-
1
-
-
0036490372
-
NMR in drug discovery
-
Pellecchia, M.; Sem, D.; Wuthrich, K. NMR in drug discovery. Nat. Rev. Drug Discovery 2002, 1, 211-219.
-
(2002)
Nat. Rev. Drug Discovery
, vol.1
, pp. 211-219
-
-
Pellecchia, M.1
Sem, D.2
Wuthrich, K.3
-
2
-
-
14944386286
-
NMR in the hit identification and optimization processes
-
Pellecchia, M.; Becattini, B., Crowell, K. J.; Fattorusso, R.; Forino, M.; Fragai, M.; Jung, D.; Mustelin, M.; Tautz, L. NMR in the hit identification and optimization processes. Expert Opin. Ther. Tar. 2004, 8, 1-15.
-
(2004)
Expert Opin. Ther. Tar.
, vol.8
, pp. 1-15
-
-
Pellecchia, M.1
Becattini, B.2
Crowell, K.J.3
Fattorusso, R.4
Forino, M.5
Fragai, M.6
Jung, D.7
Mustelin, M.8
Tautz, L.9
-
4
-
-
0036931366
-
Caspases: Keys in the ignition of cell death
-
Denault, J. B.; Salvesen, G. S. Caspases: Keys in the ignition of cell death. Chem Rev. 2002, 102, 4489-4500.
-
(2002)
Chem Rev.
, vol.102
, pp. 4489-4500
-
-
Denault, J.B.1
Salvesen, G.S.2
-
5
-
-
0034522342
-
Caspase: Key players in programmed cell death
-
Grutter, M. G. Caspase: Key players in programmed cell death. Curr. Opin. Struct. Biol. 2000, 10, 649-655.
-
(2000)
Curr. Opin. Struct. Biol.
, vol.10
, pp. 649-655
-
-
Grutter, M.G.1
-
6
-
-
0036463649
-
Apoptosis-based therapies
-
Reed, J. C. Apoptosis-based therapies. Nat. Rev. Drug Discovery 2002, 1, 111-121.
-
(2002)
Nat. Rev. Drug Discovery
, vol.1
, pp. 111-121
-
-
Reed, J.C.1
-
7
-
-
0034641918
-
The biochemistry of apoptosis
-
Hengartner, M. O. The biochemistry of apoptosis. Nature 2000, 407, 770-776.
-
(2000)
Nature
, vol.407
, pp. 770-776
-
-
Hengartner, M.O.1
-
8
-
-
0034717269
-
Potent and selective nonpeptide inhibitors of caspases 3 and 7 inhibit apoptosis and maintain cell functionality
-
Lee, D.; Long, S. A.; Adams, J. L.; Chan, G.; Vaidya, K. S.; Francis, T. A.; Kikly, K.; Winkler, J. D.; Sung, C. M.; Debouck, C.; Richardson, S.; Levy, M. A.; DeWolf, W. E., Jr; Keller, P. M.; Tomaszek, T.; Head, M. S.; Ryan, M. D.; Haltiwanger, R. C.; Liang, P. H.; Janson, C. A.; McDevitt, P. J.; Johanson, K.; Concha, N. O.; Chan, W.; Abdel-Meguid, S. S.; Badger, A. M.; Lark, M. W.; Nadeau, D. P.; Silva, L. J.; Gowen, M.; Nuttall, M. E. Potent and selective nonpeptide inhibitors of caspases 3 and 7 inhibit apoptosis and maintain cell functionality. J. Biol. Chem. 2000, 275, 16007-16014.
-
(2000)
J. Biol. Chem.
, vol.275
, pp. 16007-16014
-
-
Lee, D.1
Long, S.A.2
Adams, J.L.3
Chan, G.4
Vaidya, K.S.5
Francis, T.A.6
Kikly, K.7
Winkler, J.D.8
Sung, C.M.9
Debouck, C.10
Richardson, S.11
Levy, M.A.12
Dewolf Jr., W.E.13
Keller, P.M.14
Tomaszek, T.15
Head, M.S.16
Ryan, M.D.17
Haltiwanger, R.C.18
Liang, P.H.19
Janson, C.A.20
McDevitt, P.J.21
Johanson, K.22
Concha, N.O.23
Chan, W.24
Abdel-Meguid, S.S.25
Badger, A.M.26
Lark, M.W.27
Nadeau, D.P.28
Silva, L.J.29
Gowen, M.30
Nuttall, M.E.31
more..
