-
1
-
-
0036782884
-
Telomerase: A target for cancer therapeutics
-
Shay JW, Wright WE, (2002) Telomerase: A target for cancer therapeutics. Cancer Cell 2: 257-265.
-
(2002)
Cancer Cell
, vol.2
, pp. 257-265
-
-
Shay, J.W.1
Wright, W.E.2
-
2
-
-
0043288724
-
Heat shock protein 90 as a molecular target for cancer therapeutics
-
Isaccs JS, Xu W, Neckers L, (2003) Heat shock protein 90 as a molecular target for cancer therapeutics. Cancer Cell 3: 213-217.
-
(2003)
Cancer Cell
, vol.3
, pp. 213-217
-
-
Isaccs, J.S.1
Xu, W.2
Neckers, L.3
-
5
-
-
34547922452
-
Targeting the function of the her2 oncogene in human cancer therapeutics
-
Moasser MM, (2007) Targeting the function of the her2 oncogene in human cancer therapeutics. Oncogene 26: 6577-6592.
-
(2007)
Oncogene
, vol.26
, pp. 6577-6592
-
-
Moasser, M.M.1
-
6
-
-
37549062631
-
Design, synthesis, and studies of small molecule stat3 inhibitors
-
Bhasin D, Cisek K, Pandharkar T, Regan N, Li C, et al. (2008) Design, synthesis, and studies of small molecule stat3 inhibitors. Bioorganic & Medicinal Chemistry Letters 18: 391-395.
-
(2008)
Bioorganic & Medicinal Chemistry Letters
, vol.18
, pp. 391-395
-
-
Bhasin, D.1
Cisek, K.2
Pandharkar, T.3
Regan, N.4
Li, C.5
-
8
-
-
84871237741
-
Why is big pharma getting out of antibacterial drug discovery?
-
Projan SJ, (2007) Why is big pharma getting out of antibacterial drug discovery? Nature Reviews Drug Discovery 6: 115-120.
-
(2007)
Nature Reviews Drug Discovery
, vol.6
, pp. 115-120
-
-
Projan, S.J.1
-
10
-
-
79952587191
-
The cost of drug development: A systematic review
-
Morgan S, Grootendorst P, Lexchin J, Cunningham C, Greyson D, (2011) The cost of drug development: A systematic review. Health Policy 100: 4-17.
-
(2011)
Health Policy
, vol.100
, pp. 4-17
-
-
Morgan, S.1
Grootendorst, P.2
Lexchin, J.3
Cunningham, C.4
Greyson, D.5
-
11
-
-
0141676629
-
The process of structure-based drug design
-
Anderson AC, (2003) The process of structure-based drug design. Chemistry & Biology 10: 787-797.
-
(2003)
Chemistry & Biology
, vol.10
, pp. 787-797
-
-
Anderson, A.C.1
-
12
-
-
0026730489
-
Structure-based strategies for drug design and discovery
-
Kuntz IW, (1992) Structure-based strategies for drug design and discovery. Science 257: 1078-1082.
-
(1992)
Science
, vol.257
, pp. 1078-1082
-
-
Kuntz, I.W.1
-
13
-
-
34447275949
-
Ligand docking and structure-based virtual screening in drug discovery
-
Cavasotto CN, W Orry AJ, (2007) Ligand docking and structure-based virtual screening in drug discovery. Current Topics in Medicinal Chemistry 7: 1006-1014.
-
(2007)
Current Topics in Medicinal Chemistry
, vol.7
, pp. 1006-1014
-
-
Cavasotto, C.N.1
Orry, W.A.J.2
-
15
-
-
79952254027
-
Discovery of potent inhibitors of soluble epoxide hydrolase by combinatorial library design and structure-based virtual screening
-
Xing L, McDonald JJ, Kolodziej SA, Kurumbail RG, Williams JM, et al. (2011) Discovery of potent inhibitors of soluble epoxide hydrolase by combinatorial library design and structure-based virtual screening. Journal of Medicinal Chemistry 54: 1211-1222.
-
(2011)
Journal of Medicinal Chemistry
, vol.54
, pp. 1211-1222
-
-
Xing, L.1
McDonald, J.J.2
Kolodziej, S.A.3
Kurumbail, R.G.4
Williams, J.M.5
-
17
-
-
8844263008
-
Docking and scoring in virtual screening for drug discovery: methods and applications
-
Kitchen DB, Decornez H, Furr JR, Bajorathe J, (2004) Docking and scoring in virtual screening for drug discovery: methods and applications. Nature Reviews Drug Discovery 3: 935-949.
