|
OALib Journal期刊
ISSN: 2333-9721
费用：99美元
|
|
|
|
计算机辅助药物设计中的多维定量构效关系模型化方法
, PP. 120-130
Keywords: 多维定量构效关系,计算机辅助药物设计,模型化
Abstract:
多维定量构效关系(MDQSAR)在计算机辅助药物设计中得到了广泛而成功的应用，结合本研究组的工作，本文系统综述了建立各种MDQSAR模型的方法和策略，对近年来有关的MDQSAR应用研究进展进行了回顾，并对其在新世纪药物设计中应用前景做了展望。
| [1] | [ 2 ] Drews J . Drug Discov. Today , 2000 , 5 : 2 —4
|
| [2] | [ 9 ] Silva C H T P , Sanches S M, Taft C A. Journal of Molecular Graphics and Modelling , 2004 , 23 : 89 —97
|
| [3] | Rekker R F. Quant . Struct . Act . Relat . , 1992 , 11 : 195 —199
|
| [4] | Van de Waterbeemd H. Quant . Struct . Act . Relat . , 1992 , 11 :200 —204
|
| [5] | Hansch C , Fujita T. Nature , 1962 , 194 : 178 —179
|
| [6] | Hansch C , Muir M, Fujita T, et al . J . Am. Chem. Soc. , 1963 ,85 (18) : 2817 —2824
|
| [7] | Randic M. J . Am. Chem. Soc. , 1975 , 97 (23) : 6609 —6615
|
| [8] | Kier L B , Murray W J , Hall L H. J . Med. Chem. , 1975 , 18(12) : 1272 —1274
|
| [9] | Galvez J . J . Mol . Struct . (Theochem) , 1998 , 429 : 255 —264
|
| [10] | Golbraikh A , Bonchev D , Tropsha A. J . Chem. Inf . Comput .Sci . , 2001 , 41 : 147 —158
|
| [11] | Hall L H , Kier L B. J . Chem. Inf . Comput . Sci . , 1991 , 31(1) : 76 —83
|
| [12] | Randic′M, Jerman-Blazic′B , Trinajstic′N. J . Comput . Chem. ,1990 , 14 : 237 —246
|
| [13] | Kier L B , Hall L H. J . Pharm. Res. , 1990 , 7 : 801 —807
|
| [14] | Hall L H. Chemistry &Biodiversity , 2004 , 1 : 183 —201
|
| [15] | Liu S S , Cao C Z, Li Z. J . Chem. Inf . Comput . Sci . , 1998 , 38(3) : 387 —394
|
| [16] | Liu S S , Cao C Z, Li Z. Chem. Hong Kong , 1998 , (2) : 113 —123
|
| [17] | Liu S S , Xia Z N , Li Z L. J . Chin. Chem. , 2000 , 18 (2) :165 —174
|
| [18] | Liu S S , Yin C S , Cai S X, et al . J . Chem. Inf . Comput . Sci . ,2001 , 41 (2) : 321 —329
|
| [19] | Mei H , Liao Z H , Zhou Y, et al . J . Peptide Science (in press)
|
| [20] | Cramer R D , Patterson D E , Bunce J D. J . Am. Chem. Soc. ,1988 , 110 : 5959 —5967
|
| [21] | De Priest S A. J . Am. Chem. Soc. , 1993 , 115 : 5372 —5384
|
| [22] | Horwitz J P. J . Med. Chem. , 1993 , 36 : 3511 —3516
|
| [23] | Gaillard P , Carrupt P A , Testa B , et al . J . Med. Chem. , 1996 ,39 (1) : 126 —134
|
| [24] | Costantino G, Macchiarulo A , Camaioni E , et al . J . Med.Chem. , 2001 , 44 : 3786 —3794
|
| [25] | Schleifer K J , Tot E. Quant . Struct . Act . Relat . , 2002 , 21 :239 —248
|
| [26] | Hasegawa K, Kimura T, Funatsu K. J . Chem. Inf . Comput .Sci . , 1999 , 39 : 112 —120
|
| [27] | Debnath A K, Hansch C , Kim K H , et al . J . Med. Chem. ,1993 , 36 : 1007 —1016
