-
1
-
-
33644793641
-
Computer-Aided Design of Small Molecules for Chemical Genomics
-
In, Chemical Genomics: Reviews and Protocols; Zanders, E. D., Ed.; Humana Press: Totowa, NJ
-
Dean, P M. Computer-Aided Design of Small Molecules for Chemical Genomics. In Methods in Molecular Biology, Vol. 310, Chemical Genomics: Reviews and Protocols; Zanders, E. D., Ed.; Humana Press: Totowa, NJ, 2005, pp 25-39.
-
(2005)
Methods in Molecular Biology
, vol.310
, pp. 25-39
-
-
Dean, P.M.1
-
3
-
-
0000920432
-
-
Murcko, M. A.; Caron, P. R.; Charifson, P S. Annu. Rep. Med. Chem. 1999, 34, 297-306.
-
(1999)
Annu. Rep. Med. Chem
, vol.34
, pp. 297-306
-
-
Murcko, M.A.1
Caron, P.R.2
Charifson, P.S.3
-
4
-
-
0034680641
-
-
Schneider, G.; Clement-Chomienne, O.; Hilfiger, L.; Schneider, P.; Kirsch, S.; Böhm, H.-J.; Neidhart, W Angew. Chem. Int. Ed. Engl. 2000, 39, 4130-4133.
-
(2000)
Angew. Chem. Int. Ed. Engl
, vol.39
, pp. 4130-4133
-
-
Schneider, G.1
Clement-Chomienne, O.2
Hilfiger, L.3
Schneider, P.4
Kirsch, S.5
Böhm, H.-J.6
Neidhart, W.7
-
6
-
-
4043062916
-
-
Dean, P. M.; Lloyd, D. G.; Todorov, N. P. Curr. Opin. Drug Disc. Dev. 2004, 7, 347-353.
-
(2004)
Curr. Opin. Drug Disc. Dev
, vol.7
, pp. 347-353
-
-
Dean, P.M.1
Lloyd, D.G.2
Todorov, N.P.3
-
7
-
-
21544474149
-
-
Congreve, M.; Murray, C. W; Blundell, T L. Drug Disc. Today 2005, 10, 895-907.
-
(2005)
Drug Disc. Today
, vol.10
, pp. 895-907
-
-
Congreve, M.1
Murray, C.W.2
Blundell, T.L.3
-
8
-
-
84906478025
-
-
last updated 1999
-
Koonin, E. V. (1999) www.expasy.org/prosite/PDOC00017 last updated 1999.
-
(1999)
-
-
Koonin, E.V.1
-
9
-
-
84906445422
-
-
Oshiro, C.; Bradley, E. K.; Eksteowicz, J.; Evensen, E.; Lamb, M. L.; Lanctot, J. K.; Putta, S.; Stanton, R.; Grootenhius. J. Med. Chem. 2004,47, 768-771.
-
(2004)
J. Med. Chem
, vol.47
, pp. 768-771
-
-
Oshiro, C.1
Bradley, E.K.2
Eksteowicz, J.3
Evensen, E.4
Lamb, M.L.5
Lanctot, J.K.6
Putta, S.7
Stanton, R.8
Grootenhius9
-
15
-
-
0002820943
-
-
Gillet, V. J.; Myatt, G.; Zsoldos, Z.; Johnson, A. P. Perspect. Drug Disc. Des. 1995, 3, 34-50.
-
(1995)
Perspect. Drug Disc. Des
, vol.3
, pp. 34-50
-
-
Gillet, V.J.1
Myatt, G.2
Zsoldos, Z.3
Johnson, A.P.4
-
17
-
-
0141907191
-
-
Garcia-Sosa, A. T; Mancera, R. L.; Dean, P.M. J. Mol. Model 2003, 9, 172-182.
-
(2003)
J. Mol. Model
, vol.9
, pp. 172-182
-
-
Garcia-Sosa, A.T.1
Mancera, R.L.2
Dean, P.M.3
-
20
-
-
0037007068
-
-
Dennis, S.; Kortvelyesi, T; Vajda, S. Proc. Natl. Acad. Sei. USA 2002, 99, 4290-4295.
-
(2002)
Proc. Natl. Acad. Sei. USA
, vol.99
, pp. 4290-4295
-
-
Dennis, S.1
Kortvelyesi, T.2
Vajda, S.3
-
21
-
-
0035254951
-
-
Majeux, N.; Scarsi, M.; Caflisch, A. Proteins 2001, 42, 256-268.
-
(2001)
Proteins
, vol.42
, pp. 256-268
-
-
Majeux, N.1
Scarsi, M.2
Caflisch, A.3
-
23
-
-
0029062889
-
-
Gehlhaar, D. K.; Moerder, K. E.; Zichi, D.; Sherman, C. J.; Ogden, R. C.; Freer, S. T J. Med. Chem. 1995, 38, 466-472.
-
(1995)
J. Med. Chem
, vol.38
, pp. 466-472
-
-
Gehlhaar, D.K.1
Moerder, K.E.2
Zichi, D.3
Sherman, C.J.4
Ogden, R.C.5
Freer, S.T.6
-
24
-
-
0035003876
-
-
Zhu, J.; Yu, H. B.; Fan, H.; Liu, H. Y; Shi, Y Y J. Comput.-Aided Mol Des. 2001, 15, 447-463.