-
(2004)
Nature Reviews Drug Discovery
, vol.3
, pp. 935-949
-
-
Kitchen, D.B.1
Decornez, H.2
Furr, J.R.3
Bajorathe, J.4
-
18
-
-
0033135477
-
Docking of exible ligands to exible receptors in solution by molecular dynamics simulation
-
Mangoni M, Roccatano D, Di Nola A, (1999) Docking of exible ligands to exible receptors in solution by molecular dynamics simulation. Proteins: Structure, Function, and Bioinformatics 35: 153-162.
-
(1999)
Proteins: Structure, Function, and Bioinformatics
, vol.35
, pp. 153-162
-
-
Mangoni, M.1
Roccatano, D.2
Di Nola, A.3
-
19
-
-
0036725277
-
Molecular dynamics simulations of biomolecules
-
Karplus M, McCammon A, (2002) Molecular dynamics simulations of biomolecules. Nature Structural Biology 9: 646-652.
-
(2002)
Nature Structural Biology
, vol.9
, pp. 646-652
-
-
Karplus, M.1
McCammon, A.2
-
21
-
-
84889844714
-
-
Hoboken, NJ: John Wiley & Sons, Inc. 377-424. doi:10.1002/0470037237.ch16
-
Kubinyi H (2006) Success Stories of Computer-Aided Design. Hoboken, NJ: John Wiley & Sons, Inc. 377-424. doi:10.1002/0470037237.ch16.
-
(2006)
Success Stories of Computer-Aided Design
-
-
Kubinyi, H.1
-
22
-
-
77950503976
-
Virtual screening: an endless staircase?
-
Schneider G, (2010) Virtual screening: an endless staircase? Nature Reviews Drug Discovery 9: 273-276.
-
(2010)
Nature Reviews Drug Discovery
, vol.9
, pp. 273-276
-
-
Schneider, G.1
-
23
-
-
27144475507
-
Investigation of the binding determinants of phosphopeptides targeted to the SRC homology 2 domain of the signal transducer and activator of transcription 3. Development of a high-affinity peptide inhibitor
-
Coleman DR, Ren Z, Mandal PK, Cameron AG, Dyer GA, et al. (2005) Investigation of the binding determinants of phosphopeptides targeted to the SRC homology 2 domain of the signal transducer and activator of transcription 3. Development of a high-affinity peptide inhibitor. Journal of medicinal chemistry 48: 6661-6670.
-
(2005)
Journal of Medicinal Chemistry
, vol.48
, pp. 6661-6670
-
-
Coleman, D.R.1
Ren, Z.2
Mandal, P.K.3
Cameron, A.G.4
Dyer, G.A.5
-
24
-
-
65249166871
-
Conformationally constrained peptidomimetic inhibitors of signal transducer and activator of transcription 3: Evaluation and molecular modeling
-
Mandal PK, Limbrick D, Coleman DR, Dyer GA, Ren Z, et al. (2009) Conformationally constrained peptidomimetic inhibitors of signal transducer and activator of transcription 3: Evaluation and molecular modeling. Journal of medicinal chemistry 52: 2429-2442.
-
(2009)
Journal of Medicinal Chemistry
, vol.52
, pp. 2429-2442
-
-
Mandal, P.K.1
Limbrick, D.2
Coleman, D.R.3
Dyer, G.A.4
Ren, Z.5
-
25
-
-
70349651657
-
Structure-affnity relationships of glutamine mimics incorporated into phosphopeptides targeted to the SH2 domain of signal transducer and activator of transcription 3
-
Mandal PK, Ren Z, Chen X, Xiong C, McMurray JS, (2009) Structure-affnity relationships of glutamine mimics incorporated into phosphopeptides targeted to the SH2 domain of signal transducer and activator of transcription 3. Journal of medicinal chemistry 52: 6126-6141.
-
(2009)
Journal of Medicinal Chemistry
, vol.52
, pp. 6126-6141
-
-
Mandal, P.K.1
Ren, Z.2
Chen, X.3
Xiong, C.4
McMurray, J.S.5
-
26
-
-
79957742210
-
Potent and selective phosphopeptide mimetic prodrugs targeted to the Src homology 2 (SH2) domain of signal transducer and activator of transcription 3
-
Mandal PK, Gao F, Lu Z, Ren Z, Ramesh R, et al. (2011) Potent and selective phosphopeptide mimetic prodrugs targeted to the Src homology 2 (SH2) domain of signal transducer and activator of transcription 3. Journal of medicinal chemistry 54: 3549-63.