|
| [28] | Klebe G, Abraham U. J . Comput . Aided Mol . Des. , 1999 , 13 :1 —10
|
| [29] | Viswanadban V N , Ghose A K, Revankar G R , et al . J . Chem.Inf . Comput . Sci . , 1989 , 29 : 163 —172
|
| [30] | Klebe G. J . Mol . Biol . , 1994 , 237 : 212 —235
|
| [31] | Hou T J , Li Z M, Li Z, et al . J . Chem. Inf . Comput . Sci . ,2000 , 40 (4) : 1002 —1009
|
| [32] | Xu Y, Liu H , Niu C Y, et al . Bioorg. Med. Chem. , 2004 , 12 :6193 —6208
|
| [33] | Wiese M. 3D QSAR in Drug Design : Theory Methods and Applications (ed. Kubinyi H) . Leiden : ESCOM,1993
|
| [34] | Todeschini R , Lasagni M, Marengo E. J . Chemometrics , 1994 ,8 : 263 —272
|
| [35] | Todeschini R , Gramatice P. Quant . Struct . Act . Relat . , 1997 ,16 : 120 —125
|
| [36] | Todeschini R , Vighi M, Provenzani R , et al . Chemosphere ,1996 , 32 : 1527 —1545
|
| [37] | Todeschini R , Moro G, Boggia R , et al . Chemom. Intell . Lab.Syst . , 1997 , 36 : 65 —73
|
| [38] | Tumer D B , Willett P , Fergusonb A M, et al . J . Comput . Aided Mol . Des. , 1997 , 11 : 409 —422
|
| [39] | Tuppurainen K. SAR QSAR Environ. Res. , 1999 , 10 : 39 —46
|
| [40] | Menezes I R A , Lopes J C D , Montanari C A , et al . J . Comput .Aided Mol . Des. , 2003 , 17 : 277 —290
|
| [41] | Verli H , Albuquerque M G, de Alencastro R B , et al . Eur. J .Med. Chem. , 2002 , 37 : 219 —229
|
| [42] | Polanski J , Gieleciak R , Bak A. J . Chem. Inf . Comput . Sci . ,2002 , 42 : 184 —191
|
| [43] | Hopfinger A J , Wang S , Tokarski J S , et al . J . Am. Chem.Soc. , 1997 , 119 : 10509 —10524
|
| [44] | Santos-Filhoa O A , Hopfingerb AJ . Quant . Struct . Act . Relat . ,2002 , 21 : 369 —381
|
| [45] | Venkataragan P , Hopfinger A J . J . Chem. Inf . Comput . Sci . ,1999 , 39 : 1141 —1150
|
| [46] | Santos-Filho O A , Hopfinger A J . J . Comput . Aided Mol .Design , 2001 , 15 : 1 —12
|
| [47] | Hopfinger A J , Reaka A , Venkataragan P , et al . J . Chem. Inf .Comput . Sci . , 1999 , 39 : 1151 —1160
|
| [48] | Vedani A , Briem H , Dobler M, et al . J . Med. Chem. , 2000 ,43 : 4416 —4427
|
| [49] | Vedni A , Dobler M. Prog. Drug Res. , 2000 , 55 : 105 —135
|
| [50] | Vedani A , Dobler M. Quant . Struct . Act . Relat . , 2002 , 21 :382 —390
|
| [51] | Reiss T. Trends in Biotechnology , 2001 , 19 (12) : 496 —499
|
| [52] | [ 1 ] Drews J . Science , 2000 , 287 : 1960 —1963
|
| [53] | [ 3 ] Mǖller G. Quant . Struct . Act . Relat . , 2002 , 21 : 391 —396
|
