-
1
-
-
61449172290
-
Computational methods for calculation ligand-binding affinity
-
De Azevedo Jr WF, Dias R. Computational methods for calculation ligand-binding affinity. Curr Drug Targets 2008; 9: 1031-1039
-
(2008)
Curr Drug Targets
, vol.9
, pp. 1031-1039
-
-
De Azevedo Jr., W.F.1
Dias, R.2
-
5
-
-
61449209190
-
Experimental approaches to evaluate the thermodynamics of protein-drug interactions
-
De Azevedo Jr WF, Dias R. Experimental approaches to evaluate the thermodynamics of protein-drug interactions. Curr Drug Targets 2008; 9: 1071-1076
-
(2008)
Curr Drug Targets
, vol.9
, pp. 1071-1076
-
-
De Azevedo Jr., W.F.1
Dias, R.2
-
6
-
-
37549024654
-
The Protein Data Bank: A historical perspective
-
Berman HM. The Protein Data Bank: a historical perspective. Acta Crystallogr A 2008; 64: 88-95.
-
(2008)
Acta Crystallogr A
, vol.64
, pp. 88-95
-
-
Berman, H.M.1
-
7
-
-
16344364140
-
PDBML: The representation of archival macromolecular structure data in XML
-
DOI 10.1093/bioinformatics/bti082
-
Westbrook J, Ito N, Nakamura H, Henrick K, Berman HM. PDBML: the representation of archival macromolecular structure data in XML. Bioinformatics 2005; 21: 988-992 (Pubitemid 40467920)
-
(2005)
Bioinformatics
, vol.21
, Issue.7
, pp. 988-992
-
-
Westbrook, J.1
Ito, N.2
Nakamura, H.3
Henrick, K.4
Berman, H.M.5
-
8
-
-
20444422149
-
The PDBbind database: Methodologies and updates
-
Wang R, Fang X, Lu Y, Yang CY, Wang S. The PDBbind database: methodologies and updates. J Med Chem 2005; 48: 4111-4119
-
(2005)
J Med Chem
, vol.48
, pp. 4111-4119
-
-
Wang, R.1
Fang, X.2
Lu, Y.3
Yang, C.Y.4
Wang, S.5
-
9
-
-
2542530042
-
The PDBbind database: Collection of binding affinities for protein-ligand complexes with known three-dimensional structures
-
DOI 10.1021/jm030580l
-
Wang R, Fang X, Lu Y, Wang S. The PDBbind database: collection of binding affinities for protein-ligand complexes with known three-dimensional structures. J Med Chem 2004; 47: 2977-2980 (Pubitemid 38702694)
-
(2004)
Journal of Medicinal Chemistry
, vol.47
, Issue.12
, pp. 2977-2980
-
-
Wang, R.1
Fang, X.2
Lu, Y.3
Wang, S.4
-
10
-
-
0141506108
-
L/D Protein Ligand Database (PLD): Additional understanding of the nature and specificity of protein-ligand complexes
-
Puvanendrampillai D, Mitchell JB. L/D Protein Ligand Database (PLD): additional understanding of the nature and specificity of protein-ligand complexes. Bioinformatics 2003; 19: 1856-1857.
-
(2003)
Bioinformatics
, vol.19
, pp. 1856-1857
-
-
Puvanendrampillai, D.1
Mitchell, J.B.2
-
11
-
-
33644873904
-
AffinDB: A freely accessible database of affinities for protein-ligand complexes from the PDB
-
Block P, Sotriffer CA, Dramburg I, Klebe G. AffinDB: a freely accessible database of affinities for protein-ligand complexes from the PDB. Nucleic Acids Res 2006; 34: D522-6.
-
(2006)
Nucleic Acids Res
, vol.34
-
-
Block, P.1
Sotriffer, C.A.2
Dramburg, I.3
Klebe, G.4
-
12
-
-
33846108633
-
-
Liu T, Lin Y, Wen X, Jorissen RN, Gilson MK. Nucleic Acids Res 2007; 35(D): 198-201.
