-
1
-
-
0043069489
-
Drug research: myths, hype, and reality
-
H. Kubinyi Drug research: myths, hype, and reality Nat Rev Drug Discov 2 2003 665 668 This is an excellent article that discusses some of the misperceptions that exist around drug discovery, particularly the current 'screen for drug' paradigm.
-
(2003)
Nat Rev Drug Discov
, vol.2
, pp. 665-668
-
-
Kubinyi, H.1
-
4
-
-
2342589483
-
New lead generation strategies for protein-kinase inhibitors-fragment based screening approaches
-
A. Gill New lead generation strategies for protein-kinase inhibitors-fragment based screening approaches Mini Rev Med Chem 4 2004 301 311
-
(2004)
Mini Rev Med Chem
, vol.4
, pp. 301-311
-
-
Gill, A.1
-
5
-
-
1242271305
-
Molecular recognition: the fragment approach in lead generation
-
D. Fattori Molecular recognition: the fragment approach in lead generation Drug Discov Today 9 2004 229 238
-
(2004)
Drug Discov Today
, vol.9
, pp. 229-238
-
-
Fattori, D.1
-
6
-
-
0035324944
-
Molecular complexity and its impact on the probability of finding leads for drug discovery
-
M.M. Hann, A.R. Leach, and G. Harper Molecular complexity and its impact on the probability of finding leads for drug discovery J Chem Inf Comput Sci 41 2001 856 864
-
(2001)
J Chem Inf Comput Sci
, vol.41
, pp. 856-864
-
-
Hann, M.M.1
Leach, A.R.2
Harper, G.3
-
7
-
-
0347361638
-
Characteristic physical properties and structural fragments of marketed oral drugs
-
M. Vieth, M.G. Siegel, R.E. Higgs, I.A. Watson, D.H. Robertson, K.A. Savin, G.L. Durst, and P.A. Hipskind Characteristic physical properties and structural fragments of marketed oral drugs J Med Chem 47 2004 224 232 This paper discusses the physical properties of oral drugs. Orally available molecules tend to be lighter and have fewer H-bond donors, acceptors, and rotatable bonds than non-orally bioavailable drugs.
-
(2004)
J Med Chem
, vol.47
, pp. 224-232
-
-
Vieth, M.1
Siegel, M.G.2
Higgs, R.E.3
Watson, I.A.4
Robertson, D.H.5
Savin, K.A.6
Durst, G.L.7
Hipskind, P.A.8
-
8
-
-
0035289779
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
C.A. Lipinski, F. Lombardo, B. Dominy, and P.J. Feeney Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings Adv Drug Deliv Rev 46 2001 3 26
-
(2001)
Adv Drug Deliv Rev
, vol.46
, pp. 3-26
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.3
Feeney, P.J.4
-
9
-
-
0034461768
-
Drug-like properties and the causes of poor solubility and poor permeability
-
C.A. Lipinski Drug-like properties and the causes of poor solubility and poor permeability J Pharmacol Toxicol Methods 44 2000 235 249
-
(2000)
J Pharmacol Toxicol Methods
, vol.44
, pp. 235-249
-
-
Lipinski, C.A.1
-
10
-
-
0041342061
-
Identification of "latent hits" in compound screening collections
-
J. Mestres, and G.H. Veeneman Identification of "latent hits" in compound screening collections J Med Chem 46 2003 3441 3444
-
(2003)
J Med Chem
, vol.46
, pp. 3441-3444
-
-
Mestres, J.1
Veeneman, G.H.2
-
11
-
-
1942453243
-
Ligand efficiency: a useful metric for lead selection
-
A.L. Hopkins, C.R. Groom, and A. Alex Ligand efficiency: a useful metric for lead selection Drug Discov Today 9 2004 430 431 This paper presents a simple way to evaluate compounds as they move along the discovery pathway so that the optimal binding molecules can be easily discerned.