-
(2001)
J. Comput.-Aided Mol Des
, vol.15
, pp. 447-463
-
-
Zhu, J.1
Yu, H.B.2
Fan, H.3
Liu, H.Y.4
Shi, Y.Y.5
-
27
-
-
0026694615
-
-
Lewis, R. A.; Poe, D. C.; Huang, C.; Ferrin, T. E.; Lagridge, R.; Kuntz, I. D. J. Mol. Graph. 1992, 10, 66-78.
-
(1992)
J. Mol. Graph
, vol.10
, pp. 66-78
-
-
Lewis, R.A.1
Poe, D.C.2
Huang, C.3
Ferrin, T.E.4
Lagridge, R.5
Kuntz, I.D.6
-
34
-
-
0033213957
-
-
Fejzo, J.; Lepre, C. A.; Peng, J. W; Bemis, G. W; Ajay; Murcko, M. A.; Moore, J. M. Chem. Biol. 1999, 6, 755-769.
-
(1999)
Chem. Biol
, vol.6
, pp. 755-769
-
-
Fejzo, J.1
Lepre, C.A.2
Peng, J.W.3
Bemis, G.W.4
Ajay5
Murcko, M.A.6
Moore, J.M.7
-
38
-
-
0027586682
-
-
Gillet, V; Johnson, A. P; Mata, P.; Sike, S.; Williams, P J. Comput.-Aided. Mol. Des. 1993, 7, 127-153.
-
(1993)
J. Comput.-Aided. Mol. Des
, vol.7
, pp. 127-153
-
-
Gillet, V.1
Johnson, A.P.2
Mata, P.3
Sike, S.4
Williams, P.5
-
42
-
-
0024049295
-
-
Leach, A. R.; Prout, K.; Dolata, D. P.J. Comput.-Aided Mol. Des. 1988, 2, 107-123.
-
(1988)
P.J. Comput.-Aided Mol. Des
, vol.2
, pp. 107-123
-
-
Leach, A.R.1
Prout, K.2
Dolata, D.3
-
43
-
-
0032058905
-
-
Lewell, X. Q.; Judd, D. B.; Watson, S. P; Hann, M. M. J. Chem. Inf. Comput. Sei. 1998, 38, 511-522.
-
(1998)
J. Chem. Inf. Comput. Sei
, vol.38
, pp. 511-522
-
-
Lewell, X.Q.1
Judd, D.B.2
Watson, S.P.3
Hann, M.M.4
-
44
-
-
0037777697
-
-
Vinkers, H. M.; de Jonge, M. R.; Daeyaert, F F D.; Heeres, J.; Koymans, L. M. H.; van Lenthe, J. H.; Lewi, P J.; Timmerman, H.; Aken, K. V; Janssen, P. A. J. Med. Chem. 2003, 46, 2765-2773.
-
(2003)
J. Med. Chem
, vol.46
, pp. 2765-2773
-
-
Vinkers, H.M.1
De Jonge, M.R.2
Daeyaert, F.F.D.3
Heeres, J.4
Koymans, L.M.H.5
Van Lenthe, J.H.6
Lewi, P.J.7
Timmerman, H.8
Aken, K.V.9
Janssen, P.A.10
-
46
-
-
0142124182
-
-
Cross, K. P.; Myatt, G.; Yang, C.; Fligner, M. A.; Verducci, J. S.; Blower, P. E. J. Med. Chem. 2003, 46, 4770-4775.
-
(2003)
J. Med. Chem
, vol.46
, pp. 4770-4775
-
-
Cross, K.P.1
Myatt, G.2
Yang, C.3
Fligner, M.A.4
Verducci, J.S.5
Blower, P.E.6
-
47
-
-
2442647742
-
-
Pierce, A. C.; Rao, G.; Bemis, G. B. J. Med. Chem. 2004, 47, 2768-2775.
-
(2004)
J. Med. Chem
, vol.47
, pp. 2768-2775
-
-
Pierce, A.C.1
Rao, G.2
Bemis, G.B.3
-
48
-
-
0034240696
-
-
Leach, A. R.; Bryce, R. A.; Robinson, A. J. J. Mol. Graph. Model. 2000, 18, 358-367.
-
(2000)
J. Mol. Graph. Model
, vol.18
, pp. 358-367
-
-
Leach, A.R.1
Bryce, R.A.2
Robinson, A.J.3
-
50
-
-
0035661537
-
-
Budin, N.; Ahmed, S.; Majeux, N.; Caflisch, A. Comb. Chem. High Throughput Screen. 2001, 4, 661-673.
-
(2001)
Comb. Chem. High Throughput Screen
, vol.4
, pp. 661-673
-
-
Budin, N.1
Ahmed, S.2
Majeux, N.3
Caflisch, A.4
-
51
-
-
0029320501
-
-
Frenkel, D.; Clark, D. E.; Li, J.; Murray, C. W; Robson, B.; Waszkowycz, B.; Westhead, D. R. J. Comput.-Aided Mol. Des. 1995, 9, 213-225.
