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Journal of Computer-Aided Molecular Design

Volumn 7, Issue 1, 1993, Pages 23-43

GenStar: A method for de novo drug design

(2) Rotstein, Sergio H a Murcko, Mark A a

a VERTEX PHARMACEUTICALS (United States)

Author keywords

Carbonic anhydrase inhibitors; Drug design; Drug ligand interactions; Enzyme inhibitors; FKBP 12 inhibitors; HIV protease inhibitors; Ligand design; Protein active site; Protein structure

Indexed keywords

CARBONATE DEHYDRATASE INHIBITOR; CARRIER PROTEIN; ENZYME; ENZYME INHIBITOR; FK 506 BINDING PROTEIN; PROTEINASE INHIBITOR;

ALGORITHM; ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; DRUG DESIGN; HUMAN;

ALGORITHMS; BINDING SITES; CARBONIC ANHYDRASE INHIBITORS; CARRIER PROTEINS; DRUG DESIGN; ENZYME INHIBITORS; ENZYMES; HIV PROTEASE INHIBITORS; HUMAN; MODELS, MOLECULAR; MOLECULAR STRUCTURE; SOFTWARE; TACROLIMUS BINDING PROTEINS;

EID: 0027550408 PISSN: 0920654X EISSN: 15734951 Source Type: Journal
DOI: 10.1007/BF00141573 Document Type: Article

Times cited : (117)

References (96)

1
- 0025248402
- (1990) J. Med. Chem. , vol.22 , pp. 883
- Cohen, N.C.¹ Blaney, J.M.² Humblet, C.³ Gund, P.⁴ Barry, D.C.⁵

2
- 0042535053
- (1987) Annu. Rep. Med. Chem. , vol.22 , pp. 269
- Gund, P.¹ Halgren, T.A.² Smith, G.M.³

3
- 0023065371
- (1987) Annu. Rev. Pharmacol. Toxicol. , vol.27 , pp. 193
- Marshall, G.R.¹

4
- 0023348734
- Computer-Assisted Molecular Design(CAMD)—An Overview
- (1987) Angewandte Chemie International Edition in English , vol.26 , pp. 403
- Frühbeis, H.¹ Klein, R.² Wallmeier, H.³

5
- 0025955807
- (1991) Med. Chem. Rev. , vol.11 , pp. 641
- Snyder, J.P.¹

7
- 0024387816
- (1989) J. Med. Chem. , vol.32 , pp. 2510
- Baldwin, J.J.¹ Ponticello, G.S.² Anderson, P.S.³ Christy, M.E.⁴ Murcko, M.A.⁵ Randall, W.C.⁶ Schwam, H.⁷ Sugrue, M.F.⁸ Springer, J.P.⁹ Gautheron, P.¹⁰ Grove, J.¹¹ Mallorga, P.¹² Viader, M.-P.¹³ McKeever, B.M.¹⁴ Navia, M.A.¹⁵

8
- 0001520694
- (1992) Curr. Opin. Struct. Biol. , vol.2 , pp. 202
- Navia, M.A.¹ Murcko, M.A.²

9
- 0025989570
- (1991) J. Med. Chem. , vol.34 , pp. 2937
- Fesik, S.W.¹

10
- 0023140814
- (1987) Science , vol.235 , pp. 458
- Brunger, A.T.¹ Kuriyan, J.² Karplus, M.³

11
- 0022484922
- (1986) Methods Enzymol. , vol.30 , pp. 185
- Argos, P.¹ Mohana Rao, J.K.²

12
- 0023456139
- (1987) Comm. ACM , vol.30 , pp. 909
- Lathrop, R.H.¹ Webster, T.A.² Smith, T.F.³

13
- 0023305986
- (1987) Nature , vol.326 , pp. 347
- Blundell, T.L.¹ Sibanda, B.L.² Sternberg, M.J.E.³ Thornton, J.M.⁴

14
- 0026030641
- (1991) Proteins Struct. Funct. Genet. , vol.9 , pp. 56
- Sander, C.¹ Schneider, R.²