-
(2011)
Journal of Medicinal Chemistry
, vol.54
, pp. 3549-3563
-
-
Mandal, P.K.1
Gao, F.2
Lu, Z.3
Ren, Z.4
Ramesh, R.5
-
27
-
-
0032499801
-
Three-dimensional structure of the Stat3β homodimer bound to DNA
-
Becker S, Groner B, Müller CW, (1998) Three-dimensional structure of the Stat3β homodimer bound to DNA. Nature 394: 145-51.
-
(1998)
Nature
, vol.394
, pp. 145-151
-
-
Becker, S.1
Groner, B.2
Müller, C.W.3
-
28
-
-
0034658698
-
Stats in oncogenesis
-
Bowman T, Garcia R, Turkson J, Jove R, (2000) Stats in oncogenesis. Oncogene 19: 2474-2488.
-
(2000)
Oncogene
, vol.19
, pp. 2474-2488
-
-
Bowman, T.1
Garcia, R.2
Turkson, J.3
Jove, R.4
-
29
-
-
0036554816
-
Activated stat signaling in human tumors provides novel molecular targets for therapeutic intervention
-
Buettner R, Mora LB, Jove R, (2002) Activated stat signaling in human tumors provides novel molecular targets for therapeutic intervention. Clinical Cancer Resesarch 8: 945-954.
-
(2002)
Clinical Cancer Resesarch
, vol.8
, pp. 945-954
-
-
Buettner, R.1
Mora, L.B.2
Jove, R.3
-
30
-
-
1042302005
-
The stats of cancer-new molecular targets come of age
-
Hua Y, Jove R, (2004) The stats of cancer-new molecular targets come of age. Nature Reviews Cancer 4: 97-105.
-
(2004)
Nature Reviews Cancer
, vol.4
, pp. 97-105
-
-
Hua, Y.1
Jove, R.2
-
31
-
-
0028234529
-
Jak-stat pathways and transcriptional activation in response to ifns and other extracellular signaling proteins
-
Darnell J, Kerr I, Stark G, (1994) Jak-stat pathways and transcriptional activation in response to ifns and other extracellular signaling proteins. Science 264: 1415-1421.
-
(1994)
Science
, vol.264
, pp. 1415-1421
-
-
Darnell, J.1
Kerr, I.2
Stark, G.3
-
33
-
-
0033773937
-
Fluorescence polarization and anisotropy in high throughput screening: perspectives and primer
-
Owicki JC, (2000) Fluorescence polarization and anisotropy in high throughput screening: perspectives and primer. Journal of Biomolecular Engineering 5: 297-306.
-
(2000)
Journal of Biomolecular Engineering
, vol.5
, pp. 297-306
-
-
Owicki, J.C.1
-
34
-
-
0343851682
-
Automated docking and molecular dynamics simulations of nimesulide in the cyclooxygenase active site of human prostaglandin-endoperoxide synthase-2 (cox-2)
-
García-Nieto R, Pérez C, Gago F, (2000) Automated docking and molecular dynamics simulations of nimesulide in the cyclooxygenase active site of human prostaglandin-endoperoxide synthase-2 (cox-2). Journal of Computer-Aided Molecular Design 14: 147-160.
-
(2000)
Journal of Computer-Aided Molecular Design
, vol.14
, pp. 147-160
-
-
García-Nieto, R.1
Pérez, C.2
Gago, F.3
-
35
-
-
73349093728
-
High-performance drug discovery: Computational screening by combining docking and molecular dynamics simulations
-
Okimoto N, Futatsugi N, Fuji H, Suenaga A, Morimoto G, et al. (2009) High-performance drug discovery: Computational screening by combining docking and molecular dynamics simulations. PLoS Computational Biology 5: e1000528.
-
(2009)
PLoS Computational Biology
, vol.5
-
-
Okimoto, N.1
Futatsugi, N.2
Fuji, H.3
Suenaga, A.4
Morimoto, G.5
-
36
-
-
62849104063
-
Chemical probes that competitively and selectively inhibit stat3 activation
-
Xu X, Kasembeli MM, Jiang X, Tweardy BJ, Tweardy DJ, (2009) Chemical probes that competitively and selectively inhibit stat3 activation. PLoS ONE 4: e4783.