-
(2004)
Drug Discov Today
, vol.9
, pp. 430-431
-
-
Hopkins, A.L.1
Groom, C.R.2
Alex, A.3
-
12
-
-
0021745755
-
Functional group contributions to drug-receptor interactions
-
P.R. Andrews, D.J. Craik, and J.L. Martin Functional group contributions to drug-receptor interactions J Med Chem 27 1984 1648 1657
-
(1984)
J Med Chem
, vol.27
, pp. 1648-1657
-
-
Andrews, P.R.1
Craik, D.J.2
Martin, J.L.3
-
13
-
-
20844437061
-
A family of phosphodiesterase inhibitors discovered by cocrystallography and scaffold-based drug design
-
G.L. Card, L. Blasdel, B.P. England, C. Zhang, Y. Suzuki, S. Gillette, D. Fong, P.N. Ibrahim, D.R. Artis, and G. Bollag A family of phosphodiesterase inhibitors discovered by cocrystallography and scaffold-based drug design Nat Biotechnol 23 2005 201 207
-
(2005)
Nat Biotechnol
, vol.23
, pp. 201-207
-
-
Card, G.L.1
Blasdel, L.2
England, B.P.3
Zhang, C.4
Suzuki, Y.5
Gillette, S.6
Fong, D.7
Ibrahim, P.N.8
Artis, D.R.9
Bollag, G.10
-
14
-
-
0011776731
-
A strategy for high-throughput assay development using leads derived from nuclear magnetic resonance-based screening
-
P.J. Hajduk, S.F. Betz, J. Mack, X. Ruan, D.L. Towne, C.G. Lerner, B.A. Beutel, and S.W. Fesik A strategy for high-throughput assay development using leads derived from nuclear magnetic resonance-based screening J Biomol Screen 7 2002 429 432
-
(2002)
J Biomol Screen
, vol.7
, pp. 429-432
-
-
Hajduk, P.J.1
Betz, S.F.2
Mack, J.3
Ruan, X.4
Towne, D.L.5
Lerner, C.G.6
Beutel, B.A.7
Fesik, S.W.8
-
15
-
-
4444262413
-
A minimalist approach to fragment-based ligand design using common rings and linkers: application to kinase inhibitors
-
A.M. Aronov, and G.W. Bemis A minimalist approach to fragment-based ligand design using common rings and linkers: application to kinase inhibitors Proteins 57 2004 36 50
-
(2004)
Proteins
, vol.57
, pp. 36-50
-
-
Aronov, A.M.1
Bemis, G.W.2
-
16
-
-
10044246303
-
Design and characterization of libraries of molecular fragments for use in NMR screening against protein targets
-
N. Baurin, F. Aboul-Ela, X. Barril, B. Davis, M. Drysdale, B. Dymock, H. Finch, C. Fromont, C. Richardson, and H. Simmonite Design and characterization of libraries of molecular fragments for use in NMR screening against protein targets J Chem Inform Comput Sci 44 2004 2157 2166 This paper describes the complete rationale and construction of a fragment library to be used for NMR-based fragment screening. This rationale applies to all fragment libraries.
-
(2004)
J Chem Inform Comput Sci
, vol.44
, pp. 2157-2166
-
-
Baurin, N.1
Aboul-Ela, F.2
Barril, X.3
Davis, B.4
Drysdale, M.5
Dymock, B.6
Finch, H.7
Fromont, C.8
Richardson, C.9
Simmonite, H.10
-
17
-
-
0037256105
-
1D NMR methods in ligand-receptor interactions
-
E.R. Zartler, J. Yan, H. Mo, A.D. Kline, and M.J. Shapiro 1D NMR methods in ligand-receptor interactions Curr Top Med Chem 3 2003 25 37
-
(2003)
Curr Top Med Chem
, vol.3
, pp. 25-37
-
-
Zartler, E.R.1
Yan, J.2
Mo, H.3
Kline, A.D.4
Shapiro, M.J.5
-
18
-
-
33044485946
-
Protein NMR-based screening for drug discovery
-
in press.
-
Zartler ER, Shapiro MJ: Protein NMR-based screening for drug discovery. Curr Pharm Des 2005, in press.
-
(2005)
Curr Pharm Des
-
-
Zartler, E.R.1
Shapiro, M.J.2
-
20
-
-
10744222300
-
RAMPED-UP NMR: multiplexed NMR-based screening for drug discovery
-
E.R. Zartler, J. Hanson, B.E. Jones, A.D. Kline, G. Martin, H. Mo, M.J. Shapiro, R. Wang, H. Wu, and J. Yan RAMPED-UP NMR: multiplexed NMR-based screening for drug discovery J Am Chem Soc 125 2003 10941 10946 This paper describes for the first time in any format the screening of multiple proteins simultaneously.
