-
1
-
-
0026730489
-
Structure-based strategies for drug design and discovery
-
Kuntz, I. D. (1992) Structure-Based Strategies for Drug Design and Discovery, Science 257, 1078-1082.
-
(1992)
Science
, vol.257
, pp. 1078-1082
-
-
Kuntz, I.D.1
-
2
-
-
0033915678
-
Recent developments in structure-based drug design
-
Klebe, G. (2000) Recent developments in structure-based drug design, J. Mol. Med. 78, 269-281. (Pubitemid 30489711)
-
(2000)
Journal of Molecular Medicine
, vol.78
, Issue.5
, pp. 269-281
-
-
Klebe, G.1
-
3
-
-
67349140440
-
Structurebased drug design: From nucleic acid to membrane protein targets
-
Dailey, M. M., Hait, C., Holt, P. A., Maguire, J. M., Meier, J. B., Miller, M. C., Petraccone, L., and Trent, J. O. (2009) Structurebased drug design: From nucleic acid to membrane protein targets, Exp. Mol. Pathol. 86, 141-150.
-
(2009)
Exp. Mol. Pathol.
, vol.86
, pp. 141-150
-
-
Dailey, M.M.1
Hait, C.2
Holt, P.A.3
Maguire, J.M.4
Meier, J.B.5
Miller, M.C.6
Petraccone, L.7
Trent, J.O.8
-
4
-
-
0027145508
-
Pharmacologically relevant proteins
-
DOI 10.1016/0959-440X(93)90149-F
-
Ealick, S. E., and Armstrong, S. R. (1993) Pharmacologically relevant proteins, Curr. Opin. Struct. Biol. 3, 861-867. (Pubitemid 24001499)
-
(1993)
Current Opinion in Structural Biology
, vol.3
, Issue.6
, pp. 861-867
-
-
Ealick, S.E.1
Armstrong, S.R.2
-
5
-
-
0030111106
-
Molecular docking towards drug discovery
-
DOI 10.1002/(SICI)1099-1352(199603)9:2<175::AID-JMR260>3.0.CO;2-D
-
Gschwend, D. A., Good, A. C., and Kuntz, I. D. (1996) Molecular docking towards drug discovery, J. Mol. Recognit. 9, 175-186. (Pubitemid 26369496)
-
(1996)
Journal of Molecular Recognition
, vol.9
, Issue.2
, pp. 175-186
-
-
Gschwend, D.A.1
Good, A.C.2
Kuntz, I.D.3
-
6
-
-
0032698681
-
Two-stage method for proteinligand docking
-
Hoffmann, D., Kramer, B., Washio, T., Steinmetzer, T., Rarey, M., and Lengauer, T. (1999) Two-stage method for proteinligand docking, J. Med. Chem. 42, 4422-4433.
-
(1999)
J. Med. Chem.
, vol.42
, pp. 4422-4433
-
-
Hoffmann, D.1
Kramer, B.2
Washio, T.3
Steinmetzer, T.4
Rarey, M.5
Lengauer, T.6
-
7
-
-
0035966871
-
Detailed analysis of scoring functions for virtual screening
-
DOI 10.1021/jm0003992
-
Stahl, M., and Rarey, M. (2001) Detailed analysis of scoring functions for virtual screening, J. Med. Chem. 44, 1035-1042. (Pubitemid 32852130)
-
(2001)
Journal of Medicinal Chemistry
, vol.44
, Issue.7
, pp. 1035-1042
-
-
Stahl, M.1
Rarey, M.2
-
8
-
-
0033576680
-
Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins
-
DOI 10.1021/jm990352k
-
Charifson, P. S., Corkery, J. J., Murcko, M. A., andWalters, W. P. (1999)Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins, J. Med. Chem. 42, 5100-5109. (Pubitemid 30020261)
-
(1999)
Journal of Medicinal Chemistry
, vol.42
, Issue.25
, pp. 5100-5109
-
-
Charifson, P.S.1
Corkery, J.J.2
Murcko, M.A.3
Walters, W.P.4
-
9
-
-
0035416126
-
Highthroughput docking for lead generation
-
Abagyan, R., and Totrov, M. (2001) Highthroughput docking for lead generation, Curr. Opin. Chem. Biol. 5, 375-382.
-
(2001)
Curr. Opin. Chem. Biol.
, vol.5
, pp. 375-382
-
-
Abagyan, R.1
Totrov, M.2
-
10
-
-
33745199815
-
Virtual ligand screening: Strategies, perspectives and limitations
-
Klebe, G. (2006) Virtual ligand screening: strategies, perspectives and limitations, Drug Discov. Today 11, 580-594.
-
(2006)
Drug Discov. Today
, vol.11
, pp. 580-594
-
-
Klebe, G.1
-
11
-
-
33749513381
-
Receptor-based computational screening of compound databases: The main docking-scoring engines
-
DOI 10.2174/138920306778559377
-
Sperandio, O., Miteva, M. A., Delfaud, F., and Villoutreix, B. O. (2006) Receptor-based computational screening of compound databases: The main docking-scoring engines, Curr. Protein Peptide Sci. 7, 369-393. (Pubitemid 44524488)
-
(2006)
Current Protein and Peptide Science
, vol.7
, Issue.5
, pp. 369-393
-
-
Sperandio, O.1
Miteva, M.A.2
Delfaud, F.3
Villoutreix, B.O.4
-
12
-
-
34547939672
-
Structure-based activity prediction for an enzyme of unknown function
-
Hermann, J. C., Marti-Arbona, R., Fedorov, A. A., Fedorov, E., Almo, S. C., Shoichet, B. K., and Raushel, F. M. (2007) Structure-based activity prediction for an enzyme of unknown function, Nature 448, 775-U772.
-
(2007)
Nature
, vol.448
-
-
Hermann, J.C.1
Marti-Arbona, R.2
Fedorov, A.A.3
Fedorov, E.4
Almo, S.C.5
Shoichet, B.K.6
Raushel, F.M.7
-
13
-
-
66149149851
-
Structure-based discovery of beta (2)-adrenergic receptor ligands
-
Kolb, P., Rosenbaum, D. M., Irwin, J. J., Fung, J. J., Kobilka, B. K., and Shoichet, B. K. (2009) Structure-based discovery of beta (2)-adrenergic receptor ligands, P Natl Acad Sci USA 106, 6843-6848.