15
- 77956686790
- A.S., Horn, C.J.D., Ranter, Oxford University Press, London
- (1984) X-Ray Crystallography and Drug Action , pp. 63-82
- Kollman, P.A.¹

16
- 0004179213
- Cambridge University Press, Cambridge
- (1987) Molecular Foundations of Drug-Receptor Interaction
- Dean, P.M.¹

17
- 0023662562
- (1987) Biochemistry , vol.26 , pp. 6030
- Fersht, A.R.¹ Leatherbarrow, L.J.² Wells, T.N.³

18
- 0024375861
- (1989) Nature , vol.340 , pp. 404
- Quiocho, F.A.¹ Wilson, D.K.² Vyas, N.K.³

19
- 48749134478
- (1984) J. Mol. Struct. (Theochem) , vol.107 , pp. 251
- Sandorfy, C.¹ Buchet, R.² Hobza, P.³ Ruelle, P.⁴

20
- 0345542425
- (1986) Trans. ACA , vol.22 , pp. 75
- Teeter, M.M.¹ Whitlow, M.D.²

21
- 84916812748
- Towards a valence-orbital/bond-orbital description of biochemical H-bonds fromab initio calculations
- (1987) Journal of Computational Chemistry , vol.8 , pp. 816
- Zuccarello, F.¹ Del Re, G.²

22
- 0004172764
- 2nd edn., Wiley, New York
- (1980) The Hydrophobic Effect
- Tanford, C.¹

23
- 33748386092
- Thermodynamics of ligand binding to proteins
- (1989) Pure and Applied Chemistry , vol.61 , pp. 1009
- Gill, S.J.¹

24
- 0023086428
- (1987) Int. J. Pept. Protein Res. , vol.29 , pp. 40
- Lebl, M.¹ Sugg, E.E.² Hruby, V.J.³

25
- 0011295595
- (1987) J. Chem. Soc. Faraday Trans. II , vol.83 , pp. 1957
- Homer, J.¹ Mohammadi, M.S.²

26
- 0004151408
- ACS Monograph Series, No. 177, American Chemical Society Press, Washington
- (1982) Molecular Mechanics , pp. 39-52
- Burkert, U.¹ Allinger, N.L.²

27
- 0344778061
- (1990) J. Am. Chem. Soc. , vol.112 , pp. 6127
- Still, W.C.¹ Tempczyk, A.² Hawley, R.C.³ Hendrickson, T.⁴

28
- 85022423714
- (1991) J. Am. Chem. Soc. , vol.113 , pp. 1454
- Arald, J.-C.¹ Nicholls, A.² Sharp, K.³ Honig, B.⁴ Tempczyk, A.⁵ Hendrickson, T.F.⁶ Still, W.C.⁷

29
- 0026110673
- (1991) J. Comput.-Aided Mol. Design , vol.5 , pp. 5
- Gilson, M.K.¹ Honig, B.²

30
- 0024260626
- (1988) Adv. Prot. Chem. , vol.39 , pp. 125
- Burley, S.K.¹ Petsko, G.A.²

31
- 0020173901
- (1982) Proc. Natl. Acad. Sci. USA , vol.79 , pp. 4843
- Thomas, K.A.¹ Smith, G.M.² Thomas, T.B.³ Feldmann, R.J.⁴

32
- 0024685153
- (1989) J. Mol. Graphics , vol.7 , pp. 76
- Náray-Szabó, G.¹

33
- 0017316036
- (1976) J. Am. Chem. Soc. , vol.98 , pp. 3335
- Hayes, D.M.¹ Kollman, P.A.²

34
- 84988122553
- Atomic charge models for polypeptides derived fromab initio calculations
- (1989) Journal of Computational Chemistry , vol.10 , pp. 479
- Bellido, M.N.¹ Rullmann, J.A.C.²

35
- 0021871375
- (1985) J. Med. Chem. , vol.28 , pp. 849
- Goodford, P.J.¹

36
- 0024566942
- (1989) J. Med. Chem. , vol.32 , pp. 1083
- Boobbyer, D.N.A.¹ Goodford, P.J.² McWhinnie, P.M.³ Wade, R.C.⁴