-
(1995)
J. Comput.-Aided Mol. Des
, vol.9
, pp. 213-225
-
-
Frenkel, D.1
Clark, D.E.2
Li, J.3
Murray, C.W.4
Robson, B.5
Waszkowycz, B.6
Westhead, D.R.7
-
52
-
-
84906446737
-
Optimization of Combinatoric Problems in Structure Generation for Drug Design
-
In, Dean, P. M., Jolles, G., Newton, C. G., Eds.; Academic Press: London
-
Dean, P. M.; Barakat, M. T; Todorov, N. P Optimization of Combinatoric Problems in Structure Generation for Drug Design. In New Perspectives in Drug Design; Dean, P. M., Jolles, G., Newton, C. G., Eds.; Academic Press: London, 1995.
-
(1995)
New Perspectives in Drug Design
-
-
Dean, P.M.1
Barakat, M.T.2
Todorov, N.P.3
-
54
-
-
0004207060
-
-
Ellis Horwood: New York
-
Trinajstic, N.; Nikolic, S.; Knop, J. Ny Muller, W R.; Szymansky, K. Computational Graph Theory: Characterization, Enumeration and Generation of Chemical Structures by Computer Methods; Ellis Horwood: New York, 1991.
-
(1991)
Computational Graph Theory: Characterization, Enumeration and Generation of Chemical Structures by Computer Methods
-
-
Trinajstic, N.1
Nikolic, S.2
Knop, J.3
Ny Muller, W.R.4
Szymansky, K.5
-
56
-
-
0004133428
-
-
Theory and Practice; Prentice-Hall: Englewood Cliffs, NJ
-
Reingold, E. M.; Nievergelt, J.; Deo, N. Combinatorial Algorithms, Theory and Practice; Prentice-Hall: Englewood Cliffs, NJ, 1977.
-
(1977)
Combinatorial Algorithms
-
-
Reingold, E.M.1
Nievergelt, J.2
Deo, N.3
-
57
-
-
26444479778
-
-
Kirkpatrick, S.; Gellatt, C. D., Jr.; Vecchi, M. P. Science 1983, 220, 671-680.
-
(1983)
Science
, vol.220
, pp. 671-680
-
-
Kirkpatrick, S.1
Gellatt Jr., C.D.2
Vecchi, M.P.3
-
60
-
-
0002379892
-
3D Molecular Structures: Generation and Use in 3D Searching
-
In, Kubinyi, H., Ed.; ESCOM: Leiden
-
Pearlman, R. S. 3D Molecular Structures: Generation and Use in 3D Searching. In 3D QSAR; Kubinyi, H., Ed.; ESCOM: Leiden, 1993, pp 41-77.
-
(1993)
3D QSAR
, pp. 41-77
-
-
Pearlman, R.S.1
-
61
-
-
0032840569
-
-
Makiko, S.; Ewing, T. J. A.; Kuntz, I. D. J. Comput.-Aided Mol. Des. 1999, 13, 513-532.
-
(1999)
J. Comput.-Aided Mol. Des
, vol.13
, pp. 513-532
-
-
Makiko, S.1
Ewing, T.J.A.2
Kuntz, I.D.3
-
62
-
-
0034130399
-
-
Schneider, G.; Lee, M. L.; Stahl, M.; Schneider, P J. Comput.-Aided Mol. Des. 2000, 14, 487-494.
-
(2000)
J. Comput.-Aided Mol. Des
, vol.14
, pp. 487-494
-
-
Schneider, G.1
Lee, M.L.2
Stahl, M.3
Schneider, P.4
-
64
-
-
0028167547
-
-
Gillet, V; Newel, W.; Mata, P.; Myatt, G.; Sike, S.; Zsoldos, Z.; Johnson, A. P. J. Chem. Inf. Comput. Sei. 1994, 34, 207-217.
-
(1994)
J. Chem. Inf. Comput. Sei
, vol.34
, pp. 207-217
-
-
Gillet, V.1
Newel, W.2
Mata, P.3
Myatt, G.4
Sike, S.5
Zsoldos, Z.6
Johnson, A.P.7
-
65
-
-
1442281405
-
-
Coutsias, E. A.; Seok, C.; Jacobson, M. P.; Dill, K. A. J. Comput. Chem. 2004, 25, 510-528.
-
(2004)
J. Comput. Chem
, vol.25
, pp. 510-528
-
-
Coutsias, E.A.1
Seok, C.2
Jacobson, M.P.3
Dill, K.A.4
-
66
-
-
0023478807
-
-
Shenkin, P S.; Yarmush, D. L.; Fine, R. M.; Wang, H.; Levinthal, C. Biopolymers 1987, 26, 2053-2085.
-
(1987)
Biopolymers
, vol.26
, pp. 2053-2085
-
-
Shenkin, P.S.1
Yarmush, D.L.2
Fine, R.M.3
Wang, H.4
Levinthal, C.5
-
70
-
-
0028282687
-
-
Eisen, M. B.; Wiley, D. C.; Karplus, M.; Hubbard, R. E. Proteins 1994, 19, 199-221.
-
(1994)
Proteins
, vol.19
, pp. 199-221
-
-
Eisen, M.B.1
Wiley, D.C.2
Karplus, M.3
Hubbard, R.E.4
-
73
-
-
0035924235
-
-
Honma, T.; Hayashi, K.; Aoyama, T; Hashimoto, N.; Machida, T; Fukasawa, K.; Iwama, T; Ikeura, C.; Ikuta, M.; Suzuki-Takahashi, I. et al. J. Med. Chem. 2001, 44, 4615-4627.