-
(2009)
PLoS ONE
, vol.4
-
-
Xu, X.1
Kasembeli, M.M.2
Jiang, X.3
Tweardy, B.J.4
Tweardy, D.J.5
-
37
-
-
81755171903
-
Structural analysis of prolyl oligopeptidases using molecular docking and dynamics: insights into conformational changes and ligand binding
-
Kaushik S, Sowdhamini R, (2011) Structural analysis of prolyl oligopeptidases using molecular docking and dynamics: insights into conformational changes and ligand binding. PLoS ONE 6: e26251.
-
(2011)
PLoS ONE
, vol.6
-
-
Kaushik, S.1
Sowdhamini, R.2
-
38
-
-
79952176419
-
Characterization of molecular recognition of STAT3 SH2 domain inhibitors through molecular simulation
-
Park I, Li C, (2011) Characterization of molecular recognition of STAT3 SH2 domain inhibitors through molecular simulation. Journal of Molecular Recognition 24: 254-265.
-
(2011)
Journal of Molecular Recognition
, vol.24
, pp. 254-265
-
-
Park, I.1
Li, C.2
-
39
-
-
79955716232
-
Rosetta FlexPepDock ab-initio: simultaneous folding, docking and refinenement of peptides onto their Receptors
-
Raveh B, London N, Zimmerman L, Schueler-Furman O, (2011) Rosetta FlexPepDock ab-initio: simultaneous folding, docking and refinenement of peptides onto their Receptors. PLoS ONE 6: e18934.
-
(2011)
PLoS ONE
, vol.6
-
-
Raveh, B.1
London, N.2
Zimmerman, L.3
Schueler-Furman, O.4
-
40
-
-
0020491251
-
A geometric approach to macromolecule-ligand interactions
-
Kuntz I, (1982) A geometric approach to macromolecule-ligand interactions. Journal of Molecular Biology 161: 269-288.
-
(1982)
Journal of Molecular Biology
, vol.161
, pp. 269-288
-
-
Kuntz, I.1
-
41
-
-
84986522918
-
ICM-a new method for protein modeling and design: applications to docking and structure prediction from the distorted native conformation
-
Abagyan R, Totrov M, Kuznetsov D, (1994) ICM-a new method for protein modeling and design: applications to docking and structure prediction from the distorted native conformation. Journal of Computational Chemistry 15: 488-506.
-
(1994)
Journal of Computational Chemistry
, vol.15
, pp. 488-506
-
-
Abagyan, R.1
Totrov, M.2
Kuznetsov, D.3
-
42
-
-
0028854034
-
Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation
-
Jones G, Willett P, Glen RC, (1995) Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation. Journal of Molecular Biology 245: 43-53.
-
(1995)
Journal of Molecular Biology
, vol.245
, pp. 43-53
-
-
Jones, G.1
Willett, P.2
Glen, R.C.3
-
43
-
-
0030599010
-
A fast exible docking method using an incremental construction algorithm
-
Rarey M, Kramer B, Lengauer T, Klebe G, (1996) A fast exible docking method using an incremental construction algorithm. Journal of Molecular Biology 261: 470-489.
-
(1996)
Journal of Molecular Biology
, vol.261
, pp. 470-489
-
-
Rarey, M.1
Kramer, B.2
Lengauer, T.3
Klebe, G.4
-
44
-
-
11644261806
-
Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
-
Morris GM, Goodsell DS, Halliday RS, Huey R, Hart WE, et al. (1998) Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function. Journal of Computational Chemistry 19: 1639-1662.
-
(1998)
Journal of Computational Chemistry
, vol.19
, pp. 1639-1662
-
-
Morris, G.M.1
Goodsell, D.S.2
Halliday, R.S.3
Huey, R.4
Hart, W.E.5
-
45
-
-
0033969620
-
Morphological similarity: a 3D molecular similarity method correlated with proteinligand recognition
-
Jain AN, (2000) Morphological similarity: a 3D molecular similarity method correlated with proteinligand recognition. Journal of Computer-aided Molecular Design 14: 199-213.
-
(2000)
Journal of Computer-Aided Molecular Design
, vol.14
, pp. 199-213
-
-
Jain, A.N.1
-
46
-
-
12144289984
-
Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy
-
Friesner RA, Banks JL, Murphy RB, Halgren TA, Klicic JJ, et al. (2004) Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy. Journal of Medicinal Chemistry 47: 1739-1749.
