-
1
-
-
21544474149
-
Structural biology and drug discovery
-
M. Congreve, and et al. Structural biology and drug discovery Drug Discov. Today 10 2005 895 907
-
(2005)
Drug Discov. Today
, vol.10
, pp. 895-907
-
-
Congreve, M.1
-
2
-
-
0141992812
-
Structure-guided applications in drug discovery
-
D.F. Wyss Structure-guided applications in drug discovery Drug Discov. Today 8 2003 924 926
-
(2003)
Drug Discov. Today
, vol.8
, pp. 924-926
-
-
Wyss, D.F.1
-
3
-
-
84860538154
-
Structural biology and drug discovery for protein-protein interactions
-
H. Jubb, and et al. Structural biology and drug discovery for protein-protein interactions Trends Pharmacol. Sci. 33 2012 241 248
-
(2012)
Trends Pharmacol. Sci.
, vol.33
, pp. 241-248
-
-
Jubb, H.1
-
4
-
-
78149501220
-
Structure-based drug discovery and protein targets in the CNS
-
R.E. Hubbard Structure-based drug discovery and protein targets in the CNS Neuropharmacology 60 2011 7 23
-
(2011)
Neuropharmacology
, vol.60
, pp. 7-23
-
-
Hubbard, R.E.1
-
5
-
-
84860524795
-
Structural approaches to obtain kinase selectivity
-
R.A. Norman, and et al. Structural approaches to obtain kinase selectivity Trends Pharmacol. Sci. 33 2012 273 278
-
(2012)
Trends Pharmacol. Sci.
, vol.33
, pp. 273-278
-
-
Norman, R.A.1
-
6
-
-
84860511479
-
Experiences in fragment-based drug discovery
-
C.W. Murray, and et al. Experiences in fragment-based drug discovery Trends Pharmacol. Sci. 33 2012 224 232
-
(2012)
Trends Pharmacol. Sci.
, vol.33
, pp. 224-232
-
-
Murray, C.W.1
-
7
-
-
84897026211
-
Structure-based and fragment-based GPCR drug discovery
-
S.P. Andrews, and et al. Structure-based and fragment-based GPCR drug discovery ChemMedChem 9 2014 256 275
-
(2014)
ChemMedChem
, vol.9
, pp. 256-275
-
-
Andrews, S.P.1
-
8
-
-
84874414338
-
Fragment-based lead discovery grows up
-
M. Baker Fragment-based lead discovery grows up Nat. Rev. Drug Discov. 12 2013 5
-
(2013)
Nat. Rev. Drug Discov.
, vol.12
, pp. 5
-
-
Baker, M.1
-
9
-
-
36348998688
-
Fragment based drug discovery using fluorescence correlation: Spectroscopy techniques: Challenges and solutions
-
T. Hesterkamp, and et al. Fragment based drug discovery using fluorescence correlation: spectroscopy techniques: challenges and solutions Curr. Top. Med. Chem. 7 2007 1582 1591
-
(2007)
Curr. Top. Med. Chem.
, vol.7
, pp. 1582-1591
-
-
Hesterkamp, T.1
-
10
-
-
20844437061
-
A family of phosphodiesterase inhibitors discovered by cocrystallography and scaffold-based drug design
-
G.L. Card, and et al. 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
-
11
-
-
0033773899
-
Discovering novel ligands for macromolecules using X-ray crystallographic screening
-
V.L. Nienaber, and et al. Discovering novel ligands for macromolecules using X-ray crystallographic screening Nat. Biotechnol. 18 2000 1105 1108
-
(2000)
Nat. Biotechnol.
, vol.18
, pp. 1105-1108
-
-
Nienaber, V.L.1
-
12
-
-
84858140219
-
Fragment screening using X-ray crystallography
-
T.G. Davies, and I.J. Tickle Fragment screening using X-ray crystallography Top. Curr. Chem. 317 2012 33 59
-
(2012)
Top. Curr. Chem.