-
(2007)
Nucleic Acids Res
, vol.35
, Issue.D
, pp. 198-201
-
-
Liu, T.1
Lin, Y.2
Wen, X.3
Jorissen, R.N.4
Gilson, M.K.5
-
13
-
-
13844312649
-
ZINC - A free database of commercially available compounds for virtual screening
-
Irwin JJ, Shoichet BK. ZINC - a free database of commercially available compounds for virtual screening. J Chem Inf Model 2005; 45: 177-182
-
(2005)
J Chem Inf Model
, vol.45
, pp. 177-182
-
-
Irwin, J.J.1
Shoichet, B.K.2
-
14
-
-
34548558833
-
A cheminformatic toolkit for mining biomedical knowledge
-
DOI 10.1007/s11095-007-9285-5
-
Rosania GR, Crippen G, Woolf P, States D, Shedden K. A cheminformatic toolkit for mining biomedical knowledge. Pharm Res 2007; 24: 1791-1802 (Pubitemid 47389234)
-
(2007)
Pharmaceutical Research
, vol.24
, Issue.10
, pp. 1791-1802
-
-
Rosania, G.R.1
Crippen, G.2
Woolf, P.3
States, D.4
Shedden, K.5
-
15
-
-
34548742854
-
ChemDB update - Full-text search and virtual chemical space
-
DOI 10.1093/bioinformatics/btm341
-
Chen JH, Linstead E, Swamidass SJ, Wang D, Baldi P. ChemDB update - full-text search and virtual chemical space. Bioinformatics 2007; 23: 2348-2351 (Pubitemid 47423878)
-
(2007)
Bioinformatics
, vol.23
, Issue.17
, pp. 2348-2351
-
-
Chen, J.H.1
Linstead, E.2
Swamidass, S.J.3
Wang, D.4
Baldi, P.5
-
16
-
-
33644876210
-
DrugBank: A comprehensive resource for in silico drug discovery and exploration
-
Wishart DS, Knox C, Guo AC, et al. DrugBank: a comprehensive resource for in silico drug discovery and exploration. Nucleic Acids Res 2006; 34: 668-672
-
(2006)
Nucleic Acids Res
, vol.34
, pp. 668-672
-
-
Wishart, D.S.1
Knox, C.2
Guo, A.C.3
-
17
-
-
50149091296
-
DrugBank and its relevance to pharmacogenomics
-
Wishart DS. DrugBank and its relevance to pharmacogenomics. Pharmacogenetics 2008; 9: 1155-1162
-
(2008)
Pharmacogenetics
, vol.9
, pp. 1155-1162
-
-
Wishart, D.S.1
-
18
-
-
0035025191
-
DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases
-
DOI 10.1023/A:1011115820450
-
Ewing TJ, Makino S, Skillman AG, Kuntz ID. DOCK 4.0: search strategies for automated molecular docking of flexible molecule databases. J Comput Aided Mol Des 2001; 15: 411-428 (Pubitemid 32452109)
-
(2001)
Journal of Computer-Aided Molecular Design
, vol.15
, Issue.5
, pp. 411-428
-
-
Ewing, T.J.A.1
Makino, S.2
Skillman, A.G.3
Kuntz, I.D.4
-
19
-
-
11644261806
-
Automated docking using a Lamarckian genetic algorithm and empirical binding free energy function
-
Morris GM, Goodsell DS, Halliday RS, et al. Automated docking using a Lamarckian genetic algorithm and empirical binding free energy function. 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
-
20
-
-
0029705324
-
Automated docking of flexible ligands: Applications of AutoDock
-
Goodsell DS, Morris GM, Olson AJ. Automated docking of flexible ligands: applications of AutoDock. J Mol Recognit 1996; 9: 1-5.
-
(1996)
J Mol Recognit
, vol.9
, pp. 1-5
-
-
Goodsell, D.S.1
Morris, G.M.2
Olson, A.J.3
-
21
-
-
0041919542
-
Improved protein-ligand docking using GOLD
-
Verdonk ML, Cole JC, Hartshorn MJ, Murray CW, Taylor RD. 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
-
22
-
-
34250681353
-
Detailed comparison of the protein-ligand docking efficiencies of GOLD, a commercial package and arguslab, a licensable freeware
-
Joy S, Nair PS, Hariharan R, Pillai MR. Detailed comparison of the protein-ligand docking efficiencies of GOLD, a commercial package and ArgusLab, a licensable freeware. In Silico Biol 2006; 6: 601-605 (Pubitemid 47028648)