-
(2004)
Journal of Medicinal Chemistry
, vol.47
, pp. 1739-1749
-
-
Friesner, R.A.1
Banks, J.L.2
Murphy, R.B.3
Halgren, T.A.4
Klicic, J.J.5
-
47
-
-
84871225647
-
VoteDock: consensus docking method for prediction of protein-ligand interactions
-
Plewczynski D, (2010) VoteDock: consensus docking method for prediction of protein-ligand interactions. Journal of Computational Chemistry 32: 1-14.
-
(2010)
Journal of Computational Chemistry
, vol.32
, pp. 1-14
-
-
Plewczynski, D.1
-
48
-
-
76149120388
-
AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
-
Trott O, Olson AJ, (2010) AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. Journal of Computational Chemistry 31: 455-461.
-
(2010)
Journal of Computational Chemistry
, vol.31
, pp. 455-461
-
-
Trott, O.1
Olson, A.J.2
-
49
-
-
4544367743
-
Comparative evaluation of eight docking tools for docking and virtual screening accuracy
-
Kellenberger E, Rodrigo J, Muller P, Rognan D, (2004) Comparative evaluation of eight docking tools for docking and virtual screening accuracy. Proteins: Structure, Function, and Bioinformatics 57: 225-242.
-
(2004)
Proteins: Structure, Function, and Bioinformatics
, vol.57
, pp. 225-242
-
-
Kellenberger, E.1
Rodrigo, J.2
Muller, P.3
Rognan, D.4
-
50
-
-
34250827919
-
Analysis of hiv wild-type and mutant structures via in silico docking against diverse ligand libraries
-
Chang MW, Lindstrom W, Olson AJ, Belew RK, (2007) Analysis of hiv wild-type and mutant structures via in silico docking against diverse ligand libraries. Journal of Chemical Information and Modeling 47: 1258-1262.
-
(2007)
Journal of Chemical Information and Modeling
, vol.47
, pp. 1258-1262
-
-
Chang, M.W.1
Lindstrom, W.2
Olson, A.J.3
Belew, R.K.4
-
52
-
-
33644869304
-
Discovery of protein phosphatase 2c inhibitors by virtual screening
-
Rogers JP, Beuscher AE, Flajolet M, McAvoy T, Nairn AC, et al. (2006) Discovery of protein phosphatase 2c inhibitors by virtual screening. Journal of Medicinal Chemistry 49: 1658-1667.
-
(2006)
Journal of Medicinal Chemistry
, vol.49
, pp. 1658-1667
-
-
Rogers, J.P.1
Beuscher, A.E.2
Flajolet, M.3
McAvoy, T.4
Nairn, A.C.5
-
53
-
-
67650097331
-
Comparison of several molecular docking programs: pose prediction and virtual screening accuracy
-
Cross JB, Thompson DC, Rai BK, Baber JC, Fan KY, et al. (2009) Comparison of several molecular docking programs: pose prediction and virtual screening accuracy. Journal of Chemical Information and Modeling 49: 1455-1474.
-
(2009)
Journal of Chemical Information and Modeling
, vol.49
, pp. 1455-1474
-
-
Cross, J.B.1
Thompson, D.C.2
Rai, B.K.3
Baber, J.C.4
Fan, K.Y.5
-
54
-
-
77957820654
-
Virtual screening for HIV protease inhibitors: a comparison of AutoDock 4 and Vina
-
Chang MW, Ayeni C, Breuer S, Torbett BE, (2010) Virtual screening for HIV protease inhibitors: a comparison of AutoDock 4 and Vina. PloS ONE 5: e10926.
-
(2010)
PloS ONE
, vol.5
-
-
Chang, M.W.1
Ayeni, C.2
Breuer, S.3
Torbett, B.E.4
-
55
-
-
77954274507
-
Evaluation of the performance of four molecular docking programs on a diverse set of protein-ligand complexes
-
Li X, Li Y, Cheng T, Liu Z, Wang R, (2010) Evaluation of the performance of four molecular docking programs on a diverse set of protein-ligand complexes. Journal of Computational Chemistry 31: 2109-2125.