, vol.317
, pp. 33-59
-
-
Davies, T.G.1
Tickle, I.J.2
-
13
-
-
70350422335
-
NMR methods in fragment screening: Theory and a comparison with other biophysical techniques
-
C. Dalvit NMR methods in fragment screening: theory and a comparison with other biophysical techniques Drug Discov. Today 14 2009 1051 1057
-
(2009)
Drug Discov. Today
, vol.14
, pp. 1051-1057
-
-
Dalvit, C.1
-
14
-
-
84928144827
-
Large scale meta-analysis of fragment-based screening campaigns: Privileged fragments and complementary technologies
-
pii:1087057114565080
-
P.S. Kutchukian, and et al. Large scale meta-analysis of fragment-based screening campaigns: privileged fragments and complementary technologies J. Biomol. Screen. 2014 pii:1087057114565080
-
(2014)
J. Biomol. Screen.
-
-
Kutchukian, P.S.1
-
15
-
-
0029836953
-
Discovering high-affinity ligands for proteins: SAR by NMR
-
S.B. Shuker, and et al. Discovering high-affinity ligands for proteins: SAR by NMR Science 274 1996 1531 1534
-
(1996)
Science
, vol.274
, pp. 1531-1534
-
-
Shuker, S.B.1
-
16
-
-
67649494337
-
Transforming fragments into candidates: Small becomes big in medicinal chemistry
-
G.E. de Kloe, and et al. Transforming fragments into candidates: small becomes big in medicinal chemistry Drug Discov. Today 14 2009 630 646
-
(2009)
Drug Discov. Today
, vol.14
, pp. 630-646
-
-
De Kloe, G.E.1
-
17
-
-
67649341990
-
From fragment to clinical candidate - A historical perspective
-
G. Chessari, and A.J. Woodhead From fragment to clinical candidate - a historical perspective Drug Discov. Today 14 2009 668 675
-
(2009)
Drug Discov. Today
, vol.14
, pp. 668-675
-
-
Chessari, G.1
Woodhead, A.J.2
-
18
-
-
78650722321
-
Fragments: Past, present and future
-
M. Whittaker, and et al. Fragments: past, present and future Drug Discov. Today: Technol. 7 2010 e163 e171
-
(2010)
Drug Discov. Today: Technol.
, vol.7
, pp. e163-e171
-
-
Whittaker, M.1
-
19
-
-
77955982439
-
Structural biology in fragment-based drug design
-
C.W. Murray, and T.L. Blundell Structural biology in fragment-based drug design Curr. Opin. Struct. Biol. 20 2010 497 507
-
(2010)
Curr. Opin. Struct. Biol.
, vol.20
, pp. 497-507
-
-
Murray, C.W.1
Blundell, T.L.2
-
20
-
-
84901317146
-
Knowledge-based fragment binding prediction
-
G.W. Tang, and R.B. Altman Knowledge-based fragment binding prediction PLoS Comput. Biol. 2014 10.1371/journal.pcbi.1003589
-
(2014)
PLoS Comput. Biol.
-
-
Tang, G.W.1
Altman, R.B.2
-
21
-
-
33749245117
-
Prediction of protein-ligand interactions. Docking and scoring: Successes and gaps
-
A.R. Leach, and et al. Prediction of protein-ligand interactions. Docking and scoring: successes and gaps J. Med. Chem. 49 2006 5851 5855
-
(2006)
J. Med. Chem.
, vol.49
, pp. 5851-5855
-
-
Leach, A.R.1
-
22
-
-
33846933784
-
Optimizing fragment and scaffold docking by use of molecular interaction fingerprints
-
G. Marcou, and D. Rognan Optimizing fragment and scaffold docking by use of molecular interaction fingerprints J. Chem. Inf. Model. 47 2007 195 207
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 195-207
-
-
Marcou, G.1
Rognan, D.2
-
24
-
-
84907033607
-
Microseed matrix screening for optimization in protein crystallization: What have we learned?
-
A. D'Arcy, and et al. Microseed matrix screening for optimization in protein crystallization: what have we learned? Acta Crystallogr. F: Struct. Biol. Commun. 70 2014 1117 1126
-
(2014)
Acta Crystallogr. F: Struct. Biol. Commun.
