-
1
-
-
44949173950
-
-
Venhorst, J.; Nunez, S.; Terpstra, J. W.; Kruse, C. G. J. Med. Chem. 2008, 51, 3222-3229
-
(2008)
J. Med. Chem.
, vol.51
, pp. 3222-3229
-
-
Venhorst, J.1
Nunez, S.2
Terpstra, J.W.3
Kruse, C.G.4
-
2
-
-
0034649618
-
-
Bissantz, C.; Folkers, G.; Rognan, D. J. Med. Chem. 2000, 43, 4759-4767
-
(2000)
J. Med. Chem.
, vol.43
, pp. 4759-4767
-
-
Bissantz, C.1
Folkers, G.2
Rognan, D.3
-
4
-
-
13944263886
-
-
Cummings, M. D.; DesJarlais, R. L.; Gibbs, A. C.; Mohan, V.; Jaeger, E. P. J. Med. Chem. 2005, 48, 962
-
(2005)
J. Med. Chem.
, vol.48
, pp. 962
-
-
Cummings, M.D.1
Desjarlais, R.L.2
Gibbs, A.C.3
Mohan, V.4
Jaeger, E.P.5
-
5
-
-
34547673017
-
-
McGaughey, G. B.; Sheridan, R. P.; Bayly, C. I.; Culberson, J. C.; Kreatsoulas, C.; Lindsley, S.; Maiorov, V.; Truchon, J.-F.; Cornell, W. D. J. Chem. Inf. Model. 2007, 47, 1504-1519
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 1504-1519
-
-
McGaughey, G.B.1
Sheridan, R.P.2
Bayly, C.I.3
Culberson, J.C.4
Kreatsoulas, C.5
Lindsley, S.6
Maiorov, V.7
Truchon, J.-F.8
Cornell, W.D.9
-
6
-
-
34547661861
-
-
Zhou, Z.; Felts, A. K.; Friesner, R. A.; Levy, R. M. J. Chem. Inf. Model. 2007, 47, 1599-1608
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 1599-1608
-
-
Zhou, Z.1
Felts, A.K.2
Friesner, R.A.3
Levy, R.M.4
-
7
-
-
41349093325
-
-
Sheridan, R.; McGaughey, G.; Cornell, W. J. Comput.-Aided Mol. Des. 2008, 22, 257-265
-
(2008)
J. Comput.-Aided Mol. Des.
, vol.22
, pp. 257-265
-
-
Sheridan, R.1
McGaughey, G.2
Cornell, W.3
-
8
-
-
33749260698
-
-
Warren, G. L.; Andrews, C. W.; Capelli, A.-M.; Clarke, B.; LaLonde, J.; Lambert, M. H.; Lindvall, M.; Nevins, N.; Semus, S. F.; Senger, S.; Tedesco, G.; Wall, I. D.; Woolven, J. M.; Peishoff, C. E.; Head, M. S. J. Med. Chem. 2005, 49, 5912-5931
-
(2005)
J. Med. Chem.
, vol.49
, pp. 5912-5931
-
-
Warren, G.L.1
Andrews, C.W.2
Capelli, A.-M.3
Clarke, B.4
Lalonde, J.5
Lambert, M.H.6
Lindvall, M.7
Nevins, N.8
Semus, S.F.9
Senger, S.10
Tedesco, G.11
Wall, I.D.12
Woolven, J.M.13
Peishoff, C.E.14
Head, M.S.15
-
9
-
-
33749260698
-
-
Warren, G. L.; Andrews, C. W.; Capelli, A.-M.; Clarke, B.; LaLonde, J.; Lambert, M. H.; Lindvall, M.; Nevins, N.; Semus, S. F.; Senger, S.; Tedesco, G.; Wall, I. D.; Woolven, J. M.; Peishoff, C. E.; Head, M. S. J. Med. Chem. 2006, 49, 5912-5931
-
(2006)