-
(2003)
J Am Chem Soc
, vol.125
, pp. 10941-10946
-
-
Zartler, E.R.1
Hanson, J.2
Jones, B.E.3
Kline, A.D.4
Martin, G.5
Mo, H.6
Shapiro, M.J.7
Wang, R.8
Wu, H.9
Yan, J.10
-
21
-
-
0037139612
-
Site-selective screening by NMR spectroscopy with labeled amino acid pairs
-
J. Weigelt, M. van Dongen, J. Uppenberg, J. Schultz, and M. Wikstrom Site-selective screening by NMR spectroscopy with labeled amino acid pairs J Am Chem Soc 124 2002 2446 2447
-
(2002)
J Am Chem Soc
, vol.124
, pp. 2446-2447
-
-
Weigelt, J.1
Van Dongen, M.2
Uppenberg, J.3
Schultz, J.4
Wikstrom, M.5
-
22
-
-
10944256235
-
Competition STD NMR for the detection of high-affinity ligands and NMR-based screening
-
Y-S. Wang, D. Liu, and D.F. Wyss Competition STD NMR for the detection of high-affinity ligands and NMR-based screening Magn Reson Chem 42 2004 485 489
-
(2004)
Magn Reson Chem
, vol.42
, pp. 485-489
-
-
Wang, Y-S.1
Liu, D.2
Wyss, D.F.3
-
23
-
-
0033553844
-
Characterization of ligand binding by saturation transfer difference NMR spectroscopy
-
M. Mayer, and B. Meyer Characterization of ligand binding by saturation transfer difference NMR spectroscopy Angew Chem Int Ed Engl 38 1999 1784 1788
-
(1999)
Angew Chem Int Ed Engl
, vol.38
, pp. 1784-1788
-
-
Mayer, M.1
Meyer, B.2
-
24
-
-
1542366711
-
SOS-NMR: a saturation transfer NMR-based method for determining the structures of protein-ligand complexes
-
P.J. Hajduk, J.C. Mack, E.T. Olejniczak, C. Park, P.J. Dandliker, and B.A. Beutel SOS-NMR: a saturation transfer NMR-based method for determining the structures of protein-ligand complexes J Am Chem Soc 126 2004 2390 2398
-
(2004)
J Am Chem Soc
, vol.126
, pp. 2390-2398
-
-
Hajduk, P.J.1
Mack, J.C.2
Olejniczak, E.T.3
Park, C.4
Dandliker, P.J.5
Beutel, B.A.6
-
25
-
-
11844253252
-
ALARM NMR: a rapid and robust experimental method to detect reactive false positives in biochemical screens
-
J.R. Huth, R. Mendoza, E.T. Olejniczak, R.W. Johnson, D.A. Cothron, Y. Liu, C.G. Lerner, J. Chen, and P.J. Hajduk ALARM NMR: a rapid and robust experimental method to detect reactive false positives in biochemical screens J Am Chem Soc 127 2005 217 224
-
(2005)
J Am Chem Soc
, vol.127
, pp. 217-224
-
-
Huth, J.R.1
Mendoza, R.2
Olejniczak, E.T.3
Johnson, R.W.4
Cothron, D.A.5
Liu, Y.6
Lerner, C.G.7
Chen, J.8
Hajduk, P.J.9
-
26
-
-
14144250362
-
TINS, Target Immobilized NMR Screening: an efficient and sensitive method for ligand discovery
-
S. Vanwetswinkel, R.J. Heetebrij, J. van Duynhoven, J.G. Hollander, D.V. Filippov, P.J. Hajduk, and G. Siegal TINS, Target Immobilized NMR Screening: an efficient and sensitive method for ligand discovery Chem Biol 12 2005 207 216
-
(2005)
Chem Biol
, vol.12
, pp. 207-216
-
-
Vanwetswinkel, S.1
Heetebrij, R.J.2
Van Duynhoven, J.3
Hollander, J.G.4
Filippov, D.V.5
Hajduk, P.J.6
Siegal, G.7
-
27
-
-
2342652311
-
Non-peptidic small-molecule inhibitors of the single-chain hepatitis C virus NS3 protease/NS4A cofactor complex discovered by structure-based NMR screening
-
D.F. Wyss, A. Arasappan, Senior Mm, Y.-S. Wang, B.M. Beyer, F.G. Njoroge, and M.A. McCoy Non-peptidic small-molecule inhibitors of the single-chain hepatitis C virus NS3 protease/NS4A cofactor complex discovered by structure-based NMR screening J Med Chem 47 2004 2486 2498