-
9
-
-
0035821595
-
Potent and selective nonpeptide inhibitors of caspase 3 and 7
-
Lee, D.; Long, S. A.; Murray, J. H.; Adams, J. L., Nuttal, M. E.; Nadeau, D. P.; Kikly, K.; Winkler, J. D.; Sung, C. M.; Ryan, D.; DeWolf, Jr W. E. Potent and selective nonpeptide inhibitors of caspase 3 and 7. J. Med. Chem. 2001, 44, 2015-2026.
-
(2001)
J. Med. Chem.
, vol.44
, pp. 2015-2026
-
-
Lee, D.1
Long, S.A.2
Murray, J.H.3
Adams, J.L.4
Nuttal, M.E.5
Nadeau, D.P.6
Kikly, K.7
Winkler, J.D.8
Sung, C.M.9
Ryan, D.10
Dewolf Jr., W.E.11
-
10
-
-
0037038325
-
Identification of potent and selective small-molecule inhibitors of caspase-3 through the use of extended tethering and structure-based drug design
-
Choong, I. C.; Lew, W.; Lee, D.; Pham, P.; Burdett, M. T.; Lam, J. W.; Wiesmann, C.; Luong, T. N.; Fahr, B.; DeLano, W. L.; McDowell, R. S.; Allen, D. A.; Erlanson, D. A.; Gordon, E. M.; O'Brien, T. Identification of potent and selective small-molecule inhibitors of caspase-3 through the use of extended tethering and structure-based drug design. J. Med. Chem. 2002,45, 5005-5022.
-
(2002)
J. Med. Chem.
, vol.45
, pp. 5005-5022
-
-
Choong, I.C.1
Lew, W.2
Lee, D.3
Pham, P.4
Burdett, M.T.5
Lam, J.W.6
Wiesmann, C.7
Luong, T.N.8
Fahr, B.9
Delano, W.L.10
McDowell, R.S.11
Allen, D.A.12
Erlanson, D.A.13
Gordon, E.M.14
O'Brien, T.15
-
11
-
-
0037337035
-
In situ assembly of enzyme inhibitors using extended tethering
-
Erlanson, D. A.; Lam, J. W.; Wiesmann, C.; Luong, T. N.; Simmons, R. L.; DeLano, W. L.; Choong, I. C.; Burdett, M. T.; Flanagan, W. M.; Lee, D.; Gordon, E. M.; O'Brien, T. In situ assembly of enzyme inhibitors using extended tethering. Nat. Biotechnol 2003, 21, 308-314
-
(2003)
Nat. Biotechnol
, vol.21
, pp. 308-314
-
-
Erlanson, D.A.1
Lam, J.W.2
Wiesmann, C.3
Luong, T.N.4
Simmons, R.L.5
Delano, W.L.6
Choong, I.C.7
Burdett, M.T.8
Flanagan, W.M.9
Lee, D.10
Gordon, E.M.11
O'Brien, T.12
-
12
-
-
12444252935
-
Identification of potent and novel small-molecule inhibitors of caspase-3
-
Allen, D. A.; Pham, P.; Choong, I. C.; Fahr, B.; Burdett, M. T.; Lew, W.; DeLano, W. L.; Gordon, E. M.; Lam, J. W.; O'Brien, T.; Lee, D. Identification of potent and novel small-molecule inhibitors of caspase-3. Bioorg. Med. Chem. Lett. 2003, 13, 3651-3655.
-
(2003)
Bioorg. Med. Chem. Lett.
, vol.13
, pp. 3651-3655
-
-
Allen, D.A.1
Pham, P.2
Choong, I.C.3
Fahr, B.4
Burdett, M.T.5
Lew, W.6
Delano, W.L.7
Gordon, E.M.8
Lam, J.W.9
O'Brien, T.10
Lee, D.11
-
13
-
-
0029894013
-
The properties of known drugs. 1. Molecular frameworks
-
Bemis, G. W.; Murcko, M. A. The properties of known drugs. 1. Molecular frameworks. J. Med. Chem. 1996, 39, 2887-2893.