-
(2010)
Journal of Computational Chemistry
, vol.31
, pp. 2109-2125
-
-
Li, X.1
Li, Y.2
Cheng, T.3
Liu, Z.4
Wang, R.5
-
56
-
-
77956332699
-
Discovery of selective inhibitors against EBNA1 via high throughput in silico virtual screening
-
Li N, Thompson S, Schultz DC, Zhu W, Jiang H, et al. (2010) Discovery of selective inhibitors against EBNA1 via high throughput in silico virtual screening. PloS ONE 5: e10126.
-
(2010)
PloS ONE
, vol.5
-
-
Li, N.1
Thompson, S.2
Schultz, D.C.3
Zhu, W.4
Jiang, H.5
-
57
-
-
79251524915
-
Can we trust docking results? Evaluation of seven commonly used programs on PDBbind database
-
Plewczynski D, Lziniewski M, Augustyniak R, Ginalski K, (2011) Can we trust docking results? Evaluation of seven commonly used programs on PDBbind database. Journal of Computational Chemistry 32: 742-755.
-
(2011)
Journal of Computational Chemistry
, vol.32
, pp. 742-755
-
-
Plewczynski, D.1
Lziniewski, M.2
Augustyniak, R.3
Ginalski, K.4
-
58
-
-
0035966871
-
Detailed analysis of scoring functions for virtual screening
-
Stahl M, Rarey M, (2001) Detailed analysis of scoring functions for virtual screening. Journal of Medicinal Chemistry 44: 1035-1042.
-
(2001)
Journal of Medicinal Chemistry
, vol.44
, pp. 1035-1042
-
-
Stahl, M.1
Rarey, M.2
-
59
-
-
33749260698
-
A critical assessment of docking programs and scoring functions
-
Warren GL, Andrews CW, Capelli AM, Clarke B, LaLonde J, et al. (2006) A critical assessment of docking programs and scoring functions. Journal of Medicinal Chemistry 49: 5912-5931.
-
(2006)
Journal of Medicinal Chemistry
, vol.49
, pp. 5912-5931
-
-
Warren, G.L.1
Andrews, C.W.2
Capelli, A.M.3
Clarke, B.4
LaLonde, J.5
-
61
-
-
1442351132
-
Protein exibility in ligand docking and virtual screening to protein kinases
-
Cavasotto CN, Abagyan RA, (2004) Protein exibility in ligand docking and virtual screening to protein kinases. Journal of Molecular Biology 337: 209-225.
-
(2004)
Journal of Molecular Biology
, vol.337
, pp. 209-225
-
-
Cavasotto, C.N.1
Abagyan, R.A.2
-
62
-
-
0347361642
-
Lessons in molecular recognition: The effects of ligand and protein exibility on molecular docking accuracy
-
Erickson JA, Jalaie M, Robertson DH, Lewis RA, Vieth M, (2004) Lessons in molecular recognition: The effects of ligand and protein exibility on molecular docking accuracy. Journal of Medicinal Chemistry 47: 45-55.
-
(2004)
Journal of Medicinal Chemistry
, vol.47
, pp. 45-55
-
-
Erickson, J.A.1
Jalaie, M.2
Robertson, D.H.3
Lewis, R.A.4
Vieth, M.5
-
63
-
-
0036084259
-
Efficient docking of peptides to proteins without prior knowledge of the binding site
-
Hetényi C, van der Spoel D, (2002) Efficient docking of peptides to proteins without prior knowledge of the binding site. Protein Science 11: 1729-1737.
-
(2002)
Protein Science
, vol.11
, pp. 1729-1737
-
-
Hetényi, C.1
van der Spoel, D.2
-
65
-
-
70349932423
-
AutoDock4 and AutoDock-Tools4: automated docking with selective receptor exibility
-
Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, et al. (2009) AutoDock4 and AutoDock-Tools4: automated docking with selective receptor exibility. Journal of Computational Chemistry 30: 2785-2791.
-
(2009)
Journal of Computational Chemistry
, vol.30
, pp. 2785-2791
-
-
Morris, G.M.1
Huey, R.2
Lindstrom, W.3
Sanner, M.F.4
Belew, R.K.5
-
67
-
-
0034084991
-
Combined molecular mechanical and continuum solvent approach (mm-pbsa/gbsa) to predict ligand binding
-
Massova I, Kollman P, (2000) Combined molecular mechanical and continuum solvent approach (mm-pbsa/gbsa) to predict ligand binding. Perspectives in Drug Discovery and Design 18: 113-135.