-
(2001)
J. Med. Chem
, vol.44
, pp. 4615-4627
-
-
Honma, T.1
Hayashi, K.2
Aoyama, T.3
Hashimoto, N.4
Machida, T.5
Fukasawa, K.6
Iwama, T.7
Ikeura, C.8
Ikuta, M.9
Suzuki-Takahashi, I.10
-
76
-
-
0029242576
-
-
Clark, D. E.; Frenkel, D.; Levy, S. A.; Li, J.; Murray, C. W.; Robson, B.; Waszkowycz, B.; Westhead, D. R. J. Comput. Aided Mol. Des. 1995, 9, 13-32.
-
(1995)
J. Comput. Aided Mol. Des
, vol.9
, pp. 13-32
-
-
Clark, D.E.1
Frenkel, D.2
Levy, S.A.3
Li, J.4
Murray, C.W.5
Robson, B.6
Waszkowycz, B.7
Westhead, D.R.8
-
77
-
-
1642559332
-
-
Law, J. M. S.; Fung, D. Y K.; Zsoldos, Z.; Simon, A.; Szabo, Z.; Csizmadia, I. G.; Johnson, A. P. J. Mol. Struet.-Theoehem. 2003, 666, 651-657.
-
(2003)
J. Mol. Struet.-Theoehem
, vol.666
, pp. 651-657
-
-
Law, J.M.S.1
Fung, D.Y.K.2
Zsoldos, Z.3
Simon, A.4
Szabo, Z.5
Csizmadia, I.G.6
Johnson, A.P.7
-
80
-
-
0035570105
-
-
Pegg, S. C. H.; Haresco, J. J.; Kuntz, I. J. Comput.-Aided Mol. Des. 2001, 15, 911-933.
-
(2001)
J. Comput.-Aided Mol. Des
, vol.15
, pp. 911-933
-
-
Pegg, S.C.H.1
Haresco, J.J.2
Kuntz, I.3
-
81
-
-
18344380795
-
Computational Ligand Design by Free Energy Minimization
-
In, Frauenfelder, H., Hummer, G., Garcia, R., Eds.; American Institute of Physics: Melville, NY
-
Todorov, N. P; Dean, P M. Computational Ligand Design by Free Energy Minimization. In Biologieal Physies; Frauenfelder, H., Hummer, G., Garcia, R., Eds.; American Institute of Physics: Melville, NY, 1999.
-
(1999)
Biologieal Physies
-
-
Todorov, N.P.1
Dean, P.M.2
-
83
-
-
0036490372
-
-
Pellecchia, M.; Sem, D. S.; Wuthrich, K. Nat. Rev. Drug Dise. 2002, 1, 211-219.
-
(2002)
Nat. Rev. Drug Dise
, vol.1
, pp. 211-219
-
-
Pellecchia, M.1
Sem, D.S.2
Wuthrich, K.3
-
84
-
-
22044441118
-
-
Carr, R. A. E.; Congreve, M.; Murray, C. W; Rees, D. C. Drug Dise. Today 2005, 10, 987-992.
-
(2005)
Drug Dise. Today
, vol.10
, pp. 987-992
-
-
Carr, R.A.E.1
Congreve, M.2
Murray, C.W.3
Rees, D.C.4
-
85
-
-
1642288258
-
-
Böhm, H. J.; Boehringer, M.; Bur, D.; Gmuender, H.; Huber, W; Klaus, W; Kostrewa, D.; Kuehne, H.; Luebbers, T; Meunier-Keller, N. et al. J. Med. Chem. 2000, 43, 2664-2674.
-
(2000)
J. Med. Chem
, vol.43
, pp. 2664-2674
-
-
Böhm, H.J.1
Boehringer, M.2
Bur, D.3
Gmuender, H.4
Huber, W.5
Klaus, W.6
Kostrewa, D.7
Kuehne, H.8
Luebbers, T.9
Meunier-Keller, N.10
-
86
-
-
0035324944
-
-
Hann, M. M.; Leach, A. R.; Harper, G. J. Chem. Inf. Comput. Sei. 2001, 41, 856-864.
-
(2001)
J. Chem. Inf. Comput. Sei
, vol.41
, pp. 856-864
-
-
Hann, M.M.1
Leach, A.R.2
Harper, G.3
-
87
-
-
1942453243
-
-
Hopkins, A. L.; Groom, C. R.; Alex, A. Drug Dise. Today 2004, 9, 430-431.
-
(2004)
Drug Dise. Today
, vol.9
, pp. 430-431
-
-
Hopkins, A.L.1
Groom, C.R.2
Alex, A.3
-
88
-
-
0032196541
-
-
Sun, Y; Ewing, T J.; Skillman, A. G.; Kuntz, I. D. J. Comput.-Aided Mol. Des. 1998, 12, 597-604.
-
(1998)
J. Comput.-Aided Mol. Des
, vol.12
, pp. 597-604
-
-
Sun, Y.1
Ewing, T.J.2
Skillman, A.G.3
Kuntz, I.D.4
-
89
-
-
2442706574
-
-
Källblad, P.; Todorov, N. P; Willems, H.; Alberts, I. L. J. Med. Chem. 2004, 47, 2761-2767.