, vol.70
, pp. 1117-1126
-
-
D'Arcy, A.1
-
25
-
-
84891603937
-
Stabilized epoxygenated fatty acids regulate inflammation, pain, angiogenesis and cancer
-
G. Zhang, and et al. Stabilized epoxygenated fatty acids regulate inflammation, pain, angiogenesis and cancer Prog. Lipid Res. 53 2014 108 123
-
(2014)
Prog. Lipid Res.
, vol.53
, pp. 108-123
-
-
Zhang, G.1
-
26
-
-
84858032383
-
Discovery of inhibitors of soluble epoxide hydrolase: A target with multiple potential therapeutic indications
-
H.C. Shen, and B.D. Hammock Discovery of inhibitors of soluble epoxide hydrolase: a target with multiple potential therapeutic indications J. Med. Chem. 55 2012 1789
-
(2012)
J. Med. Chem.
, vol.55
, pp. 1789
-
-
Shen, H.C.1
Hammock, B.D.2
-
27
-
-
79952370896
-
Key factors for successful generation of protein-fragment structures requirement on protein, crystals, and technology
-
J. Bottcher, and et al. Key factors for successful generation of protein-fragment structures requirement on protein, crystals, and technology Methods Enzymol. 493 2011 61 89
-
(2011)
Methods Enzymol.
, vol.493
, pp. 61-89
-
-
Bottcher, J.1
-
28
-
-
77952022366
-
Application of protein engineering to enhance crystallizability and improve crystal properties
-
Z.S. Derewenda Application of protein engineering to enhance crystallizability and improve crystal properties Acta Crystallogr. D: Biol. Crystallogr. 66 2010 604 615
-
(2010)
Acta Crystallogr. D: Biol. Crystallogr.
, vol.66
, pp. 604-615
-
-
Derewenda, Z.S.1
-
29
-
-
84879177985
-
New concepts and AIDS to facilitate crystallization
-
M.A. Bukowska, and M.G. Grutter New concepts and aids to facilitate crystallization Curr. Opin. Struct. Biol. 23 2013 409 416
-
(2013)
Curr. Opin. Struct. Biol.
, vol.23
, pp. 409-416
-
-
Bukowska, M.A.1
Grutter, M.G.2
-
30
-
-
84893279971
-
Identification of orally bioavailable small-molecule inhibitors of hematopoietic prostaglandin D2 synthase using X-ray fragment based drug discovery
-
G. Saxty, and et al. Identification of orally bioavailable small-molecule inhibitors of hematopoietic prostaglandin D2 synthase using X-ray fragment based drug discovery Med. Chem. Commun. 5 2014 134 141
-
(2014)
Med. Chem. Commun.
, vol.5
, pp. 134-141
-
-
Saxty, G.1
-
31
-
-
84920811206
-
Discovery of selective and orally bioavailable protein kinase Ctheta (PKCtheta) inhibitors from a fragment hit
-
D.M. George, and et al. Discovery of selective and orally bioavailable protein kinase Ctheta (PKCtheta) inhibitors from a fragment hit J. Med. Chem. 1 2015 222 236
-
(2015)
J. Med. Chem.
, vol.1
, pp. 222-236
-
-
George, D.M.1
-
32
-
-
1942438591
-
Structure of human epoxide hydrolase reveals mechanistic inferences on bifunctional catalysis in epoxide and phosphate ester hydrolysis
-
G.A. Gomez, and et al. Structure of human epoxide hydrolase reveals mechanistic inferences on bifunctional catalysis in epoxide and phosphate ester hydrolysis Biochemistry 43 2004 4716 4723
-
(2004)
Biochemistry
, vol.43
, pp. 4716-4723
-
-
Gomez, G.A.1
-
33
-
-
84859790465
-
Design and synthesis of novel lactate dehydrogenase A inhibitors by fragment-based lead generation
-
R.A. Ward, and et al. Design and synthesis of novel lactate dehydrogenase A inhibitors by fragment-based lead generation J. Med. Chem. 55 2012 3285 3306
-
(2012)