-
(2009)
P Natl Acad Sci USA
, vol.106
, pp. 6843-6848
-
-
Kolb, P.1
Rosenbaum, D.M.2
Irwin, J.J.3
Fung, J.J.4
Kobilka, B.K.5
Shoichet, B.K.6
-
14
-
-
34447502162
-
Prediction and assignment of function for a divergent N-succinyl amino acid racemase
-
DOI 10.1038/nchembio.2007.11
-
Song, L., Kalyanaraman, C., Fedorov, A. A., Fedorov, E. V., Glasner, M. E., Brown, S., Imker, H. J., Babbitt, P. C., Almo, S. C., Jacobson, M. P., and Gerlt, J. A. (2007) Prediction and assignment of function for a divergent N-succinyl amino acid racemase, Nat. Chem. Biol. 3, 486-491. (Pubitemid 47080369)
-
(2007)
Nature Chemical Biology
, vol.3
, Issue.8
, pp. 486-491
-
-
Song, L.1
Kalyanaraman, C.2
Fedorov, A.A.3
Fedorov, E.V.4
Glasner, M.E.5
Brown, S.6
Imker, H.J.7
Babbitt, P.C.8
Almo, S.C.9
Jacobson, M.P.10
Gerlt, J.A.11
-
15
-
-
55249114698
-
Discovery of a dipeptide epimerase enzymatic function guided by homology modeling and virtual screening
-
Kalyanaraman, C., Imker, H. J., Federov, A. A., Federov, E. V., Glasner, M. E., Babbitt, P. C., Almo, S. C., Gerlt, J. A., and Jacobson, M. P. (2008) Discovery of a dipeptide epimerase enzymatic function guided by homology modeling and virtual screening, Structure 16, 1668-1677.
-
(2008)
Structure
, vol.16
, pp. 1668-1677
-
-
Kalyanaraman, C.1
Imker, H.J.2
Federov, A.A.3
Federov, E.V.4
Glasner, M.E.5
Babbitt, P.C.6
Almo, S.C.7
Gerlt, J.A.8
Jacobson, M.P.9
-
16
-
-
73149104175
-
Computation-facilitated assignment of the function in the enolase superfamily: A regiochemically distinct galactarate dehydratase from oceanobacillus iheyensis
-
Rakus, J. F., Kalyanaraman, C., Fedorov, A. A., Fedorov, E. V., Mills-Groninger, F. P., Toro, R., Bonanno, J., Bain, K., Sauder, J. M., Burley, S. K., Almo, S. C., Jacobson, M. P., and Gerlt, J. A. (2009) Computation-Facilitated Assignment of the Function in the Enolase Superfamily: A Regiochemically Distinct Galactarate Dehydratase from Oceanobacillus iheyensis, Biochemistry-Us 48, 11546-11558.
-
(2009)
Biochemistry-Us
, vol.48
, pp. 11546-11558
-
-
Rakus, J.F.1
Kalyanaraman, C.2
Fedorov, A.A.3
Fedorov, E.V.4
Mills-Groninger, F.P.5
Toro, R.6
Bonanno, J.7
Bain, K.8
Sauder, J.M.9
Burley, S.K.10
Almo, S.C.11
Jacobson, M.P.12
Gerlt, J.A.13
-
17
-
-
72949087796
-
Molecular docking screens using comparative models of proteins
-
Fan, H., Irwin, J. J., Webb, B. M., Klebe, G., Shoichet, B. K., and Sali, A. (2009) Molecular Docking Screens Using Comparative Models of Proteins, J. Chem. Inf. Model. 49, 2512-2527.
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 2512-2527
-
-
Fan, H.1
Irwin, J.J.2
Webb, B.M.3
Klebe, G.4
Shoichet, B.K.5
Sali, A.6
-
18
-
-
0033954256
-
The protein data bank
-
Berman, H. M., Westbrook, J., Feng, Z., Gilliland, G., Bhat, T. N., Weissig, H., Shindyalov, I. N., and Bourne, P. E. (2000) The Protein Data Bank, Nucleic Acids Res. 28, 235-242. (Pubitemid 30047768)
-
(2000)
Nucleic Acids Research
, vol.28
, Issue.1
, 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
-
19
-
-
38549097071
-
The universal protein resource (uni-prot)
-
Bairoch, A., Bougueleret, L., Altairac, S., Amendolia, V., Auchincloss, A., Puy, G. A., Axelsen, K., Baratin, D., Blatter, M. C., Boeckmann, B., Bollondi, L., Boutet, E., Quintaje, S. B., Breuza, L., Bridge, A., Saux, V. B. L., deCastro, E., Ciampina, L., Coral, D., Coudert, E., Cusin, I., David, F., Delbard, G., Dornevil, D., Duek-Roggli, P., Duvaud, S., Estreicher, A., Famiglietti, L., Farriol-Mathis, N., Ferro, S., Feuermann, M., Gasteiger, E., Gateau, A., Gehant, S., Gerritsen, V., Gos, A., Gruaz-Gumowski, N., Hinz, U., Hulo, C., Hulo, N., Innocenti, A., James, J., Jain, E., Jimenez, S., Jungo, F., Junker, V., Keller, G., Lachaize, C., Lane-Guermonprez, L., Langendijk-Genevaux, P., Lara, V., Le Mercier, P., Lieberherr, D., Lima, T. D., Mangold, V., Martin, X., Michoud, K., Moinat, M., Morgat, A., Nicolas, M., Paesano, S., Pedruzzi, I., Perret, D., Phan, I., Pilbout, S., Pillet, V., Poux, S., Pozzato, M., Redaschi, N., Reynaud, S., Rivoire, C., Roechert, B., Sapsezian, C., Schneider, M., Sigrist, C., Sonesson, K., Staehli, S., Stutz, A., Sundaram, S., Tognolli, M., Verbregue, L., Veuthey, A. L., Vitorello, C., Yip, L., Zuletta, L. F., Apweiler, R., Alam-Faruque, Y., Barrell, D., Bower, L., Browne, P., Chan, W. M., Daugherty, L., Donate, E. S., Eberhardt, R., Fedotov, A., Foulger, R., Frigerio, G., Garavelli, J., Golin, R., Horne, A., Jacobsen, J., Kleen, M., Kersey, P., Laiho, K., Legge, D., Magrane, M., Martin, M. J., Monteiro, P., O'Donovan, C., Orchard, S., O'Rourke, J., Patient, S., Pruess, M., Sitnov, A., Whitefield, E., Wieser, D., Lin, Q., Rynbeek, M., di Martino, G., Donnelly, M., van Rensburg, P., Wu, C., Arighi, C., Arminski, L., Barker, W., Chen, Y. X., Crooks, D., Hu, Z. Z., Hua, H. K., Huang, H. Z., Kahsay, R., Mazumder, R., McGarvey, P., Natale, D., Nikolskaya, A. N., Petrova, N., Suzek, B., Vasudevan, S., Vinayaka, C. R., Yeh, L. S., Zhang, J., and Consortium, U. (2008) The Universal Protein Resource (Uni-Prot), Nucleic Acids Res. 36, D190-D195.
-
(2008)
Nucleic Acids Res.