-
(2004)
J. Med. Chem
, vol.47
, pp. 2761-2767
-
-
Källblad, P.1
Todorov, N.P.2
Willems, H.3
Alberts, I.L.4
-
91
-
-
0034710867
-
-
Villa, J.; Strajbl, M.; Glennon, T. M.; Sham, Y Y; Chu, Z. T; Warshel, A. Proe. Natl. Aead. USA 2000, 97, 11899-11904.
-
(2000)
Proe. Natl. Aead. USA
, vol.97
, pp. 11899-11904
-
-
Villa, J.1
Strajbl, M.2
Glennon, T.M.3
Sham, Y.Y.4
Chu, Z.T.5
Warshel, A.6
-
94
-
-
0029995624
-
-
Head, R. D.; Smythe, M. L.; Oprea, T I.; Waller, C. L.; Green, S. M.; Marshall, G. R. J. Am. Chem. Soe. 1996, 118, 3959-3969.
-
(1996)
J. Am. Chem. Soe
, vol.118
, pp. 3959-3969
-
-
Head, R.D.1
Smythe, M.L.2
Oprea, T.I.3
Waller, C.L.4
Green, S.M.5
Marshall, G.R.6
-
95
-
-
11644261806
-
-
Morris, G. M.; Goodsell, D. S.; Halliday, R. S.; Huey, R.; Hart, W E.; Belew, R. K.; Olson, A. J. Comput. Chem. 1998, 19, 1639-1662.
-
(1998)
J. Comput. Chem
, vol.19
, pp. 1639-1662
-
-
Morris, G.M.1
Goodsell, D.S.2
Halliday, R.S.3
Huey, R.4
Hart, W.E.5
Belew, R.K.6
Olson, A.7
-
96
-
-
84906426318
-
-
Gehlhaar, D. K.; Larson, V; Luty, B. A.; Rose, P W; Verkhivker, G. M. Int. J. Quant. Chem. 1999, 72, 73-84.
-
(1999)
Int. J. Quant. Chem
, vol.72
, pp. 73-84
-
-
Gehlhaar, D.K.1
Larson, V.2
Luty, B.A.3
Rose, P.W.4
Verkhivker, G.M.5
-
98
-
-
0031226772
-
-
Eldridge, M. D.; Murray, C. W; Auton, T. R.; Paolini, G. V; Mee, R. P. J. Comput.-Aided Mol Des. 1997, 11, 425-445.
-
(1997)
J. Comput.-Aided Mol Des
, vol.11
, pp. 425-445
-
-
Eldridge, M.D.1
Murray, C.W.2
Auton, T.R.3
Paolini, G.V.4
Mee, R.P.5
-
101
-
-
0034645763
-
-
Gohlke, H.; Hendlich, M.; Klebe, G. Mol Biol 2000, 295, 337-356.
-
(2000)
Mol Biol
, vol.295
, pp. 337-356
-
-
Gohlke, H.1
Hendlich, M.2
Klebe, G.3
-
104
-
-
0037763817
-
-
Wang, R.; Lu, Y; Wang, S. J. Med. Chem. 2003, 46, 2287-2303.
-
(2003)
J. Med. Chem
, vol.46
, pp. 2287-2303
-
-
Wang, R.1
Lu, Y.2
Wang, S.3
-
105
-
-
0032560959
-
-
Srinivasan, J.; Cheatham, T E., III.; Cieplak, P; Kollman, P A.; Case, D. A. J. Am. Chem. Soe. 1998, 120, 9401-9409.
-
(1998)
J. Am. Chem. Soe
, vol.120
, pp. 9401-9409
-
-
Srinivasan, J.1
Cheatham III, T.E.2
Cieplak, P.3
Kollman, P.A.4
Case, D.A.5
-
106
-
-
0028155689
-
-
Aqvist, J.; Medina, C.; Samuelson, J.-E. Protein. Eng. 1994, 7, 385-391.
-
(1994)
Protein. Eng
, vol.7
, pp. 385-391
-
-
Aqvist, J.1
Medina, C.2
Samuelson, J.-E.3
-
107
-
-
2542586266
-
-
Rizzo, R. C.; Toba, S.; Kuntz, I. D. J. Med. Chem. 2004, 47, 3065-3074.
-
(2004)
J. Med. Chem
, vol.47
, pp. 3065-3074
-
-
Rizzo, R.C.1
Toba, S.2
Kuntz, I.D.3
-
109
-
-
20444377245
-
-
Kuhn, B.; Gerber, P.; Schulz-Gasch, T; Stahl, M. J. Med. Chem. 2005, 48, 4040-4048.
-
(2005)
J. Med. Chem
, vol.48
, pp. 4040-4048
-
-
Kuhn, B.1
Gerber, P.2
Schulz-Gasch, T.3
Stahl, M.4
-
110
-
-
0036535906
-
-
Verkhivker, G. M.; Bouzida, D.; Gehlaar, D. K.; Rejto, P. A.; Freer, S. T; Pose, P W Curr. Opin. Struet. Biol. 2002, 12, 197-203.