-
(2006)
Silico Biology
, vol.6
, Issue.6
, pp. 601-605
-
-
Joy, S.1
Nair, P.S.2
Hariharan, R.3
Pillai, M.R.4
-
23
-
-
0030599010
-
A fast flexible docking method using an incremental construction algorithm
-
DOI 10.1006/jmbi.1996.0477
-
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 (Pubitemid 26335901)
-
(1996)
Journal of Molecular Biology
, vol.261
, Issue.3
, pp. 470-489
-
-
Rarey, M.1
Kramer, B.2
Lengauer, T.3
Klebe, G.4
-
24
-
-
0032738842
-
Evaluation of the FLEXX incremental construction algorithm for protein-ligand docking
-
Kramer B, Rarey M, Lengauer T. Evaluation of the FLEXX incremental construction algorithm for protein-ligand docking. Proteins 1999; 37: 228-241
-
(1999)
Proteins
, vol.37
, pp. 228-241
-
-
Kramer, B.1
Rarey, M.2
Lengauer, T.3
-
25
-
-
0038526303
-
ZDOCK: An initial-stage protein-docking algorithm
-
Chen R, Li L, Weng Z. ZDOCK: an initial-stage protein-docking algorithm. Proteins 2003; 52: 80-87
-
(2003)
Proteins
, vol.52
, pp. 80-87
-
-
Chen, R.1
Li, L.2
Weng, Z.3
-
26
-
-
17444385658
-
n symmetric multimer docking
-
DOI 10.1093/bioinformatics/bti229
-
Pierce B, Tong W, Weng Z. M-ZDOCK: a grid-based approach for Cn symmetric multimer docking. Bioinformatics 2005; 21: 1472-1478 (Pubitemid 40542702)
-
(2005)
Bioinformatics
, vol.21
, Issue.8
, pp. 1472-1478
-
-
Pierce, B.1
Tong, W.2
Weng, Z.3
-
27
-
-
43049146552
-
MS-DOCK: Accurate multiple conformation generator and rigid docking protocol for multi-step virtual ligand screening
-
DOI 10.1186/1471-2105-9-184
-
Sauton N, Lagorce D, Villoutreix BO, Miteva MA. MS-DOCK: accurate multiple conformation generator and rigid docking protocol for multi-step virtual ligand screening. BMC Bioinformatics 2008; 9: 184-196 (Pubitemid 351627347)
-
(2008)
BMC Bioinformatics
, vol.9
, pp. 184
-
-
Sauton, N.1
Lagorce, D.2
Villoutreix, B.O.3
Miteva, M.A.4
-
28
-
-
0037434582
-
Surflex: Fully automatic flexible molecular docking using a molecular similarity-based search engine
-
Jain AN. Surflex: fully automatic flexible molecular docking using a molecular similarity-based search engine. J Med Chem 2003; 46: 499-511.
-
(2003)
J Med Chem
, vol.46
, pp. 499-511
-
-
Jain, A.N.1
-
29
-
-
0032855301
-
MCDOCK: A Monte Carlo simulation approach to the molecular docking problem
-
DOI 10.1023/A:1008005918983
-
Liu M, Wang S. MCDOCK: a Monte Carlo simulation approach to the molecular docking problem. J Comput Aided Mol Des 1999; 13: 435-451 (Pubitemid 29395560)
-
(1999)
Journal of Computer-Aided Molecular Design
, vol.13
, Issue.5
, pp. 435-451
-
-
Liu, M.1
Wang, S.2
-
30
-
-
33744826819
-
MolDock: A new technique for high-accuracy molecular docking
-
DOI 10.1021/jm051197e
-
Thomsen R, Christensen MH. MolDock: a new technique for highaccuracy molecular docking. J Med Chem 2006; 49: 3315-3321 (Pubitemid 43830529)
-
(2006)
Journal of Medicinal Chemistry
, vol.49
, Issue.11
, pp. 3315-3321
-
-
Thomsen, R.1
Christensen, M.H.2
-
31
-
-
1842532062
-
GEMDOCK: A generic evolutionary method for molecular docking
-
Yang JM, Chen CC. GEMDOCK: a generic evolutionary method for molecular docking. Proteins 2004; 55: 288-304.
-
(2004)
Proteins
, vol.55
, pp. 288-304
-
-
Yang, J.M.1
Chen, C.C.2
-
33
-
-
2942573823
-
Molecular Modelling
-
2nd ed. Essex: Pearson Prentice Hall
-
Leach AR. Molecular Modelling. Principles and Applications, 2nd ed. Essex: Pearson Prentice Hall 2001.