, vol.36
-
-
Bairoch, A.1
Bougueleret, L.2
Altairac, S.3
Amendolia, V.4
Auchincloss, A.5
Puy, G.A.6
Axelsen, K.7
Baratin, D.8
Blatter, M.C.9
Boeckmann, B.10
Bollondi, L.11
Boutet, E.12
Quintaje, S.B.13
Breuza, L.14
Bridge, A.15
Saux, V.B.L.16
Decastro, E.17
Ciampina, L.18
Coral, D.19
Coudert, E.20
Cusin, I.21
David, F.22
Delbard, G.23
Dornevil, D.24
Duek-Roggli, P.25
Duvaud, S.26
Estreicher, A.27
Famiglietti, L.28
Farriol-Mathis, N.29
Ferro, S.30
Feuermann, M.31
Gasteiger, E.32
Gateau, A.33
Gehant, S.34
Gerritsen, V.35
Gos, A.36
Gruaz-Gumowski, N.37
Hinz, U.38
Hulo, C.39
Hulo, N.40
Innocenti, A.41
James, J.42
Jain, E.43
Jimenez, S.44
Jungo, F.45
Junker, V.46
Keller, G.47
Lachaize, C.48
Lane-Guermonprez, L.49
Langendijk-Genevaux, P.50
Lara, V.51
Le Mercier, P.52
Lieberherr, D.53
Lima, T.D.54
Mangold, V.55
Martin, X.56
Michoud, K.57
Moinat, M.58
Morgat, A.59
Nicolas, M.60
Paesano, S.61
Pedruzzi, I.62
Perret, D.63
Phan, I.64
Pilbout, S.65
Pillet, V.66
Poux, S.67
Pozzato, M.68
Redaschi, N.69
Reynaud, S.70
Rivoire, C.71
Roechert, B.72
Sapsezian, C.73
Schneider, M.74
Sigrist, C.75
Sonesson, K.76
Staehli, S.77
Stutz, A.78
Sundaram, S.79
Tognolli, M.80
Verbregue, L.81
Veuthey, A.L.82
Vitorello, C.83
Yip, L.84
Zuletta, L.F.85
Apweiler, R.86
Alam-Faruque, Y.87
Barrell, D.88
Bower, L.89
Browne, P.90
Chan, W.M.91
Daugherty, L.92
Donate, E.S.93
Eberhardt, R.94
Fedotov, A.95
Foulger, R.96
Frigerio, G.97
Garavelli, J.98
Golin, R.99
more..
-
20
-
-
0035812694
-
Protein structure prediction and structural genomics
-
DOI 10.1126/science.1065659
-
Baker, D., and Sali, A. (2001) Protein structure prediction and structural genomics, Science 294, 93-96. (Pubitemid 32952955)
-
(2001)
Science
, vol.294
, Issue.5540
, pp. 93-96
-
-
Baker, D.1
Sali, A.2
-
21
-
-
0034604105
-
A surprising simplicity to protein folding
-
DOI 10.1038/35011000
-
Baker, D. (2000) A surprising simplicity to protein folding, Nature 405, 39-42. (Pubitemid 30321807)
-
(2000)
Nature
, vol.405
, Issue.6782
, pp. 39-42
-
-
Baker, D.1
-
22
-
-
0034985005
-
Ab initio protein structure prediction: Progress and prospects
-
DOI 10.1146/annurev.biophys.30.1.173
-
Bonneau, R., and Baker, D. (2001) Ab initio protein structure prediction: Progress and prospects, Annu. Rev. Biophys. Biomol. Struct. 30, 173-189. (Pubitemid 32566161)
-
(2001)
Annual Review of Biophysics and Biomolecular Structure
, vol.30
, pp. 173-189
-
-
Bonneau, R.1
Baker, D.2
-
23
-
-
0033873929
-
Comparative protein structure modeling of genes and genomes
-
DOI 10.1146/annurev.biophys.29.1.291
-
Marti-Renom, M. A., Stuart, A. C., Fiser, A., Sanchez, R., Melo, F., and Sali, A. (2000) Comparative protein structure modeling of genes and genomes, Annu. Rev. Biophys. Biomol. Struct. 29, 291-325. (Pubitemid 30599596)
-
(2000)
Annual Review of Biophysics and Biomolecular Structure
, vol.29
, pp. 291-325
-
-
Marti-Renom, M.A.1
Stuart, A.C.2
Fiser, A.3
Sanchez, R.4
Melo, F.5
Sali, A.6
-
24
-
-
0031787022
-
100,000 protein structures for the biologist
-
DOI 10.1038/4136
-
Sali, A. (1998) 100, 000 protein structures for the biologist, Nat. Struct. Biol. 5, 1029-1032. (Pubitemid 28546262)
-
(1998)
Nature Structural Biology
, vol.5
, Issue.12
, pp. 1029-1032
-
-
Sali, A.1
-
25
-
-
31144467558
-
The impact of structural genomics: Expectations and outcomes
-
DOI 10.1126/science.1121018
-
Chandonia, J. M., and Brenner, S. E. (2006) The impact of structural genomics: Expectations and outcomes, Science 311, 347-351. (Pubitemid 43132652)
-
(2006)
Science
, vol.311
, Issue.5759
, pp. 347-351
-
-
Chandonia, J.-M.1
Brenner, S.E.2
-
26
-
-
34547769772
-
Novel leverage of structural genomics
-
Liu, J. F., Montelione, G. T., and Rost, B. (2007) Novel leverage of structural genomics, Nat. Biotechnol. 25, 850-853.
-
(2007)
Nat. Biotechnol.
, vol.25
, pp. 850-853
-
-
Liu, J.F.1
Montelione, G.T.2
Rost, B.3
-
27
-
-
58149187896
-
MODBASE, a database of annotated comparative protein structure models, and ssociated resources
-
Pieper, U., Eswar, N., Webb, B., Eramian, E., Kelly, L., Barkan, D. T., Carter, H., Mankoo, P., Karchin, R., Marti-Renom, M. A., Davis, F. P., Sali., A., and Sanchez, R. (2009) MODBASE, a database of annotated comparative protein structure models, and ssociated resources, Nucleic Acids Res. 37, D347-354.
-
(2009)
Nucleic Acids Res.
, vol.37
-
-
Pieper, U.1
Eswar, N.2
Webb, B.3
Eramian, E.4
Kelly, L.5
Barkan, D.T.6
Carter, H.7
Mankoo, P.8
Karchin, R.9
Marti-Renom, M.A.10
Davis, F.P.11
Sali, A.12
Sanchez, R.13
-
28
-
-
12844260161
-
Comparative protein structure modeling and its applications to drug discovery
-
Jacobson, M., and Sali, A. (2004) Comparative protein structure modeling and its applications to drug discovery, Annu. Rep. Med. Chem. 39, 259-276.
-
(2004)
Annu. Rep. Med. Chem.
, vol.39
, pp. 259-276
-
-
Jacobson, M.1
Sali, A.2
-
29
-
-
0037235663
-
Protein-based virtual screening of chemical databases. II. Are homology models of G-protein coupled receptors suitable targets?
