Artificial neural networks and genetic algorithms in QSAR

Journal of Molecular Structure: THEOCHEM - Tập 622 Số 1-2 - Trang 71-83 - 2003
Ştefan P. Niculescu1
1479-5 Woodview Road, Burlington, Ont., Canada L7N 2Z9

Tóm tắt

Từ khóa


Tài liệu tham khảo

Hertz, 1991

Masters, 1993

Bishop, 1995

Ripley, 1996

Aleksander, 1990

Beale, 1990

Dayhoff, 1990

Hecht-Nielsen, 1990

Muller, 1990

Orchard, 1991

Zurada, 1992

Rao, 1993

Wasserman, 1993

Fausett, 1994

Haykin, 1994

Zupan, 1999

Kaiser, 1997, Water Qual. Res. J. Can., 32, 637, 10.2166/wqrj.1997.037

Michie, 1994

Balakrishnan, 1994, Psychometrika, 59, 509, 10.1007/BF02294390

Joseph, 1992, Comput. Chem. Engng, 16, 413, 10.1016/0098-1354(92)80057-G

Lucic, 1999, J. Chem. Inf. Comput. Sci., 39, 121, 10.1021/ci980090f

Aoyama, 1990, J. Med. Chem., 33, 905, 10.1021/jm00165a004

Aoyama, 1990, J. Med. Chem., 33, 2583, 10.1021/jm00171a037

Andrea, 1991, 209

Aoyama, 1991, Chem. Pharm. Bull., 39, 358, 10.1248/cpb.39.358

Aoyama, 1991, Chem. Pharm. Bull., 39, 372, 10.1248/cpb.39.372

de Saint Laumer, 1991, 479

Hirst, 1992, Biochemistry, 31, 7211, 10.1021/bi00147a001

Doucet, 1998, SAR QSAR Environ. Res., 8, 249, 10.1080/10629369808039143

Gagné, 1997, Chemosphere, 35, 1343, 10.1016/S0045-6535(97)00178-1

Domine, 1997, J. Chem. Inf. Comput. Sci., 37, 10, 10.1021/ci960376p

Wienke, 1996, 119

Hirst, 1994, J. Comput. Aided Mol. Des., 8, 405, 10.1007/BF00125375

Hirst, 1994, J. Comput. Aided Mol. Des., 8, 421, 10.1007/BF00125376

Homik, 1989, Neural Networks, 2, 359, 10.1016/0893-6080(89)90020-8

Manallack, 1992, Med. Chem. Res., 2, 181

Livingstone, 1993, J. Med. Chem., 36, 1295, 10.1021/jm00061a023

Schüürmann, 1994, Environ. Toxicol. Chem., 13, 743

Tetko, 1995, J. Chem. Inf. Comput. Sci., 35, 826, 10.1021/ci00027a006

Devillers, 2000, Toxicol. Meth., 10, 69, 10.1080/105172300242562

Zitko, 1991, Chemosphere, 23, 305, 10.1016/0045-6535(91)90186-H

Chambon, 1993, Quant. Struct.–Act. Relat., 12, 49, 10.1002/qsar.19930120108

Devillers, 1993, SAR QSAR Environ. Res., 1, 161, 10.1080/10629369308028827

Domine, 1993, SAR QSAR Environ. Res., 1, 211, 10.1080/10629369308028829

Devillers, 1996, 65

Rorijie, 1995, SAR QSAR Environ. Res., 4, 219, 10.1080/10629369508032982

Xu, 1994, Environ. Toxicol. Chem., 13, 841, 10.1002/etc.5620130520

Devillers, 1995, SAR QSAR Environ. Res., 4, 29, 10.1080/10629369508234012

Zakarya, 1996, SAR QSAR Environ. Res., 5, 269, 10.1080/10629369608031716

Kaiser, 1997, Water Qual. Res. J. Can., 32, 637, 10.2166/wqrj.1997.037

Zakarya, 1997, SAR QSAR Environ. Res., 6, 181, 10.1080/10629369708033251

Devillers, 1999, SAR QSAR Environ. Res., 10, 61, 10.1080/10629369908039166

Devillers, 2000, SAR QSAR Environ. Res., 11, 25, 10.1080/10629360008033227

Devillers, 2001, SAR QSAR Environ. Res., 11, 397, 10.1080/10629360108035361

Villemin, 1994, J. Chem. Inf. Comput. Sci., 34, 1288, 10.1021/ci00022a010

Brinn, 1993, Chem. Engng Res. Des., 71-A3, 337

Brinn, 1993, SAR QSAR Environ. Res., 1, 169, 10.1080/10629369308028828

Ghoshal, 1993, Bioorg. Med. Chem. Lett., 3, 329, 10.1016/S0960-894X(01)80903-3

Ghoshal, 1993, Indian J. Chem., 32B, 1045

Andrea, 1991, J. Med. Chem., 34, 2824, 10.1021/jm00113a022