-
(1996)
J. Med. Chem.
, vol.39
, pp. 2887-2893
-
-
Bemis, G.W.1
Murcko, M.A.2
-
14
-
-
0033576605
-
The properties of known drugs. 2. Side chains
-
Bemis, G. W.; Murcko, M. A. The properties of known drugs. 2. Side chains. J. Med. Chem. 1999, 42, 5095-5099.
-
(1999)
J. Med. Chem.
, vol.42
, pp. 5095-5099
-
-
Bemis, G.W.1
Murcko, M.A.2
-
15
-
-
0032832775
-
Drug screening - Beyond the bottleneck
-
Dove, A. Drug screening-Beyond the bottleneck. Nat. Biotechnol. 1999, 17, 859-863.
-
(1999)
Nat. Biotechnol.
, vol.17
, pp. 859-863
-
-
Dove, A.1
-
16
-
-
0344012137
-
A general NMR method for rapid, efficient, and reliable biochemical screening
-
Dalvit, C.; Ardini, E.; Flocco, M.; Fogliatto, G. P.; Mongelli, N.; Veronesi, M. A general NMR method for rapid, efficient, and reliable biochemical screening. J. Am. Chem. Soc. 2003, 125, 14620-14625.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 14620-14625
-
-
Dalvit, C.1
Ardini, E.2
Flocco, M.3
Fogliatto, G.P.4
Mongelli, N.5
Veronesi, M.6
-
17
-
-
0035692794
-
WaterLOGSY as a method for primary NMR screening: Practical aspects and range of applicability
-
Dalvit, C.; Fogliatto, G.; Stewart A.; Veronesi, M.; Stockman, B. WaterLOGSY as a method for primary NMR screening: Practical aspects and range of applicability. J. Biomol. NMR 2001, 21, 349-359.
-
(2001)
J. Biomol. NMR
, vol.21
, pp. 349-359
-
-
Dalvit, C.1
Fogliatto, G.2
Stewart, A.3
Veronesi, M.4
Stockman, B.5
-
18
-
-
0030599010
-
A fast flexible docking method using an incremental construction algorithm
-
Rarey, M.; Kramer, B.; Lengauer, T.; Klebe, G. A fast flexible docking method using an incremental construction algorithm. J. Mol. Biol 1996, 261, 470-489.
-
(1996)
J. Mol. Biol
, vol.261
, pp. 470-489
-
-
Rarey, M.1
Kramer, B.2
Lengauer, T.3
Klebe, G.4
-
19
-
-
0041919542
-
Improved protein-ligand docking using GOLD
-
Verdonk, M. L.; Cole, J. C.; Hartshorn, M. J.; Murray C. W.; R. D. Taylor Improved protein-ligand docking using GOLD. Proteins 2003, 52, 609-623.
-
(2003)
Proteins
, vol.52
, pp. 609-623
-
-
Verdonk, M.L.1
Cole, J.C.2
Hartshorn, M.J.3
Murray, C.W.4
Taylor, R.D.5
-
20
-
-
0036136868
-
Consensus scoring for ligand/protein interactions
-
Clark, R. D.; Strizhev, A.; Leonard, J. M.; Blake, J. F.; Matthew, J. B. Consensus scoring for ligand/protein interactions. J. Mol. Graph. Model. 2002, 20, 281-295.
-
(2002)
J. Mol. Graph. Model.
, vol.20
, pp. 281-295
-
-
Clark, R.D.1
Strizhev, A.2
Leonard, J.M.3
Blake, J.F.4
Matthew, J.B.5
-
21
-
-
0006871386
-
The atomic-resolution structure of human caspase-8, a key activator of apoptosis
-
Watt, W.; Koeplinger, K. A.; Mildner, A. M.; Heinrikson, R. L.,; Tomasselli, A. G.; Watenpaugh, K. D. The atomic-resolution structure of human caspase-8, a key activator of apoptosis. Struct. Folding Des. 1999, 7, 1135-1143.
-
(1999)
Struct. Folding Des.