-
(2000)
Perspectives in Drug Discovery and Design
, vol.18
, pp. 113-135
-
-
Massova, I.1
Kollman, P.2
-
68
-
-
20444377245
-
Validation and use of the mm-pbsa approach for drug discovery
-
Kuhn B, Gerber P, Schulz-Gasch T, Stahl M, (2005) Validation and use of the mm-pbsa approach for drug discovery. Journal of Medicinal Chemistry 48: 4040-4048.
-
(2005)
Journal of Medicinal Chemistry
, vol.48
, pp. 4040-4048
-
-
Kuhn, B.1
Gerber, P.2
Schulz-Gasch, T.3
Stahl, M.4
-
69
-
-
39149090322
-
Structural basis for the binding of high affnity phosphopetides to stat3
-
McMurray JS, (2007) Structural basis for the binding of high affnity phosphopetides to stat3. Biopolymers 90: 69-79.
-
(2007)
Biopolymers
, vol.90
, pp. 69-79
-
-
McMurray, J.S.1
-
70
-
-
0033954256
-
The Protein Data Bank
-
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, et al. (2000) The Protein Data Bank. Nucleic Acids Research 28: 235-242.
-
(2000)
Nucleic Acids Research
, vol.28
, pp. 235-242
-
-
Berman, H.M.1
Westbrook, J.2
Feng, Z.3
Gilliland, G.4
Bhat, T.N.5
-
71
-
-
84871218921
-
-
Maestro website, Available, Accessed 2012 Nov 11
-
Maestro website. Available: http://www.schrodinger.com/products/14/12/. Accessed 2012 Nov 11.
-
-
-
-
72
-
-
78049265751
-
-
San Francisco, CA: University of California
-
Case DA, Darden TA, Cheatham TE III, Simmerling C, Wang J, et al. (2010) Amber 11. San Francisco, CA: University of California.
-
(2010)
Amber 11
-
-
Case, D.A.1
Darden, T.A.2
Cheatham III, T.E.3
Simmerling, C.4
Wang, J.5
-
73
-
-
2942532422
-
Development and testing of a general amber force field
-
Wang J, Wolf RM, Caldwell JW, Kollman PA, Case DA, (2004) Development and testing of a general amber force field. Journal of Computational Chemistry 25: 1157-1174.
-
(2004)
Journal of Computational Chemistry
, vol.25
, pp. 1157-1174
-
-
Wang, J.1
Wolf, R.M.2
Caldwell, J.W.3
Kollman, P.A.4
Case, D.A.5
-
74
-
-
84871194043
-
-
AmberTools website. Available, Accessed 2012 Nov 11
-
AmberTools website. Available: http://ambermd.org/. Accessed 2012 Nov 11.
-
-
-
-
75
-
-
33750587438
-
Molecular dynamics with coupling to an external bath
-
Berendsen HJC, Postma JPM, van Gunsteren WF, DiNola A, Haak JR, (1984) Molecular dynamics with coupling to an external bath. The Journal of Chemical Physics 81: 3684-3690.
-
(1984)
The Journal of Chemical Physics
, vol.81
, pp. 3684-3690
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
van Gunsteren, W.F.3
DiNola, A.4
Haak, J.R.5
-
76
-
-
33846823909
-
Particle mesh Ewald: An Nlog(N) method for Ewald sums in large systems
-
Darden T, York D, Pedersen L, (1993) Particle mesh Ewald: An Nlog(N) method for Ewald sums in large systems. The Journal of Chemical Physics 98: 10089-10092.
-
(1993)
The Journal of Chemical Physics
, vol.98
, pp. 10089-10092
-
-
Darden, T.1
York, D.2
Pedersen, L.3
-
77
-
-
20444422149
-
The PDBbind database: methodologies and updates
-
Wang R, Fang X, Lu Y, Yang CY, Wang S, (2005) The PDBbind database: methodologies and updates. Journal of Medicinal Chemistry 48: 4111-4119.
-
(2005)
Journal of Medicinal Chemistry
, vol.48
, pp. 4111-4119
-
-
Wang, R.1
Fang, X.2
Lu, Y.3
Yang, C.Y.4
Wang, S.5
-
78
-
-
0034521981
-
Calculating structures and free energies of complex molecules: Combining molecular mechanics and continuum models
-
Kollman PA, Massova I, Reyes C, Kuhn B, Huo S, et al. (2000) Calculating structures and free energies of complex molecules: Combining molecular mechanics and continuum models. Accounts of Chemical Research 33: 889-897.