J. Med. Chem.
, vol.49
, pp. 5912-5931
-
-
Warren, G.L.1
Andrews, C.W.2
Capelli, A.-M.3
Clarke, B.4
Lalonde, J.5
Lambert, M.H.6
Lindvall, M.7
Nevins, N.8
Semus, S.F.9
Senger, S.10
Tedesco, G.11
Wall, I.D.12
Woolven, J.M.13
Peishoff, C.E.14
Head, M.S.15
-
10
-
-
33846212271
-
-
Hawkins, P. C. D.; Skillman, A. G.; Nicholls, A. J. Med. Chem. 2006, 50, 74-82
-
(2006)
J. Med. Chem.
, vol.50
, pp. 74-82
-
-
Hawkins, P.C.D.1
Skillman, A.G.2
Nicholls, A.3
-
11
-
-
44449162145
-
-
Moffat, K.; Gillet, V. J.; Whittle, M.; Bravi, G.; Leach, A. R. J. Chem. Inf. Model. 2008, 48, 719-729
-
(2008)
J. Chem. Inf. Model.
, vol.48
, pp. 719-729
-
-
Moffat, K.1
Gillet, V.J.2
Whittle, M.3
Bravi, G.4
Leach, A.R.5
-
12
-
-
37149053519
-
-
Hristozov, D.; Oprea, T.; Gasteiger, J. J. Comput.-Aided Mol. Des. 2007, 21, 617-640
-
(2007)
J. Comput.-Aided Mol. Des.
, vol.21
, pp. 617-640
-
-
Hristozov, D.1
Oprea, T.2
Gasteiger, J.3
-
13
-
-
10244222365
-
-
Hert, J.; Willett, P.; Wilton, D. J.; Acklin, P.; Azzaoui, K.; Jacoby, E.; Schuffenhauer, A. Org. Biomol. Chem. 2004, 2, 3256-3266
-
(2004)
Org. Biomol. Chem.
, vol.2
, pp. 3256-3266
-
-
Hert, J.1
Willett, P.2
Wilton, D.J.3
Acklin, P.4
Azzaoui, K.5
Jacoby, E.6
Schuffenhauer, A.7
-
17
-
-
4043073398
-
-
Yang, C.; Pflugrath, J. W.; Camper, D. L.; Foster, M. L.; Pernich, D. J.; Walsh, T. A. Biochemistry 2004, 43, 10414-10423
-
(2004)
Biochemistry
, vol.43
, pp. 10414-10423
-
-
Yang, C.1
Pflugrath, J.W.2
Camper, D.L.3
Foster, M.L.4
Pernich, D.J.5
Walsh, T.A.6
-
18
-
-
34447103297
-
-
Dayan, F. E.; Duke, S. O.; Sauldubois, A.; Singh, N.; McCurdy, C.; Cantrell, C. Phytochemistry 2007, 68, 2004-2014
-
(2007)
Phytochemistry
, vol.68
, pp. 2004-2014
-
-
Dayan, F.E.1
Duke, S.O.2
Sauldubois, A.3
Singh, N.4
McCurdy, C.5
Cantrell, C.6
-
19
-
-
66349096552
-
-
Beaudegnies, R.; Edmunds, A. J. F.; Fraser, T. E. M.; Hall, R. G.; Hawkes, T. R.; Mitchell, G.; Schaetzer, J.; Wendeborn, S.; Wibley, J. Bioorg. Med. Chem. 2009, 17, 4134-4152
-
(2009)
Bioorg. Med. Chem.
, vol.17
, pp. 4134-4152
-
-
Beaudegnies, R.1
Edmunds, A.J.F.2
Fraser, T.E.M.3
Hall, R.G.4
Hawkes, T.R.5
Mitchell, G.6
Schaetzer, J.7
Wendeborn, S.8
Wibley, J.9
-
21
-
-
77952746509
-
-
version 4.0; The Cambridge Crystallographic Data Centre: Cambridge, U.K., 2010
-
Gold, version 4.0; The Cambridge Crystallographic Data Centre: Cambridge, U.K., 2010.