J. Med. Chem.
, vol.55
, pp. 3285-3306
-
-
Ward, R.A.1
-
34
-
-
84896268369
-
Integrated strategies for identifying leads that target the NS3 helicase of the hepatitis C virus
-
S.R. LaPlante, and et al. Integrated strategies for identifying leads that target the NS3 helicase of the hepatitis C virus J. Med. Chem. 57 2014 2074 2090
-
(2014)
J. Med. Chem.
, vol.57
, pp. 2074-2090
-
-
LaPlante, S.R.1
-
35
-
-
84876221270
-
Detecting allosteric sites of HIV-1 reverse transcriptase by X-ray crystallographic fragment screening
-
J.D. Bauman, and et al. Detecting allosteric sites of HIV-1 reverse transcriptase by X-ray crystallographic fragment screening J. Med. Chem. 56 2013 2738 2746
-
(2013)
J. Med. Chem.
, vol.56
, pp. 2738-2746
-
-
Bauman, J.D.1
-
36
-
-
84887948387
-
Fragment-based identification of a locus in the Sec7 domain of Arno for the design of protein-protein interaction inhibitors
-
J. Rouhana, and et al. Fragment-based identification of a locus in the Sec7 domain of Arno for the design of protein-protein interaction inhibitors J. Med. Chem. 56 2013 8497 8511
-
(2013)
J. Med. Chem.
, vol.56
, pp. 8497-8511
-
-
Rouhana, J.1
-
37
-
-
76049105922
-
Fragment-based screen against HIV protease
-
A.L. Perryman, and et al. Fragment-based screen against HIV protease Chem. Biol. Drug Des. 75 2010 257 268
-
(2010)
Chem. Biol. Drug Des.
, vol.75
, pp. 257-268
-
-
Perryman, A.L.1
-
38
-
-
84873908263
-
Fragment growing and linking lead to novel nanomolar lactate dehydrogenase inhibitors
-
A. Kohlmann, and et al. Fragment growing and linking lead to novel nanomolar lactate dehydrogenase inhibitors J. Med. Chem. 56 2013 1023 1040
-
(2013)
J. Med. Chem.
, vol.56
, pp. 1023-1040
-
-
Kohlmann, A.1
-
39
-
-
84881423067
-
Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery
-
H.L. Silvestre, and et al. Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery Proc. Natl. Acad. Sci. U. S. A. 110 2013 12984 12989
-
(2013)
Proc. Natl. Acad. Sci. U. S. A.
, vol.110
, pp. 12984-12989
-
-
Silvestre, H.L.1
-
40
-
-
84894266263
-
A structure-guided fragment-based approach for the discovery of allosteric inhibitors targeting the lipophilic binding site of transcription factor EthR
-
S. Surade, and et al. A structure-guided fragment-based approach for the discovery of allosteric inhibitors targeting the lipophilic binding site of transcription factor EthR Biochem. J. 458 2014 387 394
-
(2014)
Biochem. J.
, vol.458
, pp. 387-394
-
-
Surade, S.1
-
41
-
-
33747827255
-
NMR-based quality control approach for the identification of false positives and false negatives in high throughput screening
-
C. Dalvit, and et al. NMR-based quality control approach for the identification of false positives and false negatives in high throughput screening Curr. Drug Discov. Technol. 3 2006 115 124
-
(2006)
Curr. Drug Discov. Technol.
, vol.3
, pp. 115-124
-
-
Dalvit, C.1
-
42
-
-
70349124638
-
Design and NMR-based screening of LEF, a library of chemical fragments with different local environment of fluorine
-
A. Vulpetti, and et al. Design and NMR-based screening of LEF, a library of chemical fragments with different local environment of fluorine J. Am. Chem. Soc. 131 2009 12949 12959
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 12949-12959
-
-
Vulpetti, A.1
-
43
-
-
84858958880
-
Fragment-based screening for inhibitors of PDE4A using enthalpy arrays and X-ray crystallography
-
M.I. Recht, and et al. Fragment-based screening for inhibitors of PDE4A using enthalpy arrays and X-ray crystallography J. Biomol. Screen. 17 2012 469 480
-
(2012)
J. Biomol. Screen.
, vol.17
, pp. 469-480
-
-
Recht, M.I.1
-
44
-
-
33846419564
-
The use of biophysical methods increases success in obtaining liganded crystal structures
-
C.W. Chung The use of biophysical methods increases success in obtaining liganded crystal structures Acta Crystallogr. D: Biol. Crystallogr. 63 2007 62 71
-
(2007)
Acta Crystallogr. D: Biol. Crystallogr.
