-
1
-
-
0033954256
-
The protein data bank
-
Berman, H. M.; Westbrook, J.; Feng, Z.; Gilliland, G.; Bhat, T. N.; Weissig, H.; Shindyalov, I. N.; Bourne, P. E. The protein data bank. Nucleic Acids Res. 2000, 28, 235-242.
-
(2000)
Nucleic Acids Res.
, vol.28
, pp. 235-242
-
-
Berman, H.M.1
Westbrook, J.2
Feng, Z.3
Gilliland, G.4
Bhat, T.N.5
Weissig, H.6
Shindyalov, I.N.7
Bourne, P.E.8
-
2
-
-
0036051992
-
High-throughput crystallography for lead discovery in drug design
-
Blundell, T. L.; Jhoti, H.; Abell, C. High-throughput crystallography for lead discovery in drug design. Nat. Rev. Drug Discovery 2002, 1, 45-54.
-
(2002)
Nat. Rev. Drug Discovery
, vol.1
, pp. 45-54
-
-
Blundell, T.L.1
Jhoti, H.2
Abell, C.3
-
3
-
-
0037107887
-
Structure-based virtual screening: An overview
-
Lyne, P. Structure-based virtual screening: an overview. Drug Discovery Today 2002, 7 (20), 1047-1055.
-
(2002)
Drug Discovery Today
, vol.7
, Issue.20
, pp. 1047-1055
-
-
Lyne, P.1
-
4
-
-
0028922586
-
LIGPLOT a program to generate schematic diagrams of protein-ligand interactions
-
Wallace, A. C.; Laskowski, R. A.; Thornton, J. M. LIGPLOT: a program to generate schematic diagrams of protein-ligand interactions. Protein Eng. 1995, 8, 127-134.
-
(1995)
Protein Eng.
, vol.8
, pp. 127-134
-
-
Wallace, A.C.1
Laskowski, R.A.2
Thornton, J.M.3
-
6
-
-
0032530336
-
Structural basis of inhibitor selectivity in MAP kinases
-
Wang, Z.; Canagarajah, B. J.; Boehm, J. C.; Kassisa, S.; Cobb, M. H.; Yong, P. R.; Abdel-Meguid, S.; Adams, J. L.; Goldsmith, E. J. Structural basis of inhibitor selectivity in MAP kinases. Structure 1998, 6 (9), 1117-1128.
-
(1998)
Structure
, vol.6
, Issue.9
, pp. 1117-1128
-
-
Wang, Z.1
Canagarajah, B.J.2
Boehm, J.C.3
Kassisa, S.4
Cobb, M.H.5
Yong, P.R.6
Abdel-Meguid, S.7
Adams, J.L.8
Goldsmith, E.J.9
-
7
-
-
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
-
8
-
-
0003797555
-
-
Tripos, Inc.: St. Louis, Missouri
-
SYBYL, version 6.8; Tripos, Inc.: St. Louis, Missouri.
-
SYBYL, Version 6.8
-
-
-
9
-
-
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
-
10
-
-
0031552362
-
Development and validation of a genetic algorithm for flexible docking
-
Jones, G.; Willett, P.; Glen, R. C.; Leach, A. R.; Taylor, R. Development and validation of a genetic algorithm for flexible docking. 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
-
11
-
-
0033545622
-
A general and fast scoring function for protein-ligand interactions: A simplified potential approach
-
Muegge, I.; Martin, Y. C. A general and fast scoring function for protein-ligand interactions: a simplified potential approach. J. Med. Chem. 1999, 42 (5), 791-804.
-
(1999)
J. Med. Chem.
, vol.42
, Issue.5
, pp. 791-804
-
-
Muegge, I.1
Martin, Y.C.2
-
12
-
-
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, 337-356.
-
(2000)
J. Mol. Biol.
, vol.295
, pp. 337-356
-
-
Gohlke, H.1
Hendlich, M.2
Klebe, G.3
-
13
-
-
0033576680
-
Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into protein
-
Charifson, P. S.; Corkery, J. J.; Murcko, M. A.; Walter, W. P. Consensus scoring: a method for obtaining improved hit rates from docking databases of three-dimensional structures into protein. J. Med. Chem. 1999, 42 (25), 5100-5109.