-
Gold
-
-
-
22
-
-
77952747574
-
-
Marcel, L. V.; Jason, C. C.; Michael, J. H.; Christopher, W. M.; Richard, D. T. Proteins: Struct., Funct., Genet. 2003, 52, 609-623
-
(2003)
Proteins: Struct., Funct., Genet.
, vol.52
, pp. 609-623
-
-
Marcel, L.V.1
Jason, C.C.2
Michael, J.H.3
Christopher, W.M.4
Richard, D.T.5
-
23
-
-
0028854034
-
-
Jones, G.; Willett, P.; Glen, R. C. J. Mol. Biol. 1995, 245, 43-53
-
(1995)
J. Mol. Biol.
, vol.245
, pp. 43-53
-
-
Jones, G.1
Willett, P.2
Glen, R.C.3
-
24
-
-
0031552362
-
-
Jones, G.; Willett, P.; Glen, R. C.; Leach, A. R.; Taylor, R. J. Mol. Biol. 1997, 267, 727-748
-
(1997)
J. Mol. Biol.
, vol.267
, pp. 727-748
-
-
Jones, G.1
Willett, P.2
Glen, R.C.3
Leach, A.R.4
Taylor, R.5
-
25
-
-
77952782054
-
-
version 5.0; Schrödinger, LLC: New York, NY
-
Glide, version 5.0; Schrödinger, LLC: New York, NY, 2008.
-
(2008)
Glide
-
-
-
26
-
-
12144289984
-
-
Friesner, R. A.; Banks, J. L.; Murphy, R. B.; Halgren, T. A.; Klicic, J. J.; Mainz, D. T.; Repasky, M. P.; Knoll, E. H.; Shelley, M.; Perry, J. K.; Shaw, D. E.; Francis, P.; Shenkin, P. S. J. Med. Chem. 2004, 47, 1739-1749
-
(2004)
J. Med. Chem.
, vol.47
, pp. 1739-1749
-
-
Friesner, R.A.1
Banks, J.L.2
Murphy, R.B.3
Halgren, T.A.4
Klicic, J.J.5
Mainz, D.T.6
Repasky, M.P.7
Knoll, E.H.8
Shelley, M.9
Perry, J.K.10
Shaw, D.E.11
Francis, P.12
Shenkin, P.S.13
-
27
-
-
1642310340
-
-
Halgren, T. A.; Murphy, R. B.; Friesner, R. A.; Beard, H. S.; Frye, L. L.; Pollard, W. T.; Banks, J. L. J. Med. Chem. 2004, 47, 1750-1759
-
(2004)
J. Med. Chem.
, vol.47
, pp. 1750-1759
-
-
Halgren, T.A.1
Murphy, R.B.2
Friesner, R.A.3
Beard, H.S.4
Frye, L.L.5
Pollard, W.T.6
Banks, J.L.7
-
28
-
-
77952758686
-
-
version 7.5; Accelrys Inc.: San Diego, CA
-
SciTegic, version 7.5; Accelrys Inc.: San Diego, CA, 2010
-
(2010)
SciTegic
-
-
-
29
-
-
77952760557
-
-
version 3.1; Schrödinger, LLC: New York, NY
-
Phase, version 3.1; Schrödinger, LLC: New York, NY, 2009.
-
(2009)
Phase
-
-
-
30
-
-
77952746724
-
-
version 2.4.1. and EON, version 2.0.1; OpenEyeScientific Software, Inc.: Santa Fe, NM
-
ROCS, version 2.4.1. and EON, version 2.0.1; OpenEyeScientific Software, Inc.: Santa Fe, NM, 2010.