37
- 0024549279
- (1989) Proc. R. Soc. London Ser. B, Biol. Sci. , vol.236 , pp. 101
- Danziger, D.J.¹ Dean, P.M.²

38
- 0024498660
- (1989) Proc. R. Soc. London Ser. B, Biol. Sci. , vol.236 , pp. 115
- Danziger, D.J.¹ Dean, P.M.²

39
- 84986512474
- CHARMM: A program for macromolecular energy, minimization, and dynamics calculations
- (1983) Journal of Computational Chemistry , vol.4 , pp. 187
- Brooks, B.R.¹ Bruccoleri, R.E.² Olafson, B.D.³ States, D.J.⁴ Swaminathan, S.⁵ Karplus, M.⁶

40
- 0025916872
- (1991) Proteins Struct. Funct. Genet. , vol.11 , pp. 29
- Miranker, A.¹ Karplus, M.²

41
- 0025135112
- (1990) Proteins Struct. Funct. Genet. , vol.8 , pp. 195
- Goodsell, D.S.¹ Olsen, A.J.²

42
- 0025635729
- (1990) Prot. Eng. , vol.4 , pp. 177
- Yue, S.-Y.¹

43
- 0025815176
- (1991) Tetrahedron Lett. , vol.32 , pp. 3601
- Wilson, S.R.¹ Guarneri, F.²

44
- 0022105876
- (1985) Biopolymers , vol.24 , pp. 1613
- Lee, R.H.¹ Rose, G.D.²

45
- 24544471449
- Molecular speleology: the exploration of crevices in proteins for prediction of binding sites, design of drugs and analysis of surface recognition
- (1986) Acta Crystallographica Section A Foundations of Crystallography , vol.42 , pp. 83
- Lesk, A.M.¹

46
- 0024503067
- (1989) Proc. R. Soc. London Ser. B, Biol. Sci. , vol.236 , pp. 125
- Lewis, R.A.¹ Dean, P.M.²

47
- 0024501968
- (1989) Proc. R. Soc. London Ser B, Biol. Sci. , vol.236 , pp. 141
- Lewis, R.A.¹ Dean, P.M.²

48
- 0025440351
- (1990) J. Comput.-Aided Mol. Design , vol.4 , pp. 205
- Lewis, R.A.¹

49
- 0026694615
- (1992) J. Mol. Graphics , vol.10 , pp. 66
- Lewis, R.A.¹ Roe, D.C.² Huang, C.³ Ferrin, T.E.⁴ Langridge, R.⁵ Kuntz, I.D.⁶

50
- 0012257335
- (1989) Spec. Publ., Royal Chem. Soc. , vol.78 , pp. 182
- Bartlett, P.A.¹ Shea, G.T.² Telfer, S.J.³ Waterman⁴

51
- 84935565331
- CAVEAT: A Program to Facilitate the Design of Organic Molecules. Lauri, G., Shea, G.T., Waterman, S., Telfer, S.J., Bartlett, P.A., Version 2.0, University of California at Berkeley.

52
- 0024725804
- (1989) J. Comput.-Aided Mol. Design , vol.3 , pp. 225
- Van Drie, J.H.¹ Weininger, D.² Martin, Y.C.³

53
- 0343436884
- (1990) Tetrahedron Comp. Methodol. , vol.3 , pp. 15
- Martin, Y.C.¹

54
- 0004976810
- (1989) Proc. Natl. Acad. Sci. USA , vol.86 , pp. 8165
- Sheridan, R.P.¹ Rusinko, A.² Nilakantan, R.³ Venkataraghavan, R.⁴

55
- 0020491251
- (1982) J. Mol. Biol. , vol.161 , pp. 269
- Kuntz, I.D.¹ Blaney, J.M.² Oatley, S.J.³ Langridge, R.⁴ Ferrin, T.E.⁵