-
(2001)
Principles and Applications
-
-
Leach, A.R.1
-
35
-
-
0041401397
-
-
Kirk D, Ed. Boston: AP Professional (Academic Press)
-
Shoemake K. In Graphics Gems III; Kirk D, Ed. Boston: AP Professional (Academic Press) 1992; pp 124-132
-
(1992)
Graphics Gems III
, pp. 124-132
-
-
Shoemake, K.1
-
36
-
-
0029993339
-
Structural basis for specificity and potency of a flavonoid inhibitor of human CDK2, a cell cycle kinase
-
De Azevedo Jr WF, Mueller-Dieckmann HJ, Schulze-Gahmen U, Worland PJ, Sausville E, Kim SH. Structural basis for specificity and potency of a flavonoid inhibitor of human CDK2, a cell cycle kinase. Proc Natl Acad Sci USA 1996; 93: 2735-2740
-
(1996)
Proc Natl Acad Sci USA
, vol.93
, pp. 2735-2740
-
-
De Azevedo Jr., W.F.1
Mueller-Dieckmann, H.J.2
Schulze-Gahmen, U.3
Worland, P.J.4
Sausville, E.5
Kim, S.H.6
-
37
-
-
0031028163
-
Inhibition of cyclin-dependent kinases by purine analogues: Crystal structure of human cdk2 complexed with roscovitine
-
De Azevedo Jr WF, Leclerc S, Meijer L, Havlicek L, Strnad M, Kim SH. Inhibition of cyclin-dependent kinases by purine analogues: crystal structure of human cdk2 complexed with roscovitine. Eur J Biochem 1997; 243: 518-526
-
(1997)
Eur J Biochem
, vol.243
, pp. 518-526
-
-
De Azevedo Jr., W.F.1
Leclerc, S.2
Meijer, L.3
Havlicek, L.4
Strnad, M.5
Kim, S.H.6
-
39
-
-
0036399607
-
Molecular model of cyclin-dependent kinase 5 complexed with roscovitine
-
DOI 10.1016/S0006-291X(02)02352-5, PII S0006291X02023525
-
De Azevedo Jr WF, Gaspar RT, Canduri F, Camera Jr JC, Silveira NJF. Molecular model of cyclin-dependent kinase 5 complexed with roscovitine. Biochem Biophys Res Commun 2002; 297: 1154-1158 (Pubitemid 35216368)
-
(2002)
Biochemical and Biophysical Research Communications
, vol.297
, Issue.5
, pp. 1154-1158
-
-
De Azevedo Jr., W.F.1
Tadeu Gaspar, R.2
Canduri, F.3
Carlos Camera Jr., J.4
Jose Freitas Da Silveira, N.5
-
41
-
-
27744598591
-
Structural basis for interaction of inhibitors with Cyclin-Dependent Kinase 2
-
Canduri F, De Azevedo Jr WF. Structural basis for interaction of inhibitors with Cyclin-Dependent Kinase 2. Curr Computer-Aided Drug Des 2005; 1: 53-64.
-
(2005)
Curr Computer-Aided Drug des
, vol.1
, pp. 53-64
-
-
Canduri, F.1
De Azevedo Jr., W.F.2
-
42
-
-
29244487149
-
Molecular models of protein kinase 6 from Plasmodium falciparum
-
Manhani KK, Arcuri HA, Da Silveira NJ, Uchôa HB, De Azevedo Jr WF, Canduri F. Molecular models of protein kinase 6 from Plasmodium falciparum. J Mol Mod 2005; 12: 42-48
-
(2005)
J Mol Mod
, vol.12
, pp. 42-48
-
-
Manhani, K.K.1
Arcuri, H.A.2
Da Silveira, N.J.3
Uchôa, H.B.4
De Azevedo Jr., W.F.5
Canduri, F.6
-
43
-
-
33750434863
-
4-Arylazo-3,5-diamino-1Hpyrazole CDK Inhibitors: SAR study, crystal structure in complex with cdk2, selectivity, and cellular effects
-
Krystof V, Cankar P, Hajduch M, et al. 4-Arylazo-3,5-diamino-1Hpyrazole CDK Inhibitors: SAR study, crystal structure in complex with cdk2, selectivity, and cellular effects. J Med Chem 2006; 49: 6500-6509
-
(2006)
J Med Chem
, vol.49
, pp. 6500-6509
-
-
Krystof, V.1
Cankar, P.2
Hajduch, M.3
-
44
-
-
33646541719
-
Expression, purification, and circular dichroism analysis of human CDK9
-
Leopoldino AM, Canduri F, Cabral H, et al. Expression, purification, and circular dichroism analysis of human CDK9. Protein Expr Purif 2006; 47: 614-620
-
(2006)
Protein Expr Purif
, vol.47
, pp. 614-620
-
-
Leopoldino, A.M.1
Canduri, F.2
Cabral, H.3
-
47
-
-
59849120155
-
Molecular modeling and dynamics simulation of human cyclin-dependent kinase 3 complexed with inhibitors