-
DOI 10.1002/prot.10237
-
Bissantz, C., Bernard, P., Hibert, M., and Rognan, D. (2003) Protein-based virtual screening of chemical databases. II. Are homology models of G-protein coupled receptors suitable targets?, Proteins: Struct. Funct. Genet. 50, 5-25. (Pubitemid 36090604)
-
(2003)
Proteins: Structure, Function and Genetics
, vol.50
, Issue.1
, pp. 5-25
-
-
Bissantz, C.1
Bernard, P.2
Hibert, M.3
Rognan, D.4
-
30
-
-
0037963157
-
Structure-based identification of binding sites, native ligands and potential inhibitors for G-protein coupled receptors
-
DOI 10.1002/prot.10362
-
Cavasotto, C. N., Orry, A. J.W., and Abagyan, R. A. (2003) Structure-based identification of binding sites, native ligands and potential inhibitors for G-protein coupled receptors, Proteins: Struct. Funct. Genet. 51, 423-433. (Pubitemid 36528827)
-
(2003)
Proteins: Structure, Function and Genetics
, vol.51
, Issue.3
, pp. 423-433
-
-
Cavasotto, C.N.1
Orry, A.J.W.2
Abagyan, R.A.3
-
31
-
-
0347123444
-
Ligand-Supported Homology Modeling of G-Protein-Coupled Receptor Sites: Models Sufficient for Successful Virtual Screening
-
DOI 10.1002/anie.200352776
-
Evers, A., and Klebe, G. (2004) Ligand-supported homology modeling of G-protein-coupled receptor sites: Models sufficient for successful virtual screening, Angewandte Chemie-International Edition 43, 248-251. (Pubitemid 38082116)
-
(2004)
Angewandte Chemie - International Edition
, vol.43
, Issue.2
, pp. 248-251
-
-
Evers, A.1
Klebe, G.2
-
32
-
-
6044260116
-
Successful virtual screening for a submicromolar antagonist of the neurokinin-1 receptor based on a ligand-supported homology model
-
DOI 10.1021/jm0311487
-
Evers, A., and Klebe, G. (2004) Successful virtual screening for a submicromolar antagonist of the neurokinin-1 receptor based on a ligand-supported homology model, J. Med. Chem. 47, 5381-5392. (Pubitemid 39382788)
-
(2004)
Journal of Medicinal Chemistry
, vol.47
, Issue.22
, pp. 5381-5392
-
-
Evers, A.1
Klebe, G.2
-
33
-
-
13944255377
-
Structure-based drug discovery using GPCR homology modeling: Successful virtual screening for antagonists of the alpha1A adrenergic receptor
-
DOI 10.1021/jm0491804
-
Evers, A., and Klabunde, T. (2005) Structurebased drug discovery using GPCR homology modeling: Successful virtual screening for antagonists of the Alpha1A adrenergic receptor, J. Med. Chem. 48, 1088-1097. (Pubitemid 40270452)
-
(2005)
Journal of Medicinal Chemistry
, vol.48
, Issue.4
, pp. 1088-1097
-
-
Evers, A.1
Klabunde, T.2
-
34
-
-
33645985492
-
Novel strategies for the design of new potent and selective human A(3) receptor antagonists: An update
-
Moro, S., Deflorian, F., Bacilieri, M., and Spalluto, G. (2006) Novel strategies for the design of new potent and selective human A(3) receptor antagonists: An update, Curr. Med. Chem. 13, 639-645.
-
(2006)
Curr. Med. Chem.
, vol.13
, pp. 639-645
-
-
Moro, S.1
Deflorian, F.2
Bacilieri, M.3
Spalluto, G.4
-
35
-
-
30444455296
-
1A receptor using automated docking of bioactive compounds with defined geometry
-
DOI 10.1021/jm050826h
-
Nowak, M., Kolaczkowski, M., Pawlowski, M., and Bojarski, A. J. (2006) Homology modeling of the serotonin 5-HT1A receptor using automated docking of bioactive compounds with defined geometry, J. Med. Chem. 49, 205-214. (Pubitemid 43077334)
-
(2006)
Journal of Medicinal Chemistry
, vol.49
, Issue.1
, pp. 205-214
-
-
Nowak, M.1
Kolaczkowski, M.2
Pawlowski, M.3
Bojarski, A.J.4
-
36
-
-
34547691007
-
GPCR structure-based virtual screening approach for CB2 antagonist search
-
Chen, J. Z., Wang, J. M., and Xie, X. Q. (2007) GPCR structure-based virtual screening approach for CB2 antagonist search, J. Chem. Inf. Model. 47, 1626-1637.
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 1626-1637
-
-
Chen, J.Z.1
Wang, J.M.2
Xie, X.Q.3
-
37
-
-
34447136067
-
11 nucleotide receptor deduced from computational modelling and mutational analysis
-
DOI 10.1042/BJ20061728
-
Zylberg, J., Ecke, D., Fischer, B., and Reiser, G. (2007) Structure and ligand-binding site characteristics of the human P2Y(11) nucleotide receptor deduced from computational modelling and mutational analysis, Biochem. J. 405, 277-286. (Pubitemid 47075163)
-
(2007)
Biochemical Journal
, vol.405
, Issue.2
, pp. 277-286
-
-
Zylberg, J.1
Ecke, D.2
Fischer, B.3
Reiser, G.4
-
38
-
-
45749109114
-
Homology model-based virtual screening for GPCR ligands using docking and targetbiased scoring
-
Radestock, S., Weil, T., and Renner, S. (2008) Homology model-based virtual screening for GPCR ligands using docking and targetbiased scoring, J. Chem. Inf. Model. 48, 1104-1117.
-
(2008)