-
(2002)
Curr. Opin. Struet. Biol
, vol.12
, pp. 197-203
-
-
Verkhivker, G.M.1
Bouzida, D.2
Gehlaar, D.K.3
Rejto, P.A.4
Freer, S.T.5
Pose, P.W.6
-
112
-
-
1642458726
-
-
Lloyd, D. G.; Bú́nemann, C. L.; Todorov, N. P; Manallack, D. T; Dean, P. M. J. Med. Chem. 2004, 47, 493-496.
-
(2004)
J. Med. Chem
, vol.47
, pp. 493-496
-
-
Lloyd, D.G.1
Bú́nemann, C.L.2
Todorov, N.P.3
Manallack, D.T.4
Dean, P.M.5
-
113
-
-
0002795262
-
Minireceptors and Pseudoreceptors
-
In, Kubinyi, H., Ed.; Escom: Leiden
-
Snyder, J. P; Rao, S. N.; Koehler, K. F A. Vedani, Minireceptors and Pseudoreceptors. In 3D QSAR in Drug Design: Theory, Methods and Applieations; Kubinyi, H., Ed.; Escom: Leiden, 1993, pp 336-354.
-
(1993)
3D QSAR in Drug Design: Theory, Methods and Applieations
, pp. 336-354
-
-
Snyder, J.P.1
Rao, S.N.2
Koehler, K.F.A.3
Vedani4
-
114
-
-
0029065636
-
-
Hahn, M. J. Med. Chem. 1995, 38, 2080-2090.
-
(1995)
J. Med. Chem
, vol.38
, pp. 2080-2090
-
-
Hahn, M.1
-
115
-
-
0033576680
-
-
Charifson, P. S.; Corkeiy, J. J.; Murcko, M. A.; Walters, W P. J. Med. Chem. 1999, 42, 5100-5109.
-
(1999)
J. Med. Chem
, vol.42
, pp. 5100-5109
-
-
Charifson, P.S.1
Corkeiy, J.J.2
Murcko, M.A.3
Walters, W.P.4
-
117
-
-
0346962971
-
-
Deng, Z.; Chuaqui, C.; Singh, J. J. Med. Chem. 2004, 47, 337-344.
-
(2004)
J. Med. Chem
, vol.47
, pp. 337-344
-
-
Deng, Z.1
Chuaqui, C.2
Singh, J.3
-
118
-
-
21244496075
-
-
Stahl, M.; Mauser, H.; Tsui, M.; Taylor, N. R. J. Med. Chem. 2005, 48, 4358-4366.
-
(2005)
J. Med. Chem
, vol.48
, pp. 4358-4366
-
-
Stahl, M.1
Mauser, H.2
Tsui, M.3
Taylor, N.R.4
-
119
-
-
3242688618
-
-
Stahl, M.; Todorov, N. P.; James, T; Mauser, H.; Boehm, H. J.; Dean, P. M. J. Comput.-Aided Mol. Des. 2002, 16, 459-478.
-
(2002)
J. Comput.-Aided Mol. Des
, vol.16
, pp. 459-478
-
-
Stahl, M.1
Todorov, N.P.2
James, T.3
Mauser, H.4
Boehm, H.J.5
Dean, P.M.6
-
122
-
-
0030963674
-
-
McCarthy, J. D.; Hogle, J. M.; Karplus, M. Proteins 1997, 29, 32-58.
-
(1997)
Proteins
, vol.29
, pp. 32-58
-
-
McCarthy, J.D.1
Hogle, J.M.2
Karplus, M.3
-
123
-
-
0035954861
-
-
Ripka, A. S.; Satyshur, K. A.; Bohacek, R. S.; Rich, D. H. Org. Lett. 2001, 3, 2309-2312.
-
(2001)
Org. Lett
, vol.3
, pp. 2309-2312
-
-
Ripka, A.S.1
Satyshur, K.A.2
Bohacek, R.S.3
Rich, D.H.4
-
124
-
-
0037022302
-
-
Grzybowski, B. A.; Ishchenko, A. V; Kim, C. Y; Topalov, G.; Chapman, R.; Christianson, D. W; Whitesides, G. M.; Shakhnovich, E. I. Proe. Natl. Aead. Sei. USA 2002, 99, 1270-1273.
-
(2002)
Proe. Natl. Aead. Sei. USA
, vol.99
, pp. 1270-1273
-
-
Grzybowski, B.A.1
Ishchenko, A.V.2
Kim, C.Y.3
Topalov, G.4
Chapman, R.5
Christianson, D.W.6
Whitesides, G.M.7
Shakhnovich, E.I.8
-
125
-
-
33646237785
-
-
Firth-Clark, S.; Williams, A.; Willems, H. M. G.; Harris, W J. Chem. Inf Model. 2005, 46, 642-647.
-
(2005)
Chem. Inf Model
, vol.46
, pp. 642-647
-
-
Firth-Clark, S.1
Williams, A.2
Willems, H.M.G.3
Harris, W.J.4
-
128
-
-
0036022958
-
-
Hindle, S. A.; Rarey, M.; Buning, C.; Lengauer, T. J. Comput.-Aided Mol. Des. 2002, 16, 129-149.
-
(2002)
J. Comput.-Aided Mol. Des
, vol.16
, pp. 129-149
-
-
Hindle, S.A.1
Rarey, M.2
Buning, C.3
Lengauer, T.4
-
130
-
-
84906438391
-
-
Bouzida, D.; Rejto, P. A.; Arthurs, S.; Colson, A. B.; Freer, S. T; Bursavich, M. G.; Rich, E. H. J. Med. Chem. 2002, 45, 541-558.