-
(1999)
J. Med. Chem.
, vol.42
, Issue.25
, pp. 5100-5109
-
-
Charifson, P.S.1
Corkery, J.J.2
Murcko, M.A.3
Walter, W.P.4
-
14
-
-
0032945648
-
Recent progress towards the identification of selective inhibitors of serine/threonine protein kinases
-
Adams, J. L.; Lee, D. Recent progress towards the identification of selective inhibitors of serine/threonine protein kinases. Curr. Opin. Drug Discovery Dev. 1999, 2, 96-109.
-
(1999)
Curr. Opin. Drug Discovery Dev.
, vol.2
, pp. 96-109
-
-
Adams, J.L.1
Lee, D.2
-
15
-
-
0035865781
-
Improved scoring of ligand-protein interactions using OWFEG free energy grids
-
Pearlman, D. A.; Charifson, P. S. Improved scoring of ligand-protein interactions using OWFEG free energy grids. J. Med. Chem. 2001, 44, 502-511.
-
(2001)
J. Med. Chem.
, vol.44
, pp. 502-511
-
-
Pearlman, D.A.1
Charifson, P.S.2
-
16
-
-
0346048989
-
-
OpenEye Scientific Software, Inc.: Santa Fe, New Mexico
-
OMEGA; OpenEye Scientific Software, Inc.: Santa Fe, New Mexico.
-
OMEGA
-
-
-
17
-
-
0029020282
-
The eukaryotic protein kinase superfamily: Kinase (catalytic) domain structure and classification
-
Hanks, S. K.; Hunter, T. The eukaryotic protein kinase superfamily: kinase (catalytic) domain structure and classification. FASEB J. 1995, 9, 576-596.
-
(1995)
FASEB J.
, vol.9
, pp. 576-596
-
-
Hanks, S.K.1
Hunter, T.2
-
18
-
-
0026345394
-
Protein kinase catalytic domain sequence database: Identification of conserved features of primary structure and classification of family members
-
Hanks, S. K.; Quinn, A. M. Protein kinase catalytic domain sequence database: identification of conserved features of primary structure and classification of family members. Methods Enzymol. 1991, 200, 38-62.
-
(1991)
Methods Enzymol.
, vol.200
, pp. 38-62
-
-
Hanks, S.K.1
Quinn, A.M.2
-
19
-
-
0015222647
-
The interpretation of protein structures: Estimation of static accessibility
-
Lee, B.; Richards, F. M. The interpretation of protein structures: estimation of static accessibility. J. Mol. Biol. 1971, 55, 379-400.
-
(1971)
J. Mol. Biol.
, vol.55
, pp. 379-400
-
-
Lee, B.1
Richards, F.M.2
-
20
-
-
0028103275
-
The CCP4 suite: Programs for protein crystallography
-
Collaborative Computational Project, Number 4. The CCP4 suite: programs for protein crystallography. Acta Crystallogr. 1994, D50, 760-763.
-
(1994)
Acta Crystallogr.
, vol.D50
, pp. 760-763
-
-
-
21
-
-
0028304962
-
Satisfying hydrogen bonding potential in proteins
-
McDonald, I. K.; Thornton, J. M. Satisfying hydrogen bonding potential in proteins. J. Mol. Biol. 1994, 238, 777-793.
-
(1994)
J. Mol. Biol.
, vol.238
, pp. 777-793
-
-
McDonald, I.K.1
Thornton, J.M.2
-
22
-
-
0000127673
-
2.2 Å refined crystal structure of the catalytic subunit of cAMP-dependent protein kinase complexed with Mn-ATP and a peptide inhibitor
-
Zheng, J. H.; Tranfny, E. A.; Knighton, D. R.; Xuong, N. H.; Taylor, S. S.; Teneyck, L. F.; Sowadski, J. M. 2.2 Å refined crystal structure of the catalytic subunit of cAMP-dependent protein kinase complexed with Mn-ATP and a peptide inhibitor. Acta Crystallogr. 1993, D49, 362-365.
-
(1993)
Acta Crystallogr.