56
- 0022993246
- (1986) J. Med. Chem. , vol.29 , pp. 2149
- DesJarlais, R.L.¹ Sheridan, R.P.² Dixon, J.S.³ Kuntz, I.D.⁴ Venkataraghavan, R.⁵

57
- 0023936327
- (1989) J. Med. Chem. , vol.31 , pp. 722
- DesJarlais, R.L.¹ Sheridan, R.P.² Seibel, G.L.³ Dixon, J.S.⁴ Kuntz, I.D.⁵ Venkataraghavan, R.⁶

58
- 0025054246
- (1990) Proc. Natl. Acad. Sci. USA , vol.87 , pp. 6644
- DesJarlais, R.L.¹ Seibel, G.L.² Kuntz, I.D.³ Furth, P.S.⁴ Alvarez, J.C.⁵ De Montellano, P.R.O.⁶ DeCamp, D.L.⁷ Babé, L.M.⁸ Craik, C.S.⁹

59
- 0026570977
- (1992) Proteins Struct. Funct. Genet. , vol.12 , pp. 31
- Lawrence, M.C.¹ Davis, P.C.²

60
- 84935543401
- Bohm, H.-J., J. Comput.-Aided Mol. Design, (1992) 61.

61
- 84935553676
- Bernstein, F.C., Koetzle, T.F., Williams, G.T.B., Meyer, E.F., Brice, M.D., Rodgers, J.R., Kennard, O., Shimanouchi, T. and Tasumi, M., J. Mol. Biol., (1977) 535.

62
- 11644328584
- (1983) Acc. Chem. Res. , vol.16 , pp. 146
- Allen, F.H.¹ Kennard, O.² Taylor, R.³

63
- 0025988461
- (1991) Tetrahedron , vol.47 , pp. 8985
- Nishibata, Y.¹ Itai, A.²

64
- 0026022652
- (1991) Prot. Eng. , vol.4 , pp. 251
- Singh, J.¹ Saldanha, J.² Thornton, J.M.³

65
- 0026345685
- (1991) Proteins Struct. Funct. Genet. , vol.11 , pp. 314
- Moon, J.B.¹ Howe, W.J.²

66
- 33845279881
- (1988) J. Am. Chem. Soc. , vol.110 , pp. 8029
- Wiberg, K.B.¹ Murcko, M.A.²

67
- 0025316255
- (1990) Proc. Natl. Acad. Sci. USA , vol.87 , pp. 5648
- Yamashita, M.M.¹ Wesson, L.² Eisenman, G.³ Eisenberg, D.⁴

68
- 84935597968
- InsightII, version 2.1, Biosym Technologies, San Diego, CA.

69
- 0021107965
- (1983) Science , vol.221 , pp. 709
- Connoly, M.L.¹

70
- 84935583637
- Perry, B.K. and Murcko, M.A., unpublished results.

71
- 0025728258
- (1991) Nature , vol.351 , pp. 248
- Moore, J.M.¹ Peattie, D.A.² Fitzgibbon, M.J.³ Thoon, J.A.⁴

72
- 0025826967
- (1991) Science , vol.252 , pp. 839
- Van Duyne, G.D.¹ Standaert, R.F.² Karplus, P.A.³ Schreiber, S.L.⁴ Clardy, J.⁵

73
- 0025826966
- (1991) Science , vol.252 , pp. 836
- Michnick, S.W.¹ Rosen, M.K.² Wandless, T.J.³ Karplus, M.⁴ Schreiber, S.L.⁵

74
- 0025955186
- (1991) J. Am. Chem. Soc. , vol.113 , pp. 7433
- Van Duyne, G.D.¹ Standaert, R.F.² Schreiber, S.L.³ Clardy, J.⁴

75
- 84935552129
- CHARMM, version 21, Molecular Simulations, Waltham, MA.