J. Chem. Inf. Model.
, vol.48
, pp. 1104-1117
-
-
Radestock, S.1
Weil, T.2
Renner, S.3
-
39
-
-
34249277652
-
A combined ligand-based and target-based drug design approach for G-protein coupled receptors: Application to salvinorin A, a selective kappa opioid receptor agonist
-
DOI 10.1007/s10822-006-9067-x
-
Singh, N., Cheve, G., Ferguson, D. M., and McCurdy, C. R. (2006) A combined ligandbased and target-based drug design approach for G-protein coupled receptors: application to salvinorin A, a selective kappa opioid receptor agonist, J. Comput.-Aided Mol. Des. 20, 471-493. (Pubitemid 44823885)
-
(2006)
Journal of Computer-Aided Molecular Design
, vol.20
, Issue.7-8
, pp. 471-493
-
-
Singh, N.1
Cheve, G.2
Ferguson, D.M.3
McCurdy, C.R.4
-
40
-
-
44949168495
-
Discovery of novel human histamine H4 receptor ligands by large-scale structure-based virtual screening
-
DOI 10.1021/jm7014777
-
Kiss, R., Kiss, B., Konczol, A., Szalai, F., Jelinek, I., Laszlo, V., Noszal, B., Falus, A., and Keseru, G. M. (2008) Discovery of novel human histamine H4 receptor ligands by large-scale structure-based virtual screening, J. Med. Chem. 51, 3145-3153. (Pubitemid 351821875)
-
(2008)
Journal of Medicinal Chemistry
, vol.51
, Issue.11
, pp. 3145-3153
-
-
Kiss, R.1
Kiss, B.2
Konczol, A.3
Szalai, F.4
Jelinek, I.5
Laszlo, V.6
Noszal, B.7
Falus, A.8
Keseru, G.M.9
-
41
-
-
41149156578
-
Molecular modeling of the second extracellular loop of G-protein coupled receptors and its implication on structure-based virtual screening
-
DOI 10.1002/prot.21724
-
de Graaf, C., Foata, N., Engkvist, O., and Rognan, D. (2008) Molecular modeling of the second extracellular loop of G-protein coupled receptors and its implication on structure-based virtual screening, Proteins: Struct. Funct. Bioinform. 71, 599-620. (Pubitemid 351430001)
-
(2008)
Proteins: Structure, Function and Genetics
, vol.71
, Issue.2
, pp. 599-620
-
-
De Graaf, C.1
Foata, N.2
Engkvist, O.3
Rognan, D.4
-
42
-
-
0142028937
-
Kinases, homology models, and high throughput docking
-
DOI 10.1021/jm020503a
-
Diller, D. J., and Li, R. X. (2003) Kinases, homology models, and high throughput docking, J. Med. Chem. 46, 4638-4647. (Pubitemid 37271613)
-
(2003)
Journal of Medicinal Chemistry
, vol.46
, Issue.22
, pp. 4638-4647
-
-
Diller, D.J.1
Li, R.2
-
43
-
-
1642581026
-
Performance of 3D-Database Molecular Docking Studies into Homology Models
-
DOI 10.1021/jm0300781
-
Oshiro, C., Bradley, E. K., Eksterowicz, J., Evensen, E., Lamb, M. L., Lanctot, J. K., Putta, S., Stanton, R., and Grootenhuis, P. D. J. (2004) Performance of 3D-database molecular docking studies into homology models, J. Med. Chem. 47, 764-767. (Pubitemid 38129734)
-
(2004)
Journal of Medicinal Chemistry
, vol.47
, Issue.3
, pp. 764-767
-
-
Oshiro, C.1
Bradley, E.K.2
Eksterowicz, J.3
Evensen, E.4
Lamb, M.L.5
Lanctot, J.K.6
Putta, S.7
Stanton, R.8
Grootenhuis, P.D.J.9
-
44
-
-
33746049159
-
Homology model of RSK2 N-terminal kinase domain, structure-based identification of novel RSK2 inhibitors, and preliminary common pharmacophore
-
DOI 10.1016/j.bmc.2006.05.001, PII S096808960600349X
-
Nguyen, T. L., Gussio, R., Smith, J. A., Lannigan, D. A., Hecht, S. M., Scudiero, D. A., Shoemaker, R. H., and Zaharevitz, D. W. (2006) Homology model of RSK2 N-terminal kinase domain, structure-based identification of novel RSK2 inhibitors, and preliminary common pharmacophore, Bioorg. Med. Chem. 14, 6097-6105. (Pubitemid 44080569)
-
(2006)
Bioorganic and Medicinal Chemistry
, vol.14
, Issue.17
, pp. 6097-6105
-
-
Nguyen, T.L.1
Gussio, R.2
Smith, J.A.3
Lannigan, D.A.4
Hecht, S.M.5
Scudiero, D.A.6
Shoemaker, R.H.7
Zaharevitz, D.W.8
-
45
-
-
33646833091
-
Structure selection for protein kinase docking and virtual screening: Homology models or crystal structures?
-
DOI 10.2174/138920306778559368
-
Rockey, W. M., and Elcock, A. H. (2006) Structure selection for protein kinase docking and virtual screening: Homology models or crystal structures?, Curr. Protein Peptide Sci. 7, 437-457. (Pubitemid 44524492)
-
(2006)
Current Protein and Peptide Science
, vol.7
, Issue.5
, pp. 437-457
-
-
Rockey, W.M.1
Elcock, A.H.2
-
46
-
-
0038798604
-
Nuclear hormone receptor targeted virtual screening
-
DOI 10.1021/jm0300173
-
Schapira, M., Abagyan, R., and Totrov, M. (2003) Nuclear hormone receptor targeted virtual screening, J. Med. Chem. 46, 3045-3059. (Pubitemid 36775926)
-
(2003)
Journal of Medicinal Chemistry
, vol.46
, Issue.14
, pp. 3045-3059
-
-
Schapira, M.1
Abagyan, R.2
Totrov, M.3
-
47
-
-
0035942522
-
Homology modeling using multiple molecular dynamics simulations and docking studies of the human androgen receptor ligand binding domain bound to testosterone and nonsteroidal ligands
-
DOI 10.1021/jm0005353
-
Marhefka, C. A., Moore, B. M., Bishop, T. C., Kirkovsky, L., Mukherjee, A., Dalton, J. T., and Miller, D.D. (2001) Homology modeling using multiple molecular dynamics simulations and docking studies of the human androgen receptor ligand binding domain bound to testosterone and nonsteroidal ligands, J. Med. Chem. 44, 1729-1740. (Pubitemid 32852180)
-
(2001)
Journal of Medicinal Chemistry
, vol.44
, Issue.11
, pp. 1729-1740
-
-
Marhefka, C.A.1
Moore II, B.M.2
Bishop, T.C.3
Kirkovsky, L.4
Mukherjee, A.5
Dalton, J.T.6
Miller, D.D.7
-
48
-
-
0141975916
-
Binding mode of ecdysone agonists to the receptor: Comparative modeling and docking studies
-
DOI 10.1007/S00894-002-0113-X
-
Kasuya, A., Sawada, Y., Tsukamoto, Y., Tanaka, K., Toya, T., and Yanagi, M. (2003) Binding mode of ecdysone agonists to the receptor: comparative modeling and docking studies, J. Mol. Model. 9, 58-65. (Pubitemid 37240093)