, vol.D49
, pp. 362-365
-
-
Zheng, J.H.1
Tranfny, E.A.2
Knighton, D.R.3
Xuong, N.H.4
Taylor, S.S.5
Teneyck, L.F.6
Sowadski, J.M.7
-
23
-
-
0030722030
-
The protein kinase resource
-
Smith, C. M.; Shindyalov, I. N.; Veretnik, S.; Gribskov, M.; Taylor, S. S.; Ten Eyck, L. F.; Bourne, P. E. The protein kinase resource. TIBS 1997, 22 (11), 444-446.
-
(1997)
TIBS
, vol.22
, Issue.11
, pp. 444-446
-
-
Smith, C.M.1
Shindyalov, I.N.2
Veretnik, S.3
Gribskov, M.4
Taylor, S.S.5
Ten Eyck, L.F.6
Bourne, P.E.7
-
24
-
-
84906381446
-
-
Accelrys Inc.: San Diego, CA
-
Insight II; Accelrys Inc.: San Diego, CA.
-
Insight II
-
-
-
25
-
-
5344244908
-
Chemical similarity searching
-
Willet, P. Chemical similarity searching. J. Chem. Inf. Comput. Sci. 1998, 38, 983-996.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 983-996
-
-
Willet, P.1
-
26
-
-
0019280022
-
Clustering methodologies in exploratory data analysis
-
Dubes, R.; Jain, A. K. Clustering methodologies in exploratory data analysis. Adv. Comput. 1980, 19, 113-228.
-
(1980)
Adv. Comput.
, vol.19
, pp. 113-228
-
-
Dubes, R.1
Jain, A.K.2
-
27
-
-
0013157535
-
-
The MathWorks, Inc.: Natick, MA
-
MATLAB, version 6.5; The MathWorks, Inc.: Natick, MA.
-
MATLAB, Version 6.5
-
-
-
29
-
-
0034649618
-
Protein-based virtual screening of chemical databases: 1. Evaluation of different docking/scoring combinations
-
Bissantz, C.; Folkers, G.; Rognan, D. Protein-based virtual screening of chemical databases: 1. Evaluation of different docking/scoring combinations. 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
-
30
-
-
0028773477
-
Three protein kinase structures define a common motif
-
Taylor, S. S.; Radzio-Andzelm, E. Three protein kinase structures define a common motif. Structure 1994, 2, 345-355.
-
(1994)
Structure
, vol.2
, pp. 345-355
-
-
Taylor, S.S.1
Radzio-Andzelm, E.2
-
31
-
-
0035413608
-
Dynamics of cAMP-dependent protein kinases
-
Johnson, D. A.; Akamine, P.; Radzio-Andzelm, E.; Madhusudan; Taylor, S. S. Dynamics of cAMP-dependent protein kinases. Chem. Rev. 2001, 101 (8), 2243-2270.
-
(2001)
Chem. Rev.
, vol.101
, Issue.8
, pp. 2243-2270
-
-
Johnson, D.A.1
Akamine, P.2
Radzio-Andzelm, E.3
Madhusudan4
Taylor, S.S.5
-
32
-
-
0344496021
-
Successful shape-based virtual screening: The discovery of a potent inhibitor of the type-I TGFβ receptor kinase TβRI)
-
in press
-
Singh, J.; Chuaqui, C.; Boriack-Sjodin, P. A.; Lee, W. C.; Ponz, T.; Corbley, M. J.; Cheung, H. K.; Arduini, R. M.; Mead, J. N.; Newman, M. N.; Papadatos, J. L.; Bowes, S.; Josiah, S.; Ling, L. E. Successful shape-based virtual screening: The discovery of a potent inhibitor of the type-I TGFβ receptor kinase TβRI). Biorg. Med. Chem. Lett. 2003, in press.
-
(2003)
Biorg. Med. Chem. Lett.
-
-
Singh, J.1
Chuaqui, C.2
Boriack-Sjodin, P.A.3
Lee, W.C.4
Ponz, T.5
Corbley, M.J.6
Cheung, H.K.7
Arduini, R.M.8
Mead, J.N.9
Newman, M.N.10
Papadatos, J.L.11
Bowes, S.12
Josiah, S.13
Ling, L.E.14
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