, vol.63
, pp. 62-71
-
-
Chung, C.W.1
-
45
-
-
33744478144
-
Crystallization to obtain protein-ligand complexes for structure-aided drug design
-
D.E. Danley Crystallization to obtain protein-ligand complexes for structure-aided drug design Acta Crystallogr. D: Biol. Crystallogr. 62 2006 569 575
-
(2006)
Acta Crystallogr. D: Biol. Crystallogr.
, vol.62
, pp. 569-575
-
-
Danley, D.E.1
-
46
-
-
0001083794
-
A gentle vapor-diffusion technique for cross-linking of protein crystals for cryocrystallography
-
C.J. Lusty A gentle vapor-diffusion technique for cross-linking of protein crystals for cryocrystallography J. Appl. Crystallogr. 32 1999 106 112
-
(1999)
J. Appl. Crystallogr.
, vol.32
, pp. 106-112
-
-
Lusty, C.J.1
-
48
-
-
44949211332
-
Fragment-based activity space: Smaller is better
-
T. Hesterkamp, and M. Whittaker Fragment-based activity space: smaller is better Curr. Opin. Chem. Biol. 12 2008 260 268
-
(2008)
Curr. Opin. Chem. Biol.
, vol.12
, pp. 260-268
-
-
Hesterkamp, T.1
Whittaker, M.2
-
49
-
-
84896752267
-
Identification and optimization of PDE10A inhibitors using fragment-based screening by nanocalorimetry and X-ray crystallography
-
M.I. Recht, and et al. Identification and optimization of PDE10A inhibitors using fragment-based screening by nanocalorimetry and X-ray crystallography J. Biomol. Screen. 19 2014 497 507
-
(2014)
J. Biomol. Screen.
, vol.19
, pp. 497-507
-
-
Recht, M.I.1
-
50
-
-
84897972739
-
Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography
-
Y. Amano, and et al. Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography Bioorg. Med. Chem. 22 2014 2427 2434
-
(2014)
Bioorg. Med. Chem.
, vol.22
, pp. 2427-2434
-
-
Amano, Y.1
-
51
-
-
84883240307
-
Automated large-scale file preparation, docking, and scoring: Evaluation of ITScore and STScore using the 2012 Community Structure-Activity Resource benchmark
-
S.Z. Grinter, and et al. Automated large-scale file preparation, docking, and scoring: evaluation of ITScore and STScore using the 2012 Community Structure-Activity Resource benchmark J. Chem. Inf. Model. 53 2013 1905 1914
-
(2013)
J. Chem. Inf. Model.
, vol.53
, pp. 1905-1914
-
-
Grinter, S.Z.1
-
52
-
-
82355168413
-
SERAPhiC: A benchmark for in silico fragment-based drug design
-
A.D. Favia, and et al. SERAPhiC: a benchmark for in silico fragment-based drug design J. Chem. Inf. Model. 51 2011 2882 2896
-
(2011)
J. Chem. Inf. Model.
, vol.51
, pp. 2882-2896
-
-
Favia, A.D.1
-
53
-
-
84883227058
-
CSAR data set release 2012: Ligands, affinities, complexes, and docking decoys
-
J.B. Dunbar Jr., and et al. CSAR data set release 2012: ligands, affinities, complexes, and docking decoys J. Chem. Inf. Model. 53 2013 1842 1852
-
(2013)