-
(2004)
J Med Chem
, vol.47
, pp. 2486-2498
-
-
Wyss, D.F.1
Arasappan, A.2
Senior Mm3
Wang, Y.-S.4
Beyer, B.M.5
Njoroge, F.G.6
McCoy, M.A.7
-
28
-
-
11144301780
-
Discovery of a novel class of reversible non-peptide caspase inhibitors via a structure-based approach
-
R. Fattorusso, D. Jung, K.J. Crowell, M. Forino, and M. Pellecchia Discovery of a novel class of reversible non-peptide caspase inhibitors via a structure-based approach J Med Chem 48 2005 1649 1656
-
(2005)
J Med Chem
, vol.48
, pp. 1649-1656
-
-
Fattorusso, R.1
Jung, D.2
Crowell, K.J.3
Forino, M.4
Pellecchia, M.5
-
29
-
-
0035744198
-
19F relaxation measurements for the study of fluorinated ligand-receptor interactions
-
19F relaxation measurements for the study of fluorinated ligand-receptor interactions J Magn Reson 153 2001 32 47
-
(2001)
J Magn Reson
, vol.153
, pp. 32-47
-
-
Peng, J.W.1
-
30
-
-
0037137618
-
NMR-based modification of matrix metalloproteinase inhibitors with improved bioavailability
-
P.J. Hajduk, S.B. Shuker, D.G. Nettesheim, R. Craig, D.J. Augeri, D. Betebenner, D.H. Albert, Y. Guo, R.P. Meadows, and L. Xu NMR-based modification of matrix metalloproteinase inhibitors with improved bioavailability J Med Chem 45 2002 5628 5639 An example of the Fragonomics approach used in lead optimization.
-
(2002)
J Med Chem
, vol.45
, pp. 5628-5639
-
-
Hajduk, P.J.1
Shuker, S.B.2
Nettesheim, D.G.3
Craig, R.4
Augeri, D.J.5
Betebenner, D.6
Albert, D.H.7
Guo, Y.8
Meadows, R.P.9
Xu, L.10
-
31
-
-
0348041598
-
Exploring the active site of human Xa protein by NMR screening of small molecule probes
-
L. Fielding, D. Fletcher, S. Rutherford, J. Kaur, and J. Mestres Exploring the active site of human Xa protein by NMR screening of small molecule probes Org Biomol Chem 1 2003 4235 4241
-
(2003)
Org Biomol Chem
, vol.1
, pp. 4235-4241
-
-
Fielding, L.1
Fletcher, D.2
Rutherford, S.3
Kaur, J.4
Mestres, J.5
-
32
-
-
12344318177
-
Fragment-based lead discovery using X-ray crystallography
-
M.J. Hartshorn, C.W. Murray, A. Cleasby, M. Frederickson, I.J. Tickle, and H. Jhoti Fragment-based lead discovery using X-ray crystallography J Med Chem 48 2005 403 413
-
(2005)
J Med Chem
, vol.48
, pp. 403-413
-
-
Hartshorn, M.J.1
Murray, C.W.2
Cleasby, A.3
Frederickson, M.4
Tickle, I.J.5
Jhoti, H.6
-
33
-
-
19944434344
-
Identification of novel p38α MAP kinase inhibitors using fragment-based lead generation
-
A. Gill, M. Frederickson, A. Cleasby, S.J. Woodhead, M.G. Carr, A.J. Woodhead, M.T. Walker, M. Congreve, L.A. Devine, and D. Tisi Identification of novel p38α MAP kinase inhibitors using fragment-based lead generation J Med Chem 48 2005 414 426
-
(2005)
J Med Chem
, vol.48
, pp. 414-426
-
-
Gill, A.1
Frederickson, M.2
Cleasby, A.3
Woodhead, S.J.4
Carr, M.G.5
Woodhead, A.J.6
Walker, M.T.7
Congreve, M.8
Devine, L.A.9
Tisi, D.10
-
34
-
-
12144288664
-
Discovery of potent inhibitors of dihydroneopterin aldolase using CrystaLEAD high-throughput X-ray crystallographic screening and structure-directed lead optimization
-
