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Progress in Chemistry 1998, Vol. 10 Issue (04): 442- Previous Articles   Next Articles

• Review •

Three-Dimensional Structure Searching in Drug Design

Wang Ting;Zhou Jiaju   

  1. Laboratory of Computer Chemistry , Institute of Chemical Metallurgy,Chinese Academy of Sciences, Beijing 100080, China
  • Received: Revised: Online: Published:
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Three-dimensional(3D) searching in a database of molecules based on their 3D characteristics has become a fast and effecive approach to discover leading compounds.This review describes its principle, development and applications in drug design.

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[1 ] Martin Y C , J. Med. Chem. , 1992, 35, 2145- 21541
[2 ] Pearlman R S, 3D QSA Rin Drug Design. Theory , Methodsand Applications (ed Kubinyi H) , Leiden,ESCOM Science Publishers, 1993, 411
[3 ] Willett P, J. Mol. Recogn. , 1995, 8, 290- 3031
[4 ] Finn P W , Drug Discovery Today , 1996, 1, 363- 3701
[5 ] Gund P, Prog. Mol. Subcell. Biol. , 1977, 5, 117- 1431
[6 ] Kuntz I D, Blaney J M , Oatley S J , Langridge R, Ferrin T E, J. Mol. Biol. , 1982, 161, 269- 2881
[7 ] Sheridan R, Nilakantan R, Rusinko A , Bauman N , Haraki K S, Venkataraghavan R, J. Chem.Inf . Comput. Sci. , 1989, 29, 255- 2601
[8 ] Van Drie J , Weininger D, Martin Y, J. Comput. 2Aided Mol. Des. , 1989, 3, 225- 2511
[9 ] Wang T , Zhou J , J. Chem. Inf . Comput. Sci. , 1998, 38, 71- 77.
[10 ] Sadowski J , Gasteiger J , Klebe G, J. Chem. Inf . Comput. Sci. , 1994, 34, 1000- 10081
[11 ] Ehrlich P, Dtsch. Chem. Ges. , 1909, 17, 42.
[12 ] Martin Y C , Bures M G, Danaher E A et al. , J. Comput. -Aided Mol. Des. , 1993, 7, 83- 102.
[13 ] Golender V E, Vorpagel E R, Computer-Assited Pharmacophore Identification, ESCOM Science Pub. , Netherlands, 19931
[14 ] Sprague P W , Perspectivesin Drug Discovery and Design, ESCOM Science Pub. , Netherlands,19951
[15 ] Hibert M , Hoffmann R, Miller R, Carr A , J. Med. Chem. , 1990, 33, 1594- 15991
[16 ] Wang S, Zaharevitz D W , Sharma R et al. , J. Med. Chem. , 1994, 37, 4479- 44891
[17 ] Wang S, Milne G W A , Yan X et al. , J. Med. Chem. , 1996, 39, 2047- 2054 1
[18 ] Van Drie J , J. Chem. Inf . Comput. Sci. , 1997, 37, 38- 421
[19 ] Brint A T , Willett P, J. Mol. Graphics, 1987, 5, 49- 561
[20 ] Ullmann J R, J. Association for Computing Machinery , 1976, 23, 31- 421
[21 ] Xu J , Zhang M , Tetrahedron Comput. Methodol. , 1989, 2, 75- 831
[22 ] Xu J , J. Chem. Inf . Comput. Sci. , 1996, 36, 25- 341
[23 ] Guner O F, Henry D R, Pearlman R S , J. Chem. Inf . Comput. Sci. , 1992, 32, 101- 1091
[24 ] Clark D E , Jones G, Willett P, J. Chem. Inf . Comput. Sci. , 1994, 34, 197- 2061
[25 ] Moock T E, Henry D R, Ozkabak A G, Alamgir M , J. Chem. Inf . Comput. Sci. , 1994, 34, 184-1891
[26 ] Powell M J , Computer Journal, 1964, 7, 155- 1621
[27 ] 王亭, 周家驹, 计算机与应用化学, 1998, 15 (4) , 207- 2111
[28 ] Rao N B N , Anderson M B et al. , J. Biol. Chem. , 1994, 26, 19663- 196661
[29 ] Kiyama R, Homma T , Hayashi K et al. , J. Med. Chem. , 1995, 38, 2728- 27411
[30 ] Lam P Y S, Jadhav P K, Eyermann C J et al. , Science, 1994, 263, 380- 3841
[31 ] Jones G, Willett P, Glen R C, J. Comput. -Aided Mol. Design, 1995, 9, 532- 549.
[32 ] Van Drie J , J. Comput. -Aided Mol. Design, 1997, 11, 39- 521

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