-
(2000)
Accounts of Chemical Research
, vol.33
, pp. 889-897
-
-
Kollman, P.A.1
Massova, I.2
Reyes, C.3
Kuhn, B.4
Huo, S.5
-
80
-
-
0024588901
-
Structural origins of high-affinity biotin binding to streptavidin
-
Weber P, Ohlendorf D, Wendoloski J, Salemme F, (1989) Structural origins of high-affinity biotin binding to streptavidin. Science 243: 85-88.
-
(1989)
Science
, vol.243
, pp. 85-88
-
-
Weber, P.1
Ohlendorf, D.2
Wendoloski, J.3
Salemme, F.4
-
81
-
-
0027510004
-
Further development of hydrogen bond functions for use in determining energetically favorable binding sites on molecules of known structure. 2. ligand probe groups with the ability to form more than two hydrogen bonds
-
Wade RC, Goodford PJ, (1993) Further development of hydrogen bond functions for use in determining energetically favorable binding sites on molecules of known structure. 2. ligand probe groups with the ability to form more than two hydrogen bonds. Journal of Medicinal Chemistry 36: 148-156.
-
(1993)
Journal of Medicinal Chemistry
, vol.36
, pp. 148-156
-
-
Wade, R.C.1
Goodford, P.J.2
-
82
-
-
0036893503
-
Kinase inhibitors and the case for CH..O hydrogen bonds in protein-ligand binding
-
Pierce AC, Sandretto KL, Bemis GW, (2002) Kinase inhibitors and the case for CH..O hydrogen bonds in protein-ligand binding. Proteins: Structure, Function, and Bioinformatics 49: 567-576.
-
(2002)
Proteins: Structure, Function, and Bioinformatics
, vol.49
, pp. 567-576
-
-
Pierce, A.C.1
Sandretto, K.L.2
Bemis, G.W.3
-
83
-
-
33847366247
-
Strong and weak hydrogen bonds in the protein-ligand interface
-
Panigrahi SK, Desiraju GR, (2007) Strong and weak hydrogen bonds in the protein-ligand interface. Proteins: Structure, Function, and Bioinformatics 67: 128-141.
-
(2007)
Proteins: Structure, Function, and Bioinformatics
, vol.67
, pp. 128-141
-
-
Panigrahi, S.K.1
Desiraju, G.R.2
-
84
-
-
4444221565
-
UCSF chimera-a visualization system for exploratory research and analysis
-
Pettersen EF, Goddard TD, Huang CC, Couch GS, Greenblatt DM, et al. (2004) UCSF chimera-a visualization system for exploratory research and analysis. Journal of Computational Chemistry 25: 1605-1612.
-
(2004)
Journal of Computational Chemistry
, vol.25
, pp. 1605-1612
-
-
Pettersen, E.F.1
Goddard, T.D.2
Huang, C.C.3
Couch, G.S.4
Greenblatt, D.M.5
-
85
-
-
0015861774
-
Relationship between the inhibition constant (Ki) and the concentration of inhibitor which causes 50 per cent inhibition (IC50) of an enzymatic reaction
-
Cheng Y, Prusoff WH, (1973) Relationship between the inhibition constant (Ki) and the concentration of inhibitor which causes 50 per cent inhibition (IC50) of an enzymatic reaction. Biochemical Pharmacology 22: 3099-3108.
-
(1973)
Biochemical Pharmacology
, vol.22
, pp. 3099-3108
-
-
Cheng, Y.1
Prusoff, W.H.2
-
86
-
-
2942579547
-
A high-throughput uorescence polarization assay for signal transducer and activator of transcription 3
-
Schust J, Berg T, (2004) A high-throughput uorescence polarization assay for signal transducer and activator of transcription 3. Analytical Biochemistry 330: 114-118.
-
(2004)
Analytical Biochemistry
, vol.330
, pp. 114-118
-
-
Schust, J.1
Berg, T.2
-
87
-
-
20144376462
-
Structural bases of unphosphorylated stat1 association and receptor binding
-
Mao X, Ren Z, Parker GN, Sondermann H, Pastorello MA, et al. (2005) Structural bases of unphosphorylated stat1 association and receptor binding. Molecular Cell 17: 761-771.
-
(2005)
Molecular Cell
, vol.17
, pp. 761-771
-
-
Mao, X.1
Ren, Z.2
Parker, G.N.3
Sondermann, H.4
Pastorello, M.A.5
|