-
(2003)
Journal of Molecular Modeling
, vol.9
, Issue.1
, pp. 58-65
-
-
Kasuya, A.1
Sawada, Y.2
Tsukamoto, Y.3
Tanaka, K.4
Toya, T.5
Yanagi, M.6
-
49
-
-
16044363907
-
Structure-based design of parasitic protease inhibitors
-
DOI 10.1016/0968-0896(96)00136-8
-
Li, R. S., Chen, X. W., Gong, B. Q., Selzer, P. M., Li, Z., Davidson, E., Kurzban, G., Miller, R. E., Nuzum, E. O., McKerrow, J. H., Fletterick, R. J., Gillmor, S. A., Craik, C. S., Kuntz, I. D., Cohen, F. E., and Kenyon, G. L. (1996) Structure-based design of parasitic protease inhibitors, Bioorg. Med. Chem. 4, 1421-1427. (Pubitemid 26319993)
-
(1996)
Bioorganic and Medicinal Chemistry
, vol.4
, Issue.9
, pp. 1421-1427
-
-
Li, R.1
Chen, X.2
Gong, B.3
Selzer, P.M.4
Li, Z.5
Davidson, E.6
Kurzban, G.7
Miller, R.E.8
Nuzum, E.O.9
McKerrow, J.H.10
Fletterick, R.J.11
Gillmor, S.A.12
Craik, C.S.13
Kuntz, I.D.14
Cohen, F.E.15
Kenyon, G.L.16
-
50
-
-
0031282334
-
Leishmania major: Molecular modeling of cysteine protease and prediction of new nonpeptide inhibitors
-
DOI 10.1006/expr.1997.4220
-
Selzer, P. M., Chen, X.W., Chan, V. J., Cheng, M. S., Kenyon, G. L., Kuntz, I. D., Sakanari, J. A., Cohen, F. E., and McKerrow, J. H. (1997) Leishmania major: Molecular modeling of cysteine proteases and prediction of new nonpeptide inhibitors, Exp. Parasitol. 87, 212-221. (Pubitemid 27494324)
-
(1997)
Experimental Parasitology
, vol.87
, Issue.3
, pp. 212-221
-
-
Selzer, P.M.1
Chen, X.2
Chan, V.J.3
Cheng, M.4
Kenyon, G.L.5
Kuntz, I.D.6
Sakanari, J.A.7
Cohen, F.E.8
McKerrow, J.H.9
-
51
-
-
0035818885
-
Discovery of small-molecule inhibitors of Bcl-2 through structure-based computer screening
-
DOI 10.1021/jm010016f
-
Enyedy, I. J., Ling, Y., Nacro, K., Tomita, Y., Wu, X. H., Cao, Y. Y., Guo, R. B., Li, B. H., Zhu, X. F., Huang, Y., Long, Y. Q., Roller, P. P., Yang, D. J., and Wang, S. M. (2001) Discovery of small-molecule inhibitors of bcl-2 through structure-based computer screening, J. Med. Chem. 44, 4313-4324. (Pubitemid 33131658)
-
(2001)
Journal of Medicinal Chemistry
, vol.44
, Issue.25
, pp. 4313-4324
-
-
Enyedy, I.J.1
Ling, Y.2
Nacro, K.3
Tomita, Y.4
Wu, X.5
Cao, Y.6
Guo, R.7
Li, B.8
Zhu, X.9
Huang, Y.10
Long, Y.-Q.11
Roller, P.P.12
Yang, D.13
Wang, S.14
-
52
-
-
33646107162
-
Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking
-
de Graaf, C., Oostenbrink, C., Keizers, P. H. J., van der Wijst, T., Jongejan, A., and Vemleulen, N. P. E. (2006) Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking, J. Med. Chem. 49, 2417-2430.
-
(2006)
J. Med. Chem.
, vol.49
, pp. 2417-2430
-
-
De Graaf, C.1
Oostenbrink, C.2
Keizers, P.H.J.3
Van Der Wijst, T.4
Jongejan, A.5
Vemleulen, N.P.E.6
-
53
-
-
36949007602
-
Discovery of small molecule inhibitors of ubiquitin-like poxvirus proteinase I7L using homology modeling and covalent docking approaches
-
DOI 10.1007/s10822-007-9138-7
-
Katritch, V., Byrd, C. M., Tseitin, V., Dai, D. C., Raush, E., Totrov, M., Abagyan, R., Jordan, R., and Hruby, D. E. (2007) Discovery of small molecule inhibitors of ubiquitin-like poxvirus proteinase I7L using homology modeling and covalent docking approaches, J. Comput.-Aided Mol. Des. 21, 549-558. (Pubitemid 350238547)
-
(2007)
Journal of Computer-Aided Molecular Design
, vol.21
, Issue.10-11
, pp. 549-558
-
-
Katritch, V.1
Byrd, C.M.2
Tseitin, V.3
Dai, D.4
Raush, E.5
Totrov, M.6
Abagyan, R.7
Jordan, R.8
Hruby, D.E.9
-
54
-
-
45749158183
-
Probing the structures of leishmanial farnesyl pyrophosphate synthases: Homology modeling and docking studies
-
Mukherjee, P., Desai, P. V., Srivastava, A., Tekwani, B. L., and Avery, M. A. (2008) Probing the structures of leishmanial farnesyl pyrophosphate synthases: Homology modeling and docking studies, J. Chem. Inf. Model. 48, 1026-1040.
-
(2008)
J. Chem. Inf. Model.
, vol.48
, pp. 1026-1040
-
-
Mukherjee, P.1
Desai, P.V.2
Srivastava, A.3
Tekwani, B.L.4
Avery, M.A.5
-
55
-
-
0035882577
-
3
-
DOI 10.1002/prot.1084
-
Rotkiewicz, P., Sicinska, W., Kolinski, A., and DeLuca, H. F. (2001) Model of threedimensional structure of vitamin D receptor and its binding mechanism with 1 alpha, 25-dihydroxyvitamin D-3, Proteins: Struct. Funct. Genet. 44, 188-199. (Pubitemid 32702228)
-
(2001)
Proteins: Structure, Function and Genetics
, vol.44
, Issue.3
, pp. 188-199
-
-
Rotkiewicz, P.1
Sicinska, W.2
Kolinski, A.3
Deluca, H.F.4
-
56
-
-
0036138684
-
Cysteine proteinases from distinct cellular compartments are recruited to phagocytic vesicles by Entamoeba histolytica
-
DOI 10.1016/S0166-6851(01)00387-5, PII S0166685101003875
-
Que, X. C., Brinen, L. S., Perkins, P., Herdman, S., Hirata, K., Torian, B. E., Rubin, H., McKerrow, J. H., and Reed, S. L. (2002) Cysteine proteinases from distinct cellular compartments are recruited to phagocytic vesicles by Entamoeba histolytica, Mol. Biochem. Parasitol. 119, 23-32. (Pubitemid 34038022)
-
(2002)
Molecular and Biochemical Parasitology
, vol.119
, Issue.1
, pp. 23-32
-
-
Que, X.1
Brinen, L.S.2
Perkins, P.3
Herdman, S.4
Hirata, K.5
Torian, B.E.6
Rubin, H.7
McKerrow, J.H.8
Reed, S.L.9
-
57
-
-
38949186792
-
Virtual screening approaches for the identification of non-lipid autotaxin inhibitors
-
DOI 10.1016/j.bmc.2007.11.018, PII S0968089607009868
-
Parrill, A. L., Echols, U., Nguyen, T., Pham, T. C. T., Hoeglund, A., and Baker, D. L. (2008) Virtual screening approaches for the identification of non-lipid autotaxin inhibitors, Bioorg. Med. Chem. 16, 1784-1795. (Pubitemid 351226589)
-
(2008)
Bioorganic and Medicinal Chemistry
, vol.16
, Issue.4
, pp. 1784-1795