, vol.7
, pp. 1135-1143
-
-
Watt, W.1
Koeplinger, K.A.2
Mildner, A.M.3
Heinrikson, R.L.4
Tomasselli, A.G.5
Watenpaugh, K.D.6
-
22
-
-
15844393657
-
The three-dimensional structure of apopain/CPP32, a key mediator of apoptosis
-
Rotonda, J.; Nicholson, D. W.; Fazil, K. M.; Gallant, M.; Gareau, Y.; Labelle, M.; Peterson, E. P.; Rasper, D. M.; Ruel, R.; Vaillancourt, J. P.; Thornberry, N. A.; Becker, J. W. The three-dimensional structure of apopain/CPP32, a key mediator of apoptosis. Nat. Struct. Biol. 1996, 3, 619-625.
-
(1996)
Nat. Struct. Biol.
, vol.3
, pp. 619-625
-
-
Rotonda, J.1
Nicholson, D.W.2
Fazil, K.M.3
Gallant, M.4
Gareau, Y.5
Labelle, M.6
Peterson, E.P.7
Rasper, D.M.8
Ruel, R.9
Vaillancourt, J.P.10
Thornberry, N.A.11
Becker, J.W.12
-
23
-
-
0034095571
-
The structures of caspases-1, -3, -7 and -8 reveal the basis for substrate and inhibitor selectivity
-
Wei, Y.; Fox, T.; Chambers, S. P.; Sintchak, J.; Coll, J. T.; Golec, J. M.; Swenson, L.; Wilson, K. P.; Charifson, P. S. The structures of caspases-1, -3, -7 and -8 reveal the basis for substrate and inhibitor selectivity. Chem. Biol. 2000, 7, 423-432.
-
(2000)
Chem. Biol.
, vol.7
, pp. 423-432
-
-
Wei, Y.1
Fox, T.2
Chambers, S.P.3
Sintchak, J.4
Coll, J.T.5
Golec, J.M.6
Swenson, L.7
Wilson, K.P.8
Charifson, P.S.9
-
24
-
-
0033523959
-
Predicting binding affinities of protein ligands from three-dimensional models: Application to peptide binding to class I major histocompatibility proteins
-
Rognan, D.; Lauemoller, S. L.; Holm, A.; Buus, S.; Tschinke, V. Predicting binding affinities of protein ligands from three-dimensional models: Application to peptide binding to class I major histocompatibility proteins. J. Med. Chem. 1999, 42, 4650-4658.
-
(1999)
J. Med. Chem.
, vol.42
, pp. 4650-4658
-
-
Rognan, D.1
Lauemoller, S.L.2
Holm, A.3
Buus, S.4
Tschinke, V.5
-
25
-
-
0032555697
-
Cleavage of BID by caspase 8 mediates the mitochondrial damage in the Fas pathway of apoptosis
-
Li, H.; Zhu, H.; Xu, C. J.; Yuan, J. Cleavage of BID by caspase 8 mediates the mitochondrial damage in the Fas pathway of apoptosis. Cell 1998, 94, 491-501.
-
(1998)
Cell
, vol.94
, pp. 491-501
-
-
Li, H.1
Zhu, H.2
Xu, C.J.3
Yuan, J.4
-
26
-
-
0344838392
-
Structural and functional analysis of caspase active sites
-
Chereau, D.; Kodandapani, L.; Tomaselli, K. J.; Spada, A. P.; Wu, J. C. Structural and functional analysis of caspase active sites. Biochemistry 2003, 42, 4151-4160.
-
(2003)
Biochemistry
, vol.42
, pp. 4151-4160
-
-
Chereau, D.1
Kodandapani, L.2
Tomaselli, K.J.3
Spada, A.P.4
Wu, J.C.5
-
27
-
-
4243468938
-
The cation-π interaction
-
Ma, J. C.; Dougherty, D. A. The cation-π interaction. Chem. Rev. 1997, 97, 1303-1324.
-
(1997)
Chem. Rev.
, vol.97
, pp. 1303-1324
-
-
Ma, J.C.1
Dougherty, D.A.2
-
28
-
-
0036897848
-
Aromatic interactions in model systems
-
Waters, M. L. Aromatic interactions in model systems. Curr. Opin. Chem. Biol. 2002, 6, 736-741.