-
(2010)
ROCS
-
-
-
31
-
-
0001109246
-
-
Grant, J. A.; Gallardo, M. A.; Pickup, B. T. J. Comput. Chem. 1996, 17, 1653-1666
-
(1996)
J. Comput. Chem.
, vol.17
, pp. 1653-1666
-
-
Grant, J.A.1
Gallardo, M.A.2
Pickup, B.T.3
-
32
-
-
14944348527
-
-
Rush, T. S.; Grant, J. A.; Mosyak, L.; Nicholls, A. J. Med. Chem. 2005, 48, 1489-1495
-
(2005)
J. Med. Chem.
, vol.48
, pp. 1489-1495
-
-
Rush, T.S.1
Grant, J.A.2
Mosyak, L.3
Nicholls, A.4
-
33
-
-
65249117481
-
-
Hevener, K. E.; Zhao, W.; Ball, D. M.; Babaoglu, K.; Qi, J.; White, S. W.; Lee, R. E. J. Chem. Inf. Model. 2009, 49, 444-460
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 444-460
-
-
Hevener, K.E.1
Zhao, W.2
Ball, D.M.3
Babaoglu, K.4
Qi, J.5
White, S.W.6
Lee, R.E.7
-
34
-
-
67249096968
-
-
Tresadern, G.; Bemporad, D.; Howe, T. J. Mol. Graphics Modell., 2009, 27, 860 - 870.
-
(2009)
J. Mol. Graphics Modell.
, vol.27
, pp. 860-870
-
-
Tresadern, G.1
Bemporad, D.2
Howe, T.3
-
35
-
-
42149089443
-
-
Perez-Nueno, V. I.; Ritchie, D. W.; Rabal, O.; Pascual, R.; Borrell, J. I.; Teixido, J. J. Chem. Inf. Model. 2008, 48, 509-533
-
(2008)
J. Chem. Inf. Model.
, vol.48
, pp. 509-533
-
-
Perez-Nueno, V.I.1
Ritchie, D.W.2
Rabal, O.3
Pascual, R.4
Borrell, J.I.5
Teixido, J.6
-
36
-
-
37249016887
-
-
Kirchmair, J.; Ristic, S.; Eder, K.; Markt, P.; Wolber, G.; Laggner, C.; Langer, T. J. Chem. Inf. Model. 2007, 47, 2182-2196
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 2182-2196
-
-
Kirchmair, J.1
Ristic, S.2
Eder, K.3
Markt, P.4
Wolber, G.5
Laggner, C.6
Langer, T.7
-
37
-
-
67650097331
-
-
Cross, J. B.; Thompson, D. C.; Rai, B. K.; Baber, J. C.; Fan, K. Y.; Hu, Y.; Humblet, C. J. Chem. Inf. Model. 2009, 49, 1455-1474
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 1455-1474
-
-
Cross, J.B.1
Thompson, D.C.2
Rai, B.K.3
Baber, J.C.4
Fan, K.Y.5
Hu, Y.6
Humblet, C.7
-
38
-
-
33244483907
-
-
Chen, H.; Lyne, P. D.; Giordanetto, F.; Lovell, T.; Li, J. J. Chem. Inf. Model. 2006, 46, 401
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 401
-
-
Chen, H.1
Lyne, P.D.2
Giordanetto, F.3
Lovell, T.4
Li, J.5
-
39
-
-
67650092004
-
-
Wang, Z.; Lu, Y.; Seibel, W.; Miller, D. D.; Li, W. J. Chem. Inf. Model. 2009, 49, 1420-1427
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 1420-1427
-
-
Wang, Z.1
Lu, Y.2
Seibel, W.3
Miller, D.D.4
Li, W.5
-
40
-
-
33846212271
-
-
Hawkins, P. C. D.; Skillman, A. G.; Nicholls, A. J. Med. Chem. 2007, 50, 74-82
-
(2007)