-
-
Parrill, A.L.1
Echols, U.2
Nguyen, T.3
Pham, T.-C.T.4
Hoeglund, A.5
Baker, D.L.6
-
58
-
-
10044268555
-
Comparing ligand interactions with multiple receptors via serial docking
-
Fernandes, M. X., Kairys, V., and Gilson, M. K. (2004) Comparing ligand interactions with multiple receptors via serial docking, J. Chem. Inf. Comput. Sci. 44, 1961-1970.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 1961-1970
-
-
Fernandes, M.X.1
Kairys, V.2
Gilson, M.K.3
-
59
-
-
33244475355
-
Screening drug-like compounds by docking to homology models: A systematic study
-
DOI 10.1021/ci050238c
-
Kairys, V., Fernandes, M. X., and Gilson, M. K. (2006) Screening drug-like compounds by docking to homology models: A systematic study, J. Chem. Inf. Model. 46, 365-379. (Pubitemid 43282128)
-
(2006)
Journal of Chemical Information and Modeling
, vol.46
, Issue.1
, pp. 365-379
-
-
Kairys, V.1
Fernandes, M.X.2
Gilson, M.K.3
-
60
-
-
0038460858
-
Information decay in molecular docking screens against holo, apo, and modeled conformations of enzymes
-
DOI 10.1021/jm0300330
-
McGovern, S. L., and Shoichet, B. K. (2003) Information decay in molecular docking screens against holo, apo, and modeled conformations of enzymes, J. Med. Chem. 46, 2895-2907. (Pubitemid 36775915)
-
(2003)
Journal of Medicinal Chemistry
, vol.46
, Issue.14
, pp. 2895-2907
-
-
McGovern, S.L.1
Shoichet, B.K.2
-
61
-
-
0027136282
-
Comparative protein modelling by satisfaction of spatial restraints
-
DOI 10.1006/jmbi.1993.1626
-
Sali, A., and Blundell, T. L. (1993)Comparative Protein Modeling by Satisfaction of Spatial Restraints, J. Mol. Biol. 234, 779-815. (Pubitemid 24007801)
-
(1993)
Journal of Molecular Biology
, vol.234
, Issue.3
, pp. 779-815
-
-
Sali, A.1
Blundell, T.L.2
-
62
-
-
0031965676
-
Flexible ligand docking using conformational ensembles
-
Lorber, D. M., and Shoichet, B. K. (1998) Flexible ligand docking using conformational ensembles, Protein Sci. 7, 938-950. (Pubitemid 28216535)
-
(1998)
Protein Science
, vol.7
, Issue.4
, pp. 938-950
-
-
Lorber, D.M.1
Shoichet, B.K.2
-
63
-
-
23844444239
-
Heirarchical docking of databases of multiple ligand conformations
-
DOI 10.2174/1568026054637683
-
Lorber, D. M., and Shoichet, B. K. (2005) Hierarchical docking of databases of multiple ligand conformations, Curr. Top. Med. Chem. 5, 739-749. (Pubitemid 41179714)
-
(2005)
Current Topics in Medicinal Chemistry
, vol.5
, Issue.8
, pp. 739-749
-
-
Lorber, D.M.1
Shoichet, B.K.2
-
64
-
-
77955574450
-
Ensemble docking from homology models
-
Novoa, E. M., de Pouplana, L. R., Barril, X., and Orozco, M. (2010) Ensemble Docking from Homology Models, J Chem Theory Comput 6, 2547-2557.
-
(2010)
J Chem Theory Comput
, vol.6
, pp. 2547-2557
-
-
Novoa, E.M.1
De Pouplana, L.R.2
Barril, X.3
Orozco, M.4
-
65
-
-
84986518987
-
Molecular docking using shape descriptors
-
Shoichet, B. K., Bodian, D. L., and Kuntz, I. D. (1992) Molecular Docking Using Shape Descriptors, J. Comput. Chem. 13, 380-397.
-
(1992)
J. Comput. Chem.
, vol.13
, pp. 380-397
-
-
Shoichet, B.K.1
Bodian, D.L.2
Kuntz, I.D.3
-
66
-
-
84986432941
-
Automated docking with grid-based energy evaluation
-
Meng, E. C., Shoichet, B. K., and Kuntz, I. D. (1992) Automated Docking with Grid-Based Energy Evaluation, J. Comput. Chem. 13, 505-524.
-
(1992)
J. Comput. Chem.
, vol.13
, pp. 505-524
-
-
Meng, E.C.1
Shoichet, B.K.2
Kuntz, I.D.3
-
67
-
-
0002181955
-
The midas display system
-
Ferrin, T. E., Huang, C. C., Jarvis, L. E., and Langridge, R. (1988) The Midas Display System, J. Mol. Graphics 6, 13-27.
-
(1988)
J. Mol. Graphics
, vol.6
, pp. 13-27
-
-
Ferrin, T.E.1
Huang, C.C.2
Jarvis, L.E.3
Langridge, R.4
-
68
-
-
84855935595
-
-
Tripos International, 1699 South Hanley Rd., St Louis, Missouri 63144, USA
-
SYBYL, 6.7 ed., Tripos International, 1699 South Hanley Rd., St. Louis, Missouri, 63144, USA.
-
SYBYL, 6.7 Ed.
-
-
-
69
-
-
84986486656
-
A rapid finite-difference algorithm, utilizing successive over-relaxation to solve the poisson-boltzmann equation
-
Nicholls, A., and Honig, B. (1991) A Rapid Finite-Difference Algorithm, Utilizing Successive over-Relaxation to Solve the Poisson-Boltzmann Equation, J. Comput. Chem. 12, 435-445.
-
(1991)
J. Comput. Chem.
, vol.12
, pp. 435-445
-
-
Nicholls, A.1
Honig, B.2
-
70
-
-
33750991346
-
Benchmarking sets for molecular docking
-
DOI 10.1021/jm0608356
-
Huang, N., Shoichet, B. K., and Irwin, J. J. (2006) Benchmarking sets for molecular docking, J. Med. Chem. 49, 6789-6801. (Pubitemid 44749746)
-
(2006)
Journal of Medicinal Chemistry
, vol.49
, Issue.23
, pp. 6789-6801
-
-
Huang, N.1
Shoichet, B.K.2
Irwin, J.J.3
-
71
-
-
0347129832
-
A highly potent non-nucleoside adenosine deaminase inhibitor: efficient drug discovery by intentional lead hybridization
-
Terasaka, T., Kinoshita, T., Kuno, M., and Nakanishi, I. (2004) A highly potent nonnucleoside adenosine deaminase inhibitor: Efficient drug discovery by intentional lead hybridization, J. Am. Chem. Soc. 126, 34-35. (Pubitemid 38090326)
-
(2004)
Journal of the American Chemical Society
, vol.126
, Issue.1
, pp. 34-35
-
-
Terasaka, T.1
Kinoshita, T.2
Kuno, M.3
Nakanishi, I.4
-
72
-
-
0242285576
-
Structure-based de novo design of non-nucleoside adenosine deaminase inhibitors (vol 13, pg 1115, 2003)
-
Terasaka, T., Nakanishi, I., Nakamura, K., Eikyu, Y., Kinoshita, T., Nishio, N., Sato, A., Kuno, M., Seki, N., and Sakane, K. (2003) Structure-based de novo design of non-nucleoside adenosine deaminase inhibitors (vol 13, pg 1115, 2003), Bioorg. Med. Chem. Lett. 13, 4147-4147.
-
(2003)
Bioorg. Med. Chem. Lett.