-
Perez PC, Caceres RA, Canduri F, De Azevedo Jr WF. Molecular modeling and dynamics simulation of human cyclin-dependent kinase 3 complexed with inhibitors. Comput Biol Med 2009; 39: 130-140
-
(2009)
Comput Biol Med
, vol.39
, pp. 130-140
-
-
Perez, P.C.1
Caceres, R.A.2
Canduri, F.3
De Azevedo Jr., W.F.4
-
48
-
-
0032563315
-
Exploiting chemical libraries, structure, and genomics in the search for kinase inhibitors
-
Gray NS, Wodicka L, Thunnissen AM, et al. Exploiting chemical libraries, structure, and genomics in the search for kinase inhibitors. Science 1998; 281: 533-538
-
(1998)
Science
, vol.281
, pp. 533-538
-
-
Gray, N.S.1
Wodicka, L.2
Thunnissen, A.M.3
-
49
-
-
0042490762
-
Crystal structure of human purine nucleoside phosphorylase at 2.3 A resolution
-
DOI 10.1016/S0006-291X(03)01431-1
-
De Azevedo Jr. WF, Canduri F, Santos DM, et al. Crystal structure of human purine nucleoside phosphorylase at 2.3 A resolution. Biochem Biophys Res Commun 2003; 308: 545-552 (Pubitemid 36945527)
-
(2003)
Biochemical and Biophysical Research Communications
, vol.308
, Issue.3
, pp. 545-552
-
-
De Azevedo Jr., W.F.1
Canduri, F.2
Dos Santos, D.M.3
Silva, R.G.4
De Oliveira, J.S.5
De Carvalho, L.P.S.6
Basso, L.A.7
Mendes, M.A.8
Palma, M.S.9
Santos, D.S.10
-
50
-
-
0042165032
-
Crystal structure of human purine nucleoside phosphorylase complexed with acyclovir
-
DOI 10.1016/S0006-291X(03)01433-5
-
Santos DM, Canduri F, Pereira JH, et al. Crystal structure of human purine nucleoside phosphorylase complexed with acyclovir. Biochem Biophys Res Commun 2003; 308: 553-559 (Pubitemid 36945528)
-
(2003)
Biochemical and Biophysical Research Communications
, vol.308
, Issue.3
, pp. 553-559
-
-
Dos Santos, D.M.1
Canduri, F.2
Pereira, J.H.3
Dias, M.V.B.4
Silva, R.G.5
Mendes, M.A.6
Palma, M.S.7
Basso, L.A.8
De Azevedo Jr., W.F.9
Santos, D.S.10
-
52
-
-
0141788214
-
Docking and small angle X-ray scattering studies of purine nucleoside phosphorylase
-
De Azevedo Jr WF, Santos GC, Santos DM, et al. Docking and small angle X-ray scattering studies of purine nucleoside phosphorylase. Biochem Biophys Res Commun 2003; 309: 923-928
-
(2003)
Biochem Biophys Res Commun
, vol.309
, pp. 923-928
-
-
De Azevedo Jr., W.F.1
Santos, G.C.2
Santos, D.M.3
-
54
-
-
0347989420
-
Structures of human Purine Nucleoside Phosphorylase complexed with Inosine and ddI
-
Canduri F, dos Santos DM, Silva RG, et al. Structures of human Purine Nucleoside Phosphorylase complexed with Inosine and ddI. Biochem Biophys Res Commun 2004; 313: 907-914
-
(2004)
Biochem Biophys Res Commun
, vol.313
, pp. 907-914
-
-
Canduri, F.1
Dos Santos, D.M.2
Silva, R.G.3
-
56
-
-
5144224614
-
Crystallographic structure of PNP from Mycobacterium tuberculosis at 1.9 a resolution
-
Nolasco DO, Canduri F, Pereira JH, et al. Crystallographic structure of PNP from Mycobacterium tuberculosis at 1.9 A resolution. Biochem Biophys Res Commun 2004; 324: 789-794
-
(2004)
Biochem Biophys Res Commun
, vol.324
, pp. 789-794
-
-
Nolasco, D.O.1
Canduri, F.2
Pereira, J.H.3
-
57
-
-
9944259799
-
Crystal structure of human PNP complexed with hypoxanthine and sulfate ion
-
Canduri F, Fadel V, Dias MVB, et al. Crystal structure of human PNP complexed with hypoxanthine and sulfate ion. Biochem Biophys Res Commun 2005; 326: 335-338
-
(2005)
Biochem Biophys Res Commun
, vol.326
, pp. 335-338
-
-
Canduri, F.1
Fadel, V.2
Dias, M.V.B.3
-
58
-
-
11844268666
-
New catalytic mechanism for human purine nucleoside phosphorylase
-