W.J. Sanders, V. Nienaber, C.G. Lerner, J.O. McCall, S.M. Merrick, S.J. Swanson, J.E. Harlan, V.S. Stoll, G.F. Stamper, and S.F. Betz Discovery of potent inhibitors of dihydroneopterin aldolase using CrystaLEAD high-throughput X-ray crystallographic screening and structure-directed lead optimization J Med Chem 47 2004 1709 1718
-
(2004)
J Med Chem
, vol.47
, pp. 1709-1718
-
-
Sanders, W.J.1
Nienaber, V.2
Lerner, C.G.3
McCall, J.O.4
Merrick, S.M.5
Swanson, S.J.6
Harlan, J.E.7
Stoll, V.S.8
Stamper, G.F.9
Betz, S.F.10
-
35
-
-
15944394229
-
High-throughput X-ray crystallography for drug discovery
-
T.L. Blundell, and S. Patel High-throughput X-ray crystallography for drug discovery Curr Opin Pharmacol 4 2004 490 496
-
(2004)
Curr Opin Pharmacol
, vol.4
, pp. 490-496
-
-
Blundell, T.L.1
Patel, S.2
-
36
-
-
0141680857
-
Fragment screening and assembly: a highly efficient approach to a selective and cell active protein tyrosine phosphatase 1B inhibitor
-
G. Liu, Z. Xin, Z. Pei, P.J. Hajduk, C. Abad-Zapatero, C.W. Hutchins, H. Zhao, T.H. Lubben, S.J. Ballaron, and D.L. Haasch Fragment screening and assembly: a highly efficient approach to a selective and cell active protein tyrosine phosphatase 1B inhibitor J Med Chem 46 2003 4232 4235
-
(2003)
J Med Chem
, vol.46
, pp. 4232-4235
-
-
Liu, G.1
Xin, Z.2
Pei, Z.3
Hajduk, P.J.4
Abad-Zapatero, C.5
Hutchins, C.W.6
Zhao, H.7
Lubben, T.H.8
Ballaron, S.J.9
Haasch, D.L.10
-
38
-
-
6044275971
-
Identification and specificity studies of small-molecule ligands for SH3 protein domains
-
S.R. Inglis, C. Stojkoski, K.M. Branson, J.F. Cawthray, D. Fritz, E. Wiadrowski, S.M. Pyke, and G.W. Booker Identification and specificity studies of small-molecule ligands for SH3 protein domains J Med Chem 47 2004 5405 5417
-
(2004)
J Med Chem
, vol.47
, pp. 5405-5417
-
-
Inglis, S.R.1
Stojkoski, C.2
Branson, K.M.3
Cawthray, J.F.4
Fritz, D.5
Wiadrowski, E.6
Pyke, S.M.7
Booker, G.W.8
-
39
-
-
12344328416
-
Rational approach to discover multipotent anti-Alzheimer drugs
-
M. Rosini, V. Andrisano, M. Bartolini, M.L. Bolognesi, P. Hrelia, A. Minarini, A. Tarozzi, and C. Melchiorre Rational approach to discover multipotent anti-Alzheimer drugs J Med Chem 48 2005 360 363
-
(2005)
J Med Chem
, vol.48
, pp. 360-363
-
-
Rosini, M.1
Andrisano, V.2
Bartolini, M.3
Bolognesi, M.L.4
Hrelia, P.5
Minarini, A.6
Tarozzi, A.7
Melchiorre, C.8
-
40
-
-
0037337035
-
In situ assembly of enzyme inhibitors using extended tethering
-
D.A. Erlanson, J.W. Lan, C. Wiesman, T.N. Luong, R.L. Simmons, W.L. DeLano, I.C. Choong, M.T. Burdett, W.M. Flanagan, and D. Lee In situ assembly of enzyme inhibitors using extended tethering Nat Biotechnol 21 2003 308 314
-
(2003)
Nat Biotechnol
, vol.21
, pp. 308-314
-
-
Erlanson, D.A.1
Lan, J.W.2
Wiesman, C.3
Luong, T.N.4
Simmons, R.L.5
DeLano, W.L.6
Choong, I.C.7
Burdett, M.T.8
Flanagan, W.M.9
Lee, D.10
-
41
-
-
0038010557
-
Discovery and characterization of cooperative ligand binding in the adaptive region of Interleukin-2
-
J. Hyde, A.C. Braisted, M. Randal, and M.R. Arkin Discovery and characterization of cooperative ligand binding in the adaptive region of Interleukin-2 Biochemistry 42 2003 6475 6483
-
(2003)
Biochemistry
, vol.42
, pp. 6475-6483
-
-
Hyde, J.1
Braisted, A.C.2
Randal, M.3
Arkin, M.R.4
|