, vol.13
, pp. 4147-4147
-
-
Terasaka, T.1
Nakanishi, I.2
Nakamura, K.3
Eikyu, Y.4
Kinoshita, T.5
Nishio, N.6
Sato, A.7
Kuno, M.8
Seki, N.9
Sakane, K.10
-
73
-
-
0030459608
-
Site-directed mutagenesis of histidine 238 in mouse adenosine deaminase: Substitution of histidine 238 does not impede hydroxylate formation
-
DOI 10.1021/bi961427e
-
Sideraki, V., Wilson, D. K., Kurz, L. C., Quiocho, F. A., and Rudolph, F. B. (1996) Sitedirected mutagenesis of histidine 238 in mouse adenosine deaminase: Substitution of histidine 238 does not impede hydroxylate formation, Biochemistry-Us 35, 15019-15028. (Pubitemid 26423839)
-
(1996)
Biochemistry
, vol.35
, Issue.47
, pp. 15019-15028
-
-
Sideraki, V.1
Wilson, D.K.2
Kurz, L.C.3
Quiocho, F.A.4
Rudolph, F.B.5
-
74
-
-
33845482665
-
Genome-scale protein expression and structural biology of Plasmodium falciparum and related Apicomplexan organisms
-
DOI 10.1016/j.molbiopara.2006.10.011, PII S0166685106003124
-
Vedadi, M., Lew, J., Artz, J., Amani, M., Zhao, Y., Dong, A. P., Wasney, G. A., Gao, M., Hills, T., Brokx, S., Qiu, W., Sharma, S., Diassiti, A., Alam, Z., Melone, M., Mulichak, A., Wernimont, A., Bray, J., Loppnau, P., Plotnikova, O., Newberry, K., Sundararajan, E., Houston, S., Walker, J., Tempel, W., Bochkarev, A., Kozieradzki, L., Edwards, A., Arrowsmith, C., Roos, D., Kain, K., and Hui, R. (2007) Genome-scale protein expression and structural biology of Plasmodium falciparum and related Apicomplexan organisms, Mol. Biochem. Parasitol. 151, 100-110. (Pubitemid 44911074)
-
(2007)
Molecular and Biochemical Parasitology
, vol.151
, Issue.1
, pp. 100-110
-
-
Vedadi, M.1
Lew, J.2
Artz, J.3
Amani, M.4
Zhao, Y.5
Dong, A.6
Wasney, G.A.7
Gao, M.8
Hills, T.9
Brokx, S.10
Qiu, W.11
Sharma, S.12
Diassiti, A.13
Alam, Z.14
Melone, M.15
Mulichak, A.16
Wernimont, A.17
Bray, J.18
Loppnau, P.19
Plotnikova, O.20
Newberry, K.21
Sundararajan, E.22
Houston, S.23
Walker, J.24
Tempel, W.25
Bochkarev, A.26
Kozieradzki, I.27
Edwards, A.28
Arrowsmith, C.29
Roos, D.30
Kain, K.31
Hui, R.32
more..
-
75
-
-
33749578940
-
Statistical potential for assessment and prediction of protein structures
-
DOI 10.1110/ps.062416606
-
Shen, M. Y., and Sali, A. (2006) Statistical potential for assessment and prediction of protein structures, Protein Sci. 15, 2507-2524. (Pubitemid 44771688)
-
(2006)
Protein Science
, vol.15
, Issue.11
, pp. 2507-2524
-
-
Shen, M.-Y.1
Sali, A.2
-
76
-
-
3042666256
-
MUSCLE: Multiple sequence alignment with high accuracy and high throughput
-
DOI 10.1093/nar/gkh340
-
Edgar, R. C. (2004) MUSCLE: multiple sequence alignment with high accuracy and high throughput, Nucleic Acids Res. 32, 1792-1797. (Pubitemid 38832724)
-
(2004)
Nucleic Acids Research
, vol.32
, Issue.5
, pp. 1792-1797
-
-
Edgar, R.C.1
-
77
-
-
0042121237
-
Multiple sequence alignment with the Clustal series of programs
-
DOI 10.1093/nar/gkg500
-
Chenna, R., Sugawara, H., Koike, T., Lopez, R., Gibson, T. J., Higgins, D. G., and Thompson, J. D. (2003) Multiple sequence alignment with the Clustal series of programs, Nucleic Acids Res. 31, 3497-3500. (Pubitemid 37442184)
-
(2003)
Nucleic Acids Research
, vol.31
, Issue.13
, pp. 3497-3500
-
-
Chenna, R.1
Sugawara, H.2
Koike, T.3
Lopez, R.4
Gibson, T.J.5
Higgins, D.G.6
Thompson, J.D.7
-
78
-
-
0034623005
-
T-Coffee: A novel method for fast and accurate multiple sequence alignment
-
Notredame, C., Higgins, D. G., and Heringa, J. (2000) T-Coffee: A novel method for fast and accurate multiple sequence alignment, J. Mol. Biol. 302, 205-217.
-
(2000)
J. Mol. Biol.
, vol.302
, pp. 205-217
-
-
Notredame, C.1
Higgins, D.G.2
Heringa, J.3
-
79
-
-
0033810049
-
Modeling of loops in protein structures
-
Fiser, A., Do, R. K. G., and Sali, A. (2000) Modeling of loops in protein structures, Protein Sci. 9, 1753-1773.
-
(2000)
Protein Sci.
, vol.9
, pp. 1753-1773
-
-
Fiser, A.1
Do, R.K.G.2
Sali, A.3
-
80
-
-
0020491251
-
A geometric approach to macromolecule-ligand interactions
-
Kuntz, I. D., Blaney, J. M., Oatley, S. J., Langridge, R., and Ferrin, T. E. (1982) A Geometric Approach to Macromolecule-Ligand Interactions, J. Mol. Biol. 161, 269-288.
-
(1982)
J. Mol. Biol.
, vol.161
, pp. 269-288
-
-
Kuntz, I.D.1
Blaney, J.M.2
Oatley, S.J.3
Langridge, R.4
Ferrin, T.E.5
-
81
-
-
0021757436
-
New force field for molecular mechanical simulation of nucleic acids and proteins
-
Weiner, S. J., Kollman, P. A., Case, D. A., Singh, U. C., Ghio, C., Alagona, G., Profeta, S., and Weiner, P. (1984) A New Force-Field for Molecular Mechanical Simulation of Nucleic-Acids and Proteins, J. Am. Chem. Soc. 106, 765-784. (Pubitemid 14548426)
-
(1984)
Journal of the American Chemical Society
, vol.106
, Issue.3
, pp. 765-784
-
-
Weiner Scott, J.1
Kollman Peter, A.2
Case David, A.3
Singh, U.C.4
Alagona, G.5
Profeta Jr., S.6
Weiner, P.7
Ghio, C.8
-
82
-
-
77957222180
-
Rapid context-dependent ligand desolvation in molecular docking
-
Mysinger, M. M., and Shoichet, B. K. (2010) Rapid Context-Dependent Ligand Desolvation in Molecular Docking, J. Chem. Inf. Model. 50, 1561-1573.
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 1561-1573
-
-
Mysinger, M.M.1
Shoichet, B.K.2
|