Canduri F, Fadel V, Basso LA, Palma MS, Santos DS, De Azevedo Jr WF. New catalytic mechanism for human purine nucleoside phosphorylase. Biochem Biophys Res Commun 2005; 327: 646-649
-
(2005)
Biochem Biophys Res Commun
, vol.327
, pp. 646-649
-
-
Canduri, F.1
Fadel, V.2
Basso, L.A.3
Palma, M.S.4
Santos, D.S.5
De Azevedo Jr., W.F.6
-
60
-
-
24944507288
-
Kinetics and crystal structure of human purine nucleoside phosphorylase in complex with 7-methyl-6-thio-guanosine
-
DOI 10.1016/j.abb.2005.07.021, PII S0003986105003115
-
Silva RG, Pereira JH, Canduri F, De Azevedo Jr WF, Basso LA, Santos DS. Kinetics and crystal structure of human purine nucleoside phosphorylase in complex with 7-methyl-6-thioguanosine. Arch Biochem Biophys 2005; 442: 49-58. (Pubitemid 41330993)
-
(2005)
Archives of Biochemistry and Biophysics
, vol.442
, Issue.1
, pp. 49-58
-
-
Silva, R.G.1
Pereira, J.H.2
Canduri, F.3
De Azevedo Jr., W.F.4
Basso, L.A.5
Santos, D.S.6
-
61
-
-
33646893659
-
Determining the structural basis for specificity of ligands using crystallographic screening
-
DOI 10.1385/CBB:44:3:405
-
De Azevedo Jr WF, Canduri F, Basso LA, Palma MS, Santos DS. Determining the structural basis for specificity of ligands using crystallographic screening. Cell Biochem Biophys 2006; 44: 405-411 (Pubitemid 43780395)
-
(2006)
Cell Biochemistry and Biophysics
, vol.44
, Issue.3
, pp. 405-411
-
-
De Azevedo Jr., W.F.1
Canduri, F.2
Basso, L.A.3
Palma, M.S.4
Santos, D.S.5
-
62
-
-
53649090302
-
Structural studies of human purine nucleoside phosphorylase: Towards a new specific empirical scoring function
-
Timmers LFSM, Caceres RA, Vivan, AL, et al. Structural studies of human purine nucleoside phosphorylase: towards a new specific empirical scoring function. Arch Biochem Biophys 2008; 479: 28-38.
-
(2008)
Arch Biochem Biophys
, vol.479
, pp. 28-38
-
-
Lfsm, T.1
Caceres, R.A.2
Vivan, A.L.3
-
63
-
-
43049116859
-
Molecular modeling and dynamics simulations of PNP from Streptococcus agalactiae
-
Caceres RA, Saraiva Timmers LF, Dias R, Basso LA, Santos DS, De Azevedo Jr WF. Molecular modeling and dynamics simulations of PNP from Streptococcus agalactiae. Bioorg Med Chem 2008; 16: 4984-4993
-
(2008)
Bioorg Med Chem
, vol.16
, pp. 4984-4993
-
-
Caceres, R.A.1
Saraiva Timmers, L.F.2
Dias, R.3
Basso, L.A.4
Santos, D.S.5
De Azevedo Jr., W.F.6
-
64
-
-
51449099608
-
Structural Bioinformatics Study of PNP from Listeria monocytogenes
-
Timmers LFSM, Caceres RA, Basso LA, Santos DS, De Azevedo Jr WF. Structural Bioinformatics Study of PNP from Listeria monocytogenes. Prot Pept Lett 2008; 15: 843-849
-
(2008)
Prot Pept Lett
, vol.15
, pp. 843-849
-
-
Lfsm, T.1
Caceres, R.A.2
Basso, L.A.3
Santos, D.S.4
De Azevedo Jr., W.F.5
-
65
-
-
67649550153
-
Molecular modeling and dynamics studies of Purine Nucleoside Phosphorylase from Bacteroides fragilis
-
Pauli I, Timmers LFSM, Caceres RA, Basso LA, Santos DS, De Azevedo Jr WF. Molecular modeling and dynamics studies of Purine Nucleoside Phosphorylase from Bacteroides fragilis. J Mol Model 2009; 15(8): 913-922
-
(2009)
J Mol Model
, vol.15
, Issue.8
, pp. 913-922
-
-
Pauli, I.1
Lfsm, T.2
Caceres, R.A.3
Basso, L.A.4
Santos, D.S.5
De Azevedo Jr., W.F.6
-
66
-
-
64749106204
-
Molecular modeling, dynamics and docking studies of Purine Nucleoside Phosphorylase from Streptococcus pyogenes
-
Timmers LFSM, Caceres RA, Dias R, Basso LA, Santos DS, De Azevedo Jr WF. Molecular modeling, dynamics and docking studies of Purine Nucleoside Phosphorylase from Streptococcus pyogenes. Biophys Chem 2009; 142: 7-16.