| [54] | [ 4 ] 陈凯先(Chen K X) , 蒋华良(Jiang H L) , 嵇汝运(Ji R Y) .计算机辅助药物设计(Computer-Aided Drug Design) . 上海:上海科学技术出版社( Shanghai : Shanghai Scientific and Technical Publishers) , 2000. 141 —195
|
| [55] | [ 5 ] Maduskuie T P , McNamara K J , Ru Y. J . Med. Chem. , 1998 ,41 : 53 —62
|
| [56] | [ 6 ] Von Itzstein M, Wu W Y. Nature , 1993 , 363 : 418 —423
|
| [57] | [ 7 ] Xiong B , Gui C S , Xu X Y, et al . Acta Pharmacol . Sin. , 2003 ,24 (6) : 497 —504
|
| [58] | [ 8 ] Urbina J A , Payares G, Molina J , et al . Science , 1996 , 273 :969 —971
|
| [59] | Katritzky A R , Maran U , Lobanov V S , et al . J . Chem. Inf .Comput . Sci . , 2000 , 40 (1) : 1 —18
|
| [60] | Kubinyi H. Quant . Struct . Act . Relat . , 2002 , 21 : 348 —356
|
| [61] | Hansch C , Fujita T. J . Am. Chem. Soc. , 1964 , 86 ( 8) :1616 —1626
|
| [62] | Free S MJr , Wilson J W. J . Med. Chem. , 1964 , 7 : 395 —399
|
| [63] | Fujita T, Ban T. J . Med. Chem. , 1971 , 14 : 148 —152
|
| [64] | Unger S H , Hansch C. J . Med. Chem. , 1973 , 16 : 745 —749
|
| [65] | Kier L B , Hall L H. J . Chem. Inf . Comput . Sci . , 2000 , 40(3) : 784 —791
|
| [66] | Randic′M, Trinajstic′N. J . Mol . Struct . ( Theochem) , 1993 ,284 : 209 —221
|
| [67] | Roy K, De A U , Sengupta C. Drug Des. Discovery , 2002 , 18 :33 —43
|
| [68] | Golbraikh A , Bonchev D , Tropsha A. J . Chem. Inf . Comput .Sci . , 2002 , 42 : 769 —787
|
| [69] | Petitjean M. J . Chem. Inf . Comput . Sci . , 1992 , 32 ( 4 ) :331 —337
|
| [70] | Kier L B , Hall L H. J . Med. Chem. Res. , 1992 , 2 : 497 —502
|
| [71] | Liu S S , Liu H L , Xia Z N , et al . J . Chem. Inf . Comput . Sci . ,1999 , 39 (6) : 951 —957
|
| [72] | Liu S S , Liu H L , Yu B M, et al . J . Chemometrics , 2001 , 15(5) : 427 —438
|
| [73] | 刘树深(Liu S S) , 刘堰(Liu Y) , 李志良(Li Z) . 化学学报(Acta Chimica Sinica) , 2000 , 58 (11) : 1353 —1357
|
| [74] | Liu S S , Cai S X, Cao C Z, et al . J . Chem. Inf . Comput . Sci . ,2001 , 40 (6) : 1337 —1348
|
| [75] | 周丽平(Zhou L P) , 周永华(Zhou Y H) , 刘树深(Liu S S) 等.化学学报(Acta Chimica Sinica) , 2002 , 60 (9) : 1688 —1693
|
| [76] | 梅虎(Mei H) , 周原(Zhou Y) , 孙立力(Sun L L) 等. 物理化学学报(Acta Phys. -Chim. Sin. ) , 2004 , 20 (8) : 821 —825
|
| [77] | Baroni M, Clementi S , Cruciani G, et al . J . Chemometr. , 1992 ,6 : 347 —356
|
| [78] | Cruciani G, Watson K A. J . Med. Chem. , 1994 , 37 : 2589 —2601
|
| [79] | Klebe G, Abraham U. J . Med. Chem. , 1993 , 36 : 70 —80
|
| [80] | 李仁利(Li RL) . 药物构效关系(Quantitative Structure-Activity Relationship in Drug) . 北京: 中国医药科技出版社(Beijing :Chinese Medical and Pharmaceutical Science and Technology Press) , 2004. 507 —509
|