J. Chem. Inf. Model.
, vol.53
, pp. 1842-1852
-
-
Dunbar, J.B.1
-
54
-
-
23044480075
-
Binding MOAD (mother of all databases)
-
L. Hu, and et al. Binding MOAD (mother of all databases) Proteins 60 2005 333 340
-
(2005)
Proteins
, vol.60
, pp. 333-340
-
-
Hu, L.1
-
55
-
-
84870308957
-
Essential considerations for using protein-ligand structures in drug discovery
-
G.L. Warren, and et al. Essential considerations for using protein-ligand structures in drug discovery Drug Discov. Today 17 2012 1270 1281
-
(2012)
Drug Discov. Today
, vol.17
, pp. 1270-1281
-
-
Warren, G.L.1
-
56
-
-
84890455263
-
Fragment-based discovery of 6-azaindazoles as inhibitors of bacterial DNA ligase
-
S. Howard, and et al. Fragment-based discovery of 6-azaindazoles as inhibitors of bacterial DNA ligase ACS Med. Chem. Lett. 4 2013 1208 1212
-
(2013)
ACS Med. Chem. Lett.
, vol.4
, pp. 1208-1212
-
-
Howard, S.1
-
57
-
-
84877716938
-
Biophysical fragment screening of the beta1-adrenergic receptor: Identification of high affinity arylpiperazine leads using structure-based drug design
-
J.A. Christopher, and et al. Biophysical fragment screening of the beta1-adrenergic receptor: identification of high affinity arylpiperazine leads using structure-based drug design J. Med. Chem. 56 2013 3446 3455
-
(2013)
J. Med. Chem.
, vol.56
, pp. 3446-3455
-
-
Christopher, J.A.1
-
58
-
-
84885457155
-
Different orientations of low-molecular-weight fragments in the binding pocket of a BRD4 bromodomain
-
G. Lolli, and R. Battistutta Different orientations of low-molecular-weight fragments in the binding pocket of a BRD4 bromodomain Acta Crystallogr. D: Biol. Crystallogr. 69 2013 2161 2164
-
(2013)
Acta Crystallogr. D: Biol. Crystallogr.
, vol.69
, pp. 2161-2164
-
-
Lolli, G.1
Battistutta, R.2
-
59
-
-
84862285006
-
Fragment-based discovery of 7-azabenzimidazoles as potent, highly selective, and orally active CDK4/6 inhibitors
-
Y.S. Cho, and et al. Fragment-based discovery of 7-azabenzimidazoles as potent, highly selective, and orally active CDK4/6 inhibitors ACS Med. Chem. Lett. 3 2012 445 449
-
(2012)
ACS Med. Chem. Lett.
, vol.3
, pp. 445-449
-
-
Cho, Y.S.1
-
60
-
-
84920713510
-
Fragment-based discovery of type i inhibitors of maternal embryonic leucine zipper kinase
-
C.N. Johnson, and et al. Fragment-based discovery of type I inhibitors of maternal embryonic leucine zipper kinase ACS Med. Chem. Lett. 1 2014 31 36
-
(2014)
ACS Med. Chem. Lett.
, vol.1
, pp. 31-36
-
-
Johnson, C.N.1
-
61
-
-
84892534600
-
Crystallographic fragment-based drug discovery: Use of a brominated fragment library targeting HIV protease
-
T. Tiefenbrunn, and et al. Crystallographic fragment-based drug discovery: use of a brominated fragment library targeting HIV protease Chem. Biol. Drug Des. 83 2014 141 148
-
(2014)
Chem. Biol. Drug Des.
, vol.83
, pp. 141-148
-
-
Tiefenbrunn, T.1
-
62
-
-
84885181482
-
Crystallographic fragment screening and structure-based optimization yields a new class of influenza endonuclease inhibitors
-
J.D. Bauman, and et al. Crystallographic fragment screening and structure-based optimization yields a new class of influenza endonuclease inhibitors ACS Chem. Biol. 8 2013 2501 2508
-
(2013)
ACS Chem. Biol.
, vol.8
, pp. 2501-2508
-
-
Bauman, J.D.1
-
63
-
-
84893307473
-
The role of ligand efficiency metrics in drug discovery
-
Hopkins, A.L. et al. (2014) The role of ligand efficiency metrics in drug discovery. Nat. Rev. Drug Discov. 13, 105-121
-
(2014)
Nat. Rev. Drug Discov.
, vol.13
, pp. 105-121
-
-
Hopkins, A.L.1
|