-
(2009)
Biophys Chem
, vol.142
, pp. 7-16
-
-
Lfsm, T.1
Caceres, R.A.2
Dias, R.3
Basso, L.A.4
Santos, D.S.5
De Azevedo Jr., W.F.6
-
68
-
-
0345415135
-
Structural Bioinformatics Study of EPSP synthase from Mycobacterium tuberculosis
-
Pereira JH, Canduri F, de Oliveira JS, et al. Structural Bioinformatics Study of EPSP synthase from Mycobacterium tuberculosis. Biochem Biophys Res Commun 2003; 312: 608-614
-
(2003)
Biochem Biophys Res Commun
, vol.312
, pp. 608-614
-
-
Pereira, J.H.1
Canduri, F.2
De Oliveira, J.S.3
-
69
-
-
21644455718
-
Structure of shikimate kinase from Mycobacterium tuberculosis reveals the binding of shikimic acid
-
Pereira JH, de Oliveira JS, Canduri F, et al. Structure of shikimate kinase from Mycobacterium tuberculosis reveals the binding of shikimic acid. Acta Crystallogr D Biol Crystallogr 2004; 60: 2310-2319
-
(2004)
Acta Crystallogr D Biol Crystallogr
, vol.60
, pp. 2310-2319
-
-
Pereira, J.H.1
De Oliveira, J.S.2
Canduri, F.3
-
70
-
-
3042791901
-
Molecular models for shikimate pathway enzymes of Xylella fastidiosa
-
Arcuri HA, Canduri F, Pereira JH, et al. Molecular models for shikimate pathway enzymes of Xylella fastidiosa. Biochem Biophys Res Commun 2004; 320: 979-991
-
(2004)
Biochem Biophys Res Commun
, vol.320
, pp. 979-991
-
-
Arcuri, H.A.1
Canduri, F.2
Pereira, J.H.3
-
71
-
-
33747076386
-
Phosphate closes the solution structure of the 5-enolpyruvylshikimate-3- phosphate synthase (EPSPS) from Mycobacterium tuberculosis
-
Borges JC, Pereira JH, Vasconcelos IB, et al. Phosphate closes the solution structure of the 5-enolpyruvylshikimate-3-phosphate synthase (EPSPS) from Mycobacterium tuberculosis. Arch Biochem Biophys 2006; 452: 156-164
-
(2006)
Arch Biochem Biophys
, vol.452
, pp. 156-164
-
-
Borges, J.C.1
Pereira, J.H.2
Vasconcelos, I.B.3
-
72
-
-
33847764550
-
Shikimate kinase: A potential target for development of novel antitubercular agents
-
DOI 10.2174/138945007780059013
-
Pereira JH, Vasconcelos IB, Oliveira JS, et al. Shikimate kinase: A potential target for development of novel antitubercular agents. Curr Drug Targets 2007; 8: 459-468 (Pubitemid 46381296)
-
(2007)
Current Drug Targets
, vol.8
, Issue.3
, pp. 459-468
-
-
Pereira, J.H.1
Vasconcelos, I.B.2
Oliveira, J.S.3
Caceres, R.A.4
De Azevedo Jr., W.F.5
Basso, L.A.6
Santos, D.S.7
-
73
-
-
33846076971
-
Effects of magnesium and chloride ions and shikimate on the structure of shikimate kinase from Mycobacterium tuberculosis
-
Dias MVB, Faim LM, Vasconcelos IB, et al. Effects of magnesium and chloride ions and shikimate on the structure of shikimate kinase from Mycobacterium tuberculosis. Acta Crystallograph Sect F Struct Biol Cryst Commun 2007; 63: 1-6.