J. Med. Chem.
, vol.50
, pp. 74-82
-
-
Hawkins, P.C.D.1
Skillman, A.G.2
Nicholls, A.3
-
41
-
-
70350501165
-
-
Tiikkainen, P.; Markt, P.; Wolber, G.; Kirchmair, J.; Distinto, S.; Poso, A.; Kallioniemi, O. J. Chem. Inf. Model. 2009, 49, 2168-2178
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 2168-2178
-
-
Tiikkainen, P.1
Markt, P.2
Wolber, G.3
Kirchmair, J.4
Distinto, S.5
Poso, A.6
Kallioniemi, O.7
-
43
-
-
23044513878
-
-
Cole, J. C.; Murray, C. W.; Nissink, J. W. M.; Taylor, R. D.; Taylor, R. Proteins: Struct., Funct., Bioinf. 2005, 60, 325
-
(2005)
Proteins: Struct., Funct., Bioinf.
, vol.60
, pp. 325
-
-
Cole, J.C.1
Murray, C.W.2
Nissink, J.W.M.3
Taylor, R.D.4
Taylor, R.5
-
44
-
-
77952760336
-
-
Schrödinger
-
Schrödinger, www.schrodinger.com.
-
-
-
-
45
-
-
77952757235
-
-
version 2.3.2; Openeye Scientific Software, Inc.: Santa Fe, NM
-
Omega, version 2.3.2; Openeye Scientific Software, Inc.: Santa Fe, NM, 2010.
-
(2010)
Omega
-
-
-
46
-
-
77952780995
-
-
The Cambridge Crystallographic Data Centre: Cambridge, U.K
-
Hermes; The Cambridge Crystallographic Data Centre: Cambridge, U.K., 2010.
-
(2010)
Hermes
-
-
-
47
-
-
65549112317
-
-
Hu, Y.; Lounkine, E.; Bajorath, J. ChemMedChem 2009, 4, 540-548
-
(2009)
ChemMedChem
, vol.4
, pp. 540-548
-
-
Hu, Y.1
Lounkine, E.2
Bajorath, J.3
-
48
-
-
26944503021
-
-
Rogers, D.; Brown, R. D.; Hahn, M. J. Biomol. Screening 2005, 10, 682-686
-
(2005)
J. Biomol. Screening
, vol.10
, pp. 682-686
-
-
Rogers, D.1
Brown, R.D.2
Hahn, M.3
-
49
-
-
61949166066
-
-
Bender, A.; Jenkins, J. L.; Scheiber, J.; Sukuru, S. C. K.; Glick, M.; Davies, J. W. J. Chem. Inf. Model. 2009, 49, 108-119
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 108-119
-
-
Bender, A.1
Jenkins, J.L.2
Scheiber, J.3
Sukuru, S.C.K.4
Glick, M.5
Davies, J.W.6
-
50
-
-
77952757007
-
-
MDL Information Systems: San Leandro, CA
-
MDL keys, MDL Information Systems: San Leandro, CA, 2010.
-
(2010)
MDL Keys
-
-
-
51
-
-
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
-
53
-
-
17144385534
-
-
Triballeau, N.; Acher, F.; Brabet, I.; Pin, J.-P.; Bertrand, H.-O. J. Med. Chem. 2005, 48, 2534-2547
-
(2005)
J. Med. Chem.
, vol.48
, pp. 2534-2547
-
-
Triballeau, N.1
Acher, F.2
Brabet, I.3
Pin, J.-P.4
Bertrand, H.-O.5
-
55
-
-
0029912748
-
-
Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225-11236
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 11225-11236
-
-
Jorgensen, W.L.1
Maxwell, D.S.2
Tirado-Rives, J.3
-
56
-
-
0029440003
-
-
Perkins, T. D. J.; Mills, J. E. J.; Dean, P. M. J. Comput.-Aided Mol. Des. 1995, 9, 479-490
-
(1995)
J. Comput.-Aided Mol. Des.
, vol.9
, pp. 479-490
-
-
Perkins, T.D.J.1
Mills, J.E.J.2
Dean, P.M.3
|