, 10.1021/jm00024a009

Pan D. H., 2004, J. Med. Chem., 47, 3088