-
(2007)
Acta Crystallograph Sect F Struct Biol Cryst Commun
, vol.63
, pp. 1-6
-
-
Dias, M.V.B.1
Faim, L.M.2
Vasconcelos, I.B.3
-
74
-
-
33847723314
-
Chorismate synthase: An attractive target for drug development against orphan diseases
-
DOI 10.2174/138945007780058924
-
Dias MVB, Ely F, Palma MS, De Azevedo Jr WF, Basso LA, Santos DS. Chorismate synthase: An attractive target for drug development against orphan diseases. Curr Drug Targets 2007; 8: 437-444 (Pubitemid 46381294)
-
(2007)
Current Drug Targets
, vol.8
, Issue.3
, pp. 437-444
-
-
Dias, M.V.B.1
Ely, F.2
Palma, M.S.3
De Azevedo Jr., W.F.4
Basso, L.A.5
Santos, D.S.6
-
75
-
-
50449090367
-
Molecular modeling and dynamics studies of shikimate kinase from Bacillus anthracis
-
Pauli I, Caceres RA, De Azevedo Jr WF. Molecular modeling and dynamics studies of shikimate kinase from Bacillus anthracis. Bioorg Med Chem 2008; 16: 8098-8108
-
(2008)
Bioorg Med Chem
, vol.16
, pp. 8098-8108
-
-
Pauli, I.1
Caceres, R.A.2
De Azevedo Jr., W.F.3
-
76
-
-
46449088822
-
Structural studies of shikimate 5-dehydrogenase from Mycobacterium tuberculosis
-
Arcuri HA, Borges JC, Fonseca IO, et al. Structural studies of shikimate 5-dehydrogenase from Mycobacterium tuberculosis. Proteins 2008; 72: 720-730
-
(2008)
Proteins
, vol.72
, pp. 720-730
-
-
Arcuri, H.A.1
Borges, J.C.2
Fonseca, I.O.3
-
77
-
-
33745503978
-
Structure of chorismate synthase from Mycobacterium tuberculosis
-
Dias MV, Borges JC, Ely F, et al. Structure of chorismate synthase from Mycobacterium tuberculosis. J Struct Biol 2006; 154: 130-143
-
(2006)
J Struct Biol
, vol.154
, pp. 130-143
-
-
Dias, M.V.1
Borges, J.C.2
Ely, F.3
-
78
-
-
47249154017
-
Dynamics of glyphosateinduced conformational changes of Mycobacterium tuberculosis 5-enolpyruvylshikimate-3-phosphate synthase (EC 2.5.1.19) determined by hydrogen-deuterium exchange and electrospray mass spectrometry
-
Marques MR, Vaso A, Neto JR, et al. Dynamics of glyphosateinduced conformational changes of Mycobacterium tuberculosis 5-enolpyruvylshikimate-3- phosphate synthase (EC 2.5.1.19) determined by hydrogen-deuterium exchange and electrospray mass spectrometry. Biochemistry 2008; 47: 7509-7522
-
(2008)
Biochemistry
, vol.47
, pp. 7509-7522
-
-
Marques, M.R.1
Vaso, A.2
Neto, J.R.3
-
79
-
-
33847694649
-
The inhibition of 5-enolpyruvylshikimate-3-phosphate synthase as a model for development of novel antimicrobials
-
Marques MR, Pereira JH, Oliveira JS, et al. The inhibition of 5-enolpyruvylshikimate-3-phosphate synthase as a model for development of novel antimicrobials. Curr Drug Targets 2007; 8: 445-457
-
(2007)
Curr Drug Targets
, vol.8
, pp. 445-457
-
-
Marques, M.R.1
Pereira, J.H.2
Oliveira, J.S.3
-
80
-
-
58549098893
-
Structural studies of shikimate dehydrogenase from Bacillus anthracis complexed with cofactor NADP
-
Barcellos GB, Caceres RA, De Azevedo Jr WF. Structural studies of shikimate dehydrogenase from Bacillus anthracis complexed with cofactor NADP. J Mol Model 2009; 15: 147-155
-
(2009)
J Mol Model
, vol.15
, pp. 147-155
-
-
Barcellos, G.B.1
Caceres, R.A.2
De Azevedo Jr., W.F.3
-
81
-
-
61449217240
-
Linear interaction energy (LIE) method in lead discovery and optimization
-
De Amorim HL, Caceres RA, Netz PA. Linear interaction energy (LIE) method in lead discovery and optimization. Curr Drug Targets 2008; 9: 1100-1105
-
(2008)
Curr Drug Targets
, vol.9
, pp. 1100-1105
-
-
De Amorim, H.L.1
Caceres, R.A.2
Netz, P.A.3
-
82
-
-
73349093728
-
High-performance drug discovery: Computational screening by combining docking and molecular dynamics simulations
-
Okimoto N, Futatsugi N, Fuji H, et al. High-performance drug discovery: computational screening by combining docking and molecular dynamics simulations. PLoS Comput Biol 2009; 5: e1000528.
-
(2009)
PLoS Comput Biol
, vol.5
-
-
Okimoto, N.1
Futatsugi, N.2
Fuji, H.3
|