-
(2002)
J. Med. Chem
, vol.45
, pp. 541-558
-
-
Bouzida, D.1
Rejto, P.A.2
Arthurs, S.3
Colson, A.B.4
Freer, S.T.5
Bursavich, M.G.6
Rich, E.H.7
-
131
-
-
12144278681
-
-
Ragno, R.; Frasca, S.; Manetti, F; Brizzi, A.; Massa, S. J. Med. Chem. 2004, 48, 200-212.
-
(2004)
Med. Chem
, vol.48
, pp. 200-212
-
-
Ragno, R.1
Frasca, S.2
Manetti, F.3
Brizzi, A.4
Massa, S.J.5
-
133
-
-
10044268555
-
-
Fernandez, M. X.; Kairys, V; Gilson, M. K. J. Chem. Inf. Comput. Sei. 2004, 44, 1961-1970.
-
(2004)
J. Chem. Inf. Comput. Sei
, vol.44
, pp. 1961-1970
-
-
Fernandez, M.X.1
Kairys, V.2
Gilson, M.K.3
-
134
-
-
1842471241
-
-
Wei, B. Q.; Weaver, L. H.; Ferrari, A. M.; Matthews, B. W; Shoichet, B. K. J. Mol. Biol. 2004, 337, 1161-1182.
-
(2004)
J. Mol. Biol
, vol.337
, pp. 1161-1182
-
-
Wei, B.Q.1
Weaver, L.H.2
Ferrari, A.M.3
Matthews, B.W.4
Shoichet, B.K.5
-
135
-
-
0035957528
-
-
Claussen, H.; Buning, C.; Rarey, M.; Lengauer, T. J. Mol. Biol. 2001, 308, 377-395.
-
(2001)
J. Mol. Biol
, vol.308
, pp. 377-395
-
-
Claussen, H.1
Buning, C.2
Rarey, M.3
Lengauer, T.4
-
136
-
-
0002833057
-
-
Apostolakis, J.; Pluckthun, A.; Caflisch, A. J. Comput. Chem. 1998, 19, 21-37.
-
(1998)
J. Comput. Chem
, vol.19
, pp. 21-37
-
-
Apostolakis, J.1
Pluckthun, A.2
Caflisch, A.3
-
138
-
-
0031581852
-
-
Knegtel, R. M. A.; Kuntz, I. D.; Oshiro, C. M. J. Mol. Biol. 1997, 266, 424-440.
-
(1997)
J. Mol. Biol
, vol.266
, pp. 424-440
-
-
Knegtel, R.M.A.1
Kuntz, I.D.2
Oshiro, C.M.3
-
139
-
-
0036137713
-
-
Österberg, F; Morris, G. M.; Sanner, M. F; Olsen, A. J.; Goodsell, D. S. Struct. Funct. Genet. 2002, 46, 34-40.
-
(2002)
Struct. Funct. Genet
, vol.46
, pp. 34-40
-
-
Österberg, F.1
Morris, G.M.2
Sanner, M.F.3
Olsen, A.J.4
Goodsell, D.S.5
-
145
-
-
0037379786
-
-
Frimurer, T M.; Peters, G. H.; Iversen, L. F; Andersen, H. S.; Moller, N. P.; Olsen, O. H. Biophys. J. 2003, 84, 2273-2281.
-
(2003)
Biophys. J
, vol.84
, pp. 2273-2281
-
-
Frimurer, T.M.1
Peters, G.H.2
Iversen, L.F.3
Andersen, H.S.4
Moller, N.P.5
Olsen, O.H.6
-
146
-
-
0042282803
-
-
Taylor, R. D.; Jewsbury, P. J.; Essex, J. W J. Comput. Chem. 2003, 24, 1637-1656.
-
(2003)
J. Comput. Chem
, vol.24
, pp. 1637-1656
-
-
Taylor, R.D.1
Jewsbury, P.J.2
Essex, J.W.3
-
147
-
-
0026589733
-
-
Desmet, J.; De Maeyer, M.; Hazes, B.; Lasters, I. Nature 1992, 356, 539-542.
-
(1992)
Nature
, vol.356
, pp. 539-542
-
-
Desmet, J.1
De Maeyer, M.2
Hazes, B.3
Lasters, I.4
-
149
-
-
0029591934
-
-
Keller, D.; Shibata, M.; Markus, E.; Ornstein, R.; Rein, R. Protein Eng. 1995, 8, 893-904.
-
(1995)
Protein Eng
, vol.8
, pp. 893-904
-
-
Keller, D.1
Shibata, M.2
Markus, E.3
Ornstein, R.4
Rein, R.5
-
150
-
-
0034682869
-
-
Wernish, L.; Hery, S.; Wodak, S. L. J. Mol. Biol. 2000, 301, 713-736.
-
(2000)
J. Mol. Biol
, vol.301
, pp. 713-736
-
-
Wernish, L.1
Hery, S.2
Wodak, S.L.3
-
151
-
-
17344380633
-
-
Fernandez-Recio, J.; Totrov, M.; Abagyan, R. Proteins 2003, 52, 113-117.