-
(2002)
Curr. Opin. Chem. Biol.
, vol.6
, pp. 736-741
-
-
Waters, M.L.1
-
29
-
-
0022419375
-
Aromatic-aromatic interaction - A mechanism of protein-structure stabilization
-
Burley, S. K.; Petsko, G. A. Aromatic-aromatic interaction-A mechanism of protein-structure stabilization. Science 1985, 229, 23-28.
-
(1985)
Science
, vol.229
, pp. 23-28
-
-
Burley, S.K.1
Petsko, G.A.2
-
30
-
-
0030043489
-
Cation-π interactions in chemistry and biology: A new view of benzene, Phe, Tyr, and Trp
-
Dougherty, D. A. Cation-π interactions in chemistry and biology: A new view of benzene, Phe, Tyr, and Trp. Science 1996, 271, 163-168.
-
(1996)
Science
, vol.271
, pp. 163-168
-
-
Dougherty, D.A.1
-
31
-
-
3342944872
-
Cation-π interactions studied in a model coiled-coil peptide
-
Slutsky, M. M.; Marsh, E. N. Cation-π interactions studied in a model coiled-coil peptide. Protein Sci. 2004, 13, 2244-2251.
-
(2004)
Protein Sci.
, vol.13
, pp. 2244-2251
-
-
Slutsky, M.M.1
Marsh, E.N.2
-
32
-
-
0032847318
-
Caspases: Preparation and characterization
-
Stennicke, H. R.; Salvesen, G. S. Caspases: Preparation and characterization. Methods 1999, 17, 313-319.
-
(1999)
Methods
, vol.17
, pp. 313-319
-
-
Stennicke, H.R.1
Salvesen, G.S.2
-
33
-
-
0036175914
-
NMR-based structural characterization of large protein-ligand interactions
-
Pellecchia, M.; Meininger, D.; Dong, Q.; Chang, E.; Jack, R.; Sem, D. S. NMR-based structural characterization of large protein-ligand interactions. J. Biomol. NMR 2002, 22, 165-73.
-
(2002)
J. Biomol. NMR
, vol.22
, pp. 165-173
-
-
Pellecchia, M.1
Meininger, D.2
Dong, Q.3
Chang, E.4
Jack, R.5
Sem, D.S.6
-
34
-
-
0037291871
-
A unified model for apical caspase activation
-
Boatright, K. M.; Renatus, M.; Scott, F. L.; Sperandio, S.; Shin, H.; Pedersen, I. M.; Ricci, J. E.; Edris, W. A.; Sutherlin, D. P.; Green, D. R.; Salvesen, G. S. A unified model for apical caspase activation. Mol Cell. 2003, 11, 529-541.
-
(2003)
Mol Cell.
, vol.11
, pp. 529-541
-
-
Boatright, K.M.1
Renatus, M.2
Scott, F.L.3
Sperandio, S.4
Shin, H.5
Pedersen, I.M.6
Ricci, J.E.7
Edris, W.A.8
Sutherlin, D.P.9
Green, D.R.10
Salvesen, G.S.11
-
35
-
-
0034645763
-
Knowledge-based scoring function to predict protein-ligand interactions
-
Gohlke, H.; Hendlich, M.; Klebe, G. Knowledge-based scoring function to predict protein-ligand interactions. J. Mol. Biol. 2000, 295, 337-56.
-
(2000)
J. Mol. Biol.
, vol.295
, pp. 337-356
-
-
Gohlke, H.1
Hendlich, M.2
Klebe, G.3
-
36
-
-
0031226772
-
Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes
-
Eldridge, M.; Murray, C. W.; Auton, T. A.; Paolini, G. V.; Lee, R. P. Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes. J. Comput.-Aided Mol. Des. 1997, 11, 425-445.
-
(1997)
J. Comput.-Aided Mol. Des.
, vol.11
, pp. 425-445
-
-
Eldridge, M.1
Murray, C.W.2
Auton, T.A.3
Paolini, G.V.4
Lee, R.P.5
-
37
-
-
0028454918
-
Texture mapping: A new tool for molecular graphics
-
Teschner, M.; Kenn, C.; Vollhardt, H.; Reiling, S.; Brickmann, J. Texture mapping: A new tool for molecular graphics. J. Mol. Graph. 1994, 12, 98-105.