Suzuki, 1995, Pharm. Sci., 1, 297

Tang, 1995, Zhongguo Yaoli Xuebao, 16, 26

Li, 1996, Yaoxue Xuebao, 31, 38

Maddalena, 1996, Expert Opin. Ther. Pat., 6, 239, 10.1517/13543776.6.3.239

Hosseini, 1997, J. Chem. Inf. Comput. Sci., 37, 1129, 10.1021/ci9700384

Maddalena, 1995, J. Med. Chem., 38, 715, 10.1021/jm00004a017

Livingstone, 1991, J. Mol. Graph., 9, 115, 10.1016/0263-7855(91)85008-M

Livingstone, 1996, 157

Manallack, 1996, 177

Chastrette, 1991, Eur. J. Med. Chem., 26, 829, 10.1016/0223-5234(91)90010-K

Chastrett, 1993, SAR QSAR Environ. Res., 1, 221, 10.1080/10629369308028830

Chastrett, 1996, 83

Devillers, 1996, 97

Specht, 1988, Proc. IEEE Int. Conf. Neural Networks, 1, 525, 10.1109/ICNN.1988.23887

Specht, 1990, Neural Networks, 3, 109, 10.1016/0893-6080(90)90049-Q

Meisel, 1972

Niculescu, 1998, Water Qual. Res. J. Can., 33, 153, 10.2166/wqrj.1998.009

Kaiser, 1999, Chemosphere, 38, 3237, 10.1016/S0045-6535(99)00553-6

Niculescu, 2000, Arch. Environ. Toxicol. Chem., 39, 289, 10.1007/s002440010107

Kaiser, 2001, Environ. Toxicol. Chem., 20, 420, 10.1002/etc.5620200225

Kaiser, 2002, SAR QSAR Environ. Res., 13, 57, 10.1080/10629360290002217

Niculescu, 2001, Quant. Struct.–Act. Relat., 20, 223, 10.1002/1521-3838(200110)20:3<223::AID-QSAR223>3.0.CO;2-D

Kaiser, 2001, Water Qual. Res. J. Can., 36, 619, 10.2166/wqrj.2001.033

Mackay, 1995, Comput. Neural Syst., 6, 469, 10.1088/0954-898X/6/3/011

Neal, 1996

Burden, 1999, J. Med. Chem., 42, 3183, 10.1021/jm980697n

Burden, 2000, Chem. Res. Toxicol., 13, 436, 10.1021/tx9900627

Ajay, 1998, J. Med. Chem., 41, 3314, 10.1021/jm970666c

Bahler, 2000, J. Chem. Inf. Comput. Sci., 40, 906, 10.1021/ci990116i

Burden, 2000, Mol. Simul., 24, 243, 10.1080/08927020008022374

Kohonen, 1995

Arrigo, 1991, Comput. Appl. Biosci., 7, 353

Ferran, 1991, Biol. Cybern., 65, 451, 10.1007/BF00204658

Ferran, 1992, Comput. Appl. Biosci., 8, 39

Ferran, 1993, Comput. Appl. Biosci., 9, 671

Barlow, 1995, J. Mol. Graph., 13, 24, 10.1016/0263-7855(94)00007-F

Bernard, 1998, Analysis, 26, 333, 10.1051/analusis:1998182

Kireev, 1998, SAR QSAR Environ. Res., 8, 93, 10.1080/10629369808033262

Anzali, 1996, 209

Wagener, 1995, J. Am. Chem. Soc., 117, 7769, 10.1021/ja00134a023

Domine, 1996, 223

Basak, 1998, Environ. Toxicol. Chem., 17, 1056, 10.1002/etc.5620170611

Peterson, 1992, Anal. Chem., 64, 379, 10.1021/ac00028a011

Peterson, 1995, J. Chem. Inf. Comput. Sci., 35, 896, 10.1021/ci00027a017

Ros, 2000, SAR QSAR Environ. Res., 11, 281, 10.1080/10629360008033236

Leardi, 2001, J. Chemometrics, 15, 559, 10.1002/cem.651

Luke, 1996, 35

Devillers, 1996, 1

Kubinyi, 1994, Quant. Struct.–Act. Relat., 13, 393, 10.1002/qsar.19940130403

Leardi, 1996, 67

van Helden, 1996, 159

So, 2000, J. Chem. Inf. Comput. Sci., 40, 762, 10.1021/ci990130v

Eldred, 1999, Chem. Res. Toxicol., 12, 670, 10.1021/tx980273w

Devillers, 1996, 303

Venkatasubramanian, 1996, 271

Putavy, 1996, 143

Rogers, 1994, J. Chem. Inf. Comput. Sci., 34, 854, 10.1021/ci00020a020

Rogers, 1996, 87

Dunn, 1996, 109

So, 1996, J. Med. Chem., 39, 1521, 10.1021/jm9507035

So, 1996, J. Med. Chem., 39, 5246, 10.1021/jm960536o