| [81] | Kneubuhler S , Thull U , Altomare C , et al . J . Med. Chem. ,1995 , 38 (19) : 3874 —3883
|
| [82] | Kellogg G E , Semus S F , Abraham D J . J . Comput . Aided Mol .Des. , 1991 , 5 : 545 —552
|
| [83] | Cho S J , Garsia M L S , Bier J , et al . J . Med. Chem. , 1996 ,39 : 5064 —5071
|
| [84] | Sippl W. Bioorg. Med. Chem. , 2002 , 10 : 3741 —3755
|
| [85] | Vieth M, Cummins D J . J . Med. Chem. , 2000 , 43 : 3020 —3032
|
| [86] | Kellogga G E , Phatakb S , Nichollsc A , et al . QSAR Comb.Sci . , 2003 , 22 : 959 —964
|
| [87] | Kimura T, Hasegawa K, Funatsu K. J . Chem. Inf . Comput .Sci . , 1998 , 38 : 276 —282
|
| [88] | Tetko I V , Kovalishyn V V , Livingstone D J . J . Med. Chem. ,2001 , 44 : 2411 —2420
|
| [89] | McFarland J M. J . Med. Chem. , 1992 , 35 : 2543 —2550
|
| [90] | Carrol F I , Mascarella S W, Kugemko M A , et al , J . Med. Chem. , 1994 , 37 : 2865 —2873
|
| [91] | Klebe G, Abraham U , Mietzner T. J . Med. Chem. , 1994 , 37(24) : 4130 —4146
|
| [92] | Chandrasekaran V , McGaughey GB , Cavallito CJ , et al . Journal of Molecular Graphics and Modelling , 2004 , 23 : 69 —76
|
| [93] | Doweyko A M. J . Med. Chem. , 1988 , 31 : 1396 —1406
|
| [94] | Doweyko A M. J . Med. Chem. , 1994 , 37 : 1769 —1778
|
| [95] | Woolfrey J R , Avery M A , Doweyko A. J . Comput . Aided Mol .Des. , 1998 , 12 : 165 —181
|
| [96] | Todeschini R , Gramatice P , Provenzani R. Chemom. Intell . Lab.Syst . , 1995 , 27 : 221 —229
|
| [97] | Bravi G, Ganci E , Mascagni P. J . Comput . Aided Mol . Des. ,1997 , 11 : 79 —92
|
| [98] | Ferguson A M, Heritage T, Jonathon P , et al . J . Comput . Aided Mol . Des. , 1997 , 11 : 143 —152
|
| [99] | Ginn C M R , Turner D B , Willett P , et al . J . Chem. Inf .Comput . Sci . , 1997 , 37 : 23 —27
|
| [100] | Turner D B , Willett P , Ferguson A M, et al . J . Comput . Aided Mol . Des. , 1999 , 13 : 271 —296
|
| [101] | Wildman1 S A , Crippen GM. Journal of Molecular Graphics and Modelling , 2002 , 21 : 161 —170
|
| [102] | Hasegawa K, Matsuoka S , Arakawa M, et al . J . Comput .Chem. , 2002 , 26 : 583 —589
|
| [103] | Kubinyi H. Drug Discov. Today , 1997 , 2 : 457 —467
|
| [104] | Albuquerque M G, Hopfinger A J , Barreiro E J , et al . J . Chem.Inf . Comput . Sci . , 1998 , 38 : 925 —938
|
| [105] | Vedani A , Dober M. J . Med. Chem. , 2002 , 45 (11) : 2139 —2149
|
| [106] | Williams S J , Hayward N K. Trends in Molecular Medicine ,2001 , 7 (5) : 229 —232
|
Full-Text
|
|
Contact Us
service@oalib.com QQ:3279437679 
WhatsApp +8615387084133
|
|