-
(1994)
J. Mol. Graph.
, vol.12
, pp. 98-105
-
-
Teschner, M.1
Kenn, C.2
Vollhardt, H.3
Reiling, S.4
Brickmann, J.5
-
38
-
-
4344616982
-
Targeting apoptosis via chemical design: Inhibition of Bid-induced cell-death by small organic molecules
-
Becattini, B.; Sareth, S.; Zhai, D.; Crowell, K. J.; Leone, M.; Reed J. C.; Pellecchia, M. Targeting apoptosis via chemical design: Inhibition of Bid-induced cell-death by small organic molecules. Chem. Biol. 2004, 11, 1107-17.
-
(2004)
Chem. Biol.
, vol.11
, pp. 1107-1117
-
-
Becattini, B.1
Sareth, S.2
Zhai, D.3
Crowell, K.J.4
Leone, M.5
Reed, J.C.6
Pellecchia, M.7
-
39
-
-
1842864778
-
Identification of a stable chymase inhibitor using a pharmacophore based database search
-
Koide, Y.; Tatsui, A.; Hasegawa, T.; Murakami, A.; Satho, S.; Yamada, H.; Kazayama, S.; Takahashi, A. Identification of a stable chymase inhibitor using a pharmacophore based database search. Bioor. Med. Chem. 2003, 13, 25-29.
-
(2003)
Bioor. Med. Chem.
, vol.13
, pp. 25-29
-
-
Koide, Y.1
Tatsui, A.2
Hasegawa, T.3
Murakami, A.4
Satho, S.5
Yamada, H.6
Kazayama, S.7
Takahashi, A.8
-
40
-
-
4344654060
-
Discovery of an allosteric site in the caspases
-
Hardy, J. A.; Lam, J.; Nguyen, J. T.; O'Brien, T.; Wells, J. A. Discovery of an allosteric site in the caspases. Proc. Natl. Acad. Sci. U.S.A. 2004, 101, 12461-6.
-
(2004)
Proc. Natl. Acad. Sci. U.S.A.
, vol.101
, pp. 12461-12466
-
-
Hardy, J.A.1
Lam, J.2
Nguyen, J.T.3
O'Brien, T.4
Wells, J.A.5
-
41
-
-
0141792701
-
A specific mechanism of nonspecific inhibition
-
McGovern, S. L.; Helfand, B. T.; Feng, B.; Shoichet, B. K.A specific mechanism of nonspecific inhibition. J. Med. Chem. 2003, 46, 4265-72.
-
(2003)
J. Med. Chem.
, vol.46
, pp. 4265-4272
-
-
McGovern, S.L.1
Helfand, B.T.2
Feng, B.3
Shoichet, B.K.4
-
42
-
-
0037061628
-
A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening
-
McGovern, S. L.; Caselli, E.; Grigorieff, N.; Shoichet, B. K. A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening. J. Med. Chem. 2002,45, 1712-22.
-
(2002)
J. Med. Chem.
, vol.45
, pp. 1712-1722
-
-
McGovern, S.L.1
Caselli, E.2
Grigorieff, N.3
Shoichet, B.K.4
-
43
-
-
1242351553
-
The roles of anthrax toxin in pathogenesis
-
Moayeri, M.; Leppla, S. H. The roles of anthrax toxin in pathogenesis. Curr. Opin. Microbiol. 2004, 7, 19-24.
-
(2004)
Curr. Opin. Microbiol.
, vol.7
, pp. 19-24
-
-
Moayeri, M.1
Leppla, S.H.2
-
44
-
-
4143096903
-
Crystal structures of a ligand-free and malonate-bound human caspase-1: Implications for the mechanism of substrate binding
-
Romanowski, M. J.; Scheer, J. M.; O'Brien, T.; McDowell, R. S. Crystal structures of a ligand-free and malonate-bound human caspase-1: Implications for the mechanism of substrate binding. Structure 2004, 12, 1361-71.
-
(2004)
Structure
, vol.12
, pp. 1361-1371
-
-
Romanowski, M.J.1
Scheer, J.M.2
O'Brien, T.3
McDowell, R.S.4
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