-
(2003)
Proteins
, vol.52
, pp. 113-117
-
-
Fernandez-Recio, J.1
Totrov, M.2
Abagyan, R.3
-
152
-
-
0032718788
-
-
Murray, C. W; Baxter, C. A.; Frenkel, A. D. J. Comput.-Aided Mol. Des. 1999, 13, 547-562.
-
(1999)
J. Comput.-Aided Mol. Des
, vol.13
, pp. 547-562
-
-
Murray, C.W.1
Baxter, C.A.2
Frenkel, A.D.3
-
153
-
-
0034656949
-
-
Najmanovich, R.; Kuttner, J.; Sobolev, V; Edelman, E. Proteins 2000, 39, 261-268.
-
(2000)
Proteins
, vol.39
, pp. 261-268
-
-
Najmanovich, R.1
Kuttner, J.2
Sobolev, V.3
Edelman, E.4
-
155
-
-
1442281405
-
-
Coutsias, E. A.; Seok, C.; Jacobson, M. P.; Dill, K. A. J. Comput. Chem. 2004, 25, 510-528.
-
(2004)
J. Comput. Chem
, vol.25
, pp. 510-528
-
-
Coutsias, E.A.1
Seok, C.2
Jacobson, M.P.3
Dill, K.A.4
-
156
-
-
0012280704
-
Structure Calculation of Protein Segments Connecting Domains with Defined Secondary Structure: A Simulated Annealing Monte Carlo Combined with Biased Scaled Collective Variables Technique
-
In, Hark, K., Schlick, T, Eds.; Springer-Verlag: New York
-
Hassan, S. A.; Mehler, E. L.; Weinstein, H. Structure Calculation of Protein Segments Connecting Domains with Defined Secondary Structure: A Simulated Annealing Monte Carlo Combined with Biased Scaled Collective Variables Technique. In Lecture Notes in Computational Science and Engineering·; Hark, K., Schlick, T, Eds.; Springer-Verlag: New York, 2002; Vol. 24, pp 197-231.
-
(2002)
Lecture Notes in Computational Science and Engineering·
, vol.24
, pp. 197-231
-
-
Hassan, S.A.1
Mehler, E.L.2
Weinstein, H.3
-
161
-
-
0035731507
-
-
Zhu, J.; Fan, H.; Liu, H.; Shi, Y J. Comput.-Aided Mol Des. 2001, 15, 979-996.
-
(2001)
J. Comput.-Aided Mol Des
, vol.15
, pp. 979-996
-
-
Zhu, J.1
Fan, H.2
Liu, H.3
Shi, Y.4
-
162
-
-
27144484954
-
-
Alberts, I. L.; Todorov, N. P; Dean, P. M. J. Med. Chem. 2005, 48, 6585-6596.
-
(2005)
J. Med. Chem
, vol.48
, pp. 6585-6596
-
-
Alberts, I.L.1
Todorov, N.P.2
Dean, P.M.3
-
163
-
-
0032961895
-
-
Rarey, M.; Kramer, B.; Lengauer, T Proteins 1999, 34, 17-28.
-
(1999)
Proteins
, vol.34
, pp. 17-28
-
-
Rarey, M.1
Kramer, B.2
Lengauer, T.3
-
166
-
-
0029794940
-
-
Janin, J. Proteins 1996, 25, 438-445.
-
(1996)
Proteins
, vol.25
, pp. 438-445
-
-
Janin, J.1
-
168
-
-
0034632795
-
-
Kastenholz, M. A.; Pastor, M.; Cruciani, G.; Haaksma, E. E. J.; Fox, T. J. Med. Chem. 2000, 43, 3033-3044.
-
(2000)
J. Med. Chem
, vol.43
, pp. 3033-3044
-
-
Kastenholz, M.A.1
Pastor, M.2
Cruciani, G.3
Haaksma, E.E.J.4
Fox, T.5
-
169
-
-
0036775883
-
-
Greenbaum, D. C.; Arnold, W D.; Lu, F; Hayrapetian, L.; Baruch, A.; Krumrine, J.; Toba, S.; Chehade, K.; Bromme, D.; Kuntz, I. D. Chem. Biol. 2002, 9, 1085-1094.
-
(2002)
Chem. Biol
, vol.9
, pp. 1085-1094
-
-
Greenbaum, D.C.1
Arnold, W.D.2
Lu, F.3
Hayrapetian, L.4
Baruch, A.5
Krumrine, J.6
Toba, S.7
Chehade, K.8
Bromme, D.9
Kuntz, I.D.10
-
170
-
-
0141566733
-
-
Baskin, I. I.; Tikhonova, I. G.; Palyulin, V. A.; Zefirov, N. S. J. Med. Chem. 2003, 46, 4063-4069.
-
(2003)
J. Med. Chem
, vol.46
, pp. 4063-4069
-
-
Baskin, I.I.1
Tikhonova, I.G.2
Palyulin, V.A.3
Zefirov, N.S.4
-
171
-
-
18344392489
-
-
Todorov, N. P.; Bunemann, C. L.; Alberts, I. L. J. Chem. Inf. Model. 2005, 45, 314-320.
-
(2005)
J. Chem. Inf. Model
, vol.45
, pp. 314-320
-
-
Todorov, N.P.1
Bunemann, C.L.2
Alberts, I.L.3
|