76
- 0025225682
- (1990) Proc. Natl. Acad. Sci. USA , vol.87 , pp. 8805
- Swain, A.L.¹ Miller, M.M.² Green, J.³ Rich, D.J.⁴ Schneider, J.⁵ Kent, S.B.H.⁶ Wlodawer, A.⁷

77
- 0025268321
- (1990) Science , vol.248 , pp. 358
- Roberts, N.A.¹ Martin, J.A.² Kinchington, D.³ Broadhurst, A.V.⁴ Craig, J.C.⁵ Duncan, I.B.⁶ Galpin, S.A.⁷ Handa, B.K.⁸ Kay, J.⁹ Krohn, A.¹⁰ Lambert, R.W.¹¹ Merrett, J.H.¹² Mills, J.S.¹³ Parkes, K.E.B.¹⁴ Redshaw, S.¹⁵ Ritchie, A.J.¹⁶ Taylor, D.A.¹⁷ Thomas, G.H.¹⁸ Machin, P.J.¹⁹

78
- 0026317997
- (1991) J. Med. Chem. , vol.34 , pp. 3340
- Krohn, A.¹ Redshaw, S.² Ritchie, J.C.³ Graves, B.J.⁴ Hatada, M.H.⁵

79
- 0023224380
- (1987) Drug Dev. Res. , vol.10 , pp. 255
- Maren, T.H.¹

80
- 0024218271
- (1988) Proteins Struct. Funct. Genet. , vol.4 , pp. 274
- Eriksson, A.E.¹ Jones, T.A.² Liljas, A.³

81
- 0024218294
- (1988) Proteins Struct. Funct. Genet. , vol.4 , pp. 283
- Eriksson, A.E.¹ Kylsten, P.M.² Jones, T.A.³ Liljas, A.⁴

82
- 84935546274
- Merck & Company Annual Report, Rahway, NJ, 1990, p. 36.

83
- 84935586053
- Murcko, M.A., unpublished results.

84
- 0009033459
- The hydrophobic effect: a reappraisal
- (1989) Pure and Applied Chemistry , vol.61 , pp. 1097
- Privalov, P.L.¹ Gill, S.J.²

85
- 0024199422
- (1988) Adv. Prot. Chem. , vol.39 , pp. 191
- Privalov, P.L.¹ Gill, S.J.²

86
- 0024295240
- (1988) Nature , vol.333 , pp. 784
- Kellis, J.T.¹ Nyberg, K.² Sali, D.³ Fersht, A.R.⁴

87
- 0023051843
- (1986) Biochemistry , vol.25 , pp. 3619
- Rashin, A.A.¹ Iofin, M.² Honig, B.³

88
- 0026567907
- (1992) Science , vol.255 , pp. 178
- Eriksson, A.E.¹ Baase, W.A.² Zhang, X.-J.³ Heinz, D.W.⁴ Blaber, M.⁵ Baldwin, E.P.⁶ Matthews, B.W.⁷

89
- 0000398347
- Empirical Correlation Between Hydrophobic Free Energy and Aqueous Cavity Surface Area
- (1974) Proceedings of the National Academy of Sciences , vol.71 , pp. 2925
- Reynolds, J.A.¹ Gilbert, D.B.² Tanford, C.³

90
- 0011930746
- (1972) J. Phys. Chem. , vol.76 , pp. 2754
- Hermann, R.B.¹

91
- 0026076664
- (1991) Biochemistry , vol.30 , pp. 9686
- Sharp, K.A.¹ Nicholls, A.² Friedman, R.³ Honig, B.⁴

92
- 0024295240
- (1988) Nature , vol.333 , pp. 784
- Kellis, J.T.¹ Nyberg, K.² Sali, D.³ Fersht, A.R.⁴

93
- 0017187836
- (1976) J. Mol. Biol. , vol.105 , pp. 1
- Chothia, C.¹

94
- 0024375463
- (1989) Biochemistry , vol.28 , pp. 4914
- Kellis, J.T.¹ Nyberg, K.² Fersht, A.R.³

95
- 0025005525
- (1990) Biochemistry , vol.29 , pp. 8033
- Shortle, D.¹ Stites, W.E.² Meeker, A.K.³

96
- 0026651279
- (1992) Proc. Natl. Acad. Sci. USA , vol.89 , pp. 4781
- Connelly, P.R.¹ Thoon, J.A.²

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