-
1
-
-
84892612846
-
Recent Progress in Understanding Activity Cliffs and Their Utility in Medicinal Chemistry
-
Stumpfe, D.; Hu, Y.; Dimova, D.; Bajorath, J. Recent Progress in Understanding Activity Cliffs and Their Utility in Medicinal Chemistry J. Med. Chem. 2013, 57, 18-28
-
(2013)
J. Med. Chem.
, vol.57
, pp. 18-28
-
-
Stumpfe, D.1
Hu, Y.2
Dimova, D.3
Bajorath, J.4
-
2
-
-
0032479179
-
Anatomy of hot spots in protein interfaces
-
Bogan, A. A.; Thorn, K. S. Anatomy of hot spots in protein interfaces J. Mol. Biol. 1998, 280, 1-9
-
(1998)
J. Mol. Biol.
, vol.280
, pp. 1-9
-
-
Bogan, A.A.1
Thorn, K.S.2
-
3
-
-
80052080825
-
From activity cliffs to target-specific scoring models and pharmacophore hypotheses
-
Seebeck, B.; Wagener, M.; Rarey, M. From activity cliffs to target-specific scoring models and pharmacophore hypotheses ChemMedChem 2011, 6, 1533
-
(2011)
ChemMedChem
, vol.6
, pp. 1533
-
-
Seebeck, B.1
Wagener, M.2
Rarey, M.3
-
4
-
-
0021871375
-
A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
-
Goodford, P. J. A computational procedure for determining energetically favorable binding sites on biologically important macromolecules J. Med. Chem. 1985, 28, 849-857
-
(1985)
J. Med. Chem.
, vol.28
, pp. 849-857
-
-
Goodford, P.J.1
-
5
-
-
34547582297
-
Ligand design by a combinatorial approach based on modeling and experiment: Application to HLA-DR4
-
Evensen, E.; Joseph-McCarthy, D.; Weiss, G. A.; Schreiber, S. L.; Karplus, M. Ligand design by a combinatorial approach based on modeling and experiment: application to HLA-DR4 J. Comput. Aided Mol. Des. 2007, 21, 395-418
-
(2007)
J. Comput. Aided Mol. Des.
, vol.21
, pp. 395-418
-
-
Evensen, E.1
Joseph-Mccarthy, D.2
Weiss, G.A.3
Schreiber, S.L.4
Karplus, M.5
-
6
-
-
0025916872
-
Functionality maps of binding sites: A multiple copy simultaneous search method
-
Miranker, A.; Karplus, M. Functionality maps of binding sites: A multiple copy simultaneous search method Proteins 1991, 11, 29-34
-
(1991)
Proteins
, vol.11
, pp. 29-34
-
-
Miranker, A.1
Karplus, M.2
-
7
-
-
0027027467
-
Ludi - Rule-Based Automatic Design of New Substituents for Enzyme-Inhibitor Leads
-
Bohm, H. J. Ludi-Rule-Based Automatic Design of New Substituents For Enzyme-Inhibitor Leads J. Comput. -Aided Mol. Des. 1992, 6, 593-606
-
(1992)
J. Comput. -Aided Mol. Des.
, vol.6
, pp. 593-606
-
-
Bohm, H.J.1
-
8
-
-
0002820943
-
SPROUT, HIPPO and CAESA: Tools for de novo structure generation and estimation of synthetic accessibility
-
Gillet, V. J.; Myatt, G.; Zsoldos, Z.; Johnson, A. P. SPROUT, HIPPO and CAESA: Tools for de novo structure generation and estimation of synthetic accessibility Perspect. Drug Discov. Design 1995, 3, 34-50
-
(1995)
Perspect. Drug Discov. Design
, vol.3
, pp. 34-50
-
-
Gillet, V.J.1
Myatt, G.2
Zsoldos, Z.3
Johnson, A.P.4
-
9
-
-
0033047007
-
SuperStar: A knowledge-based approach for identifying interaction sites in proteins
-
Verdonk, M. L.; Cole, J. C.; Taylor, R. SuperStar: a knowledge-based approach for identifying interaction sites in proteins J. Mol. Biol. 1999, 289, 1093-1108
-
(1999)
J. Mol. Biol.
, vol.289
, pp. 1093-1108
-
-
Verdonk, M.L.1
Cole, J.C.2
Taylor, R.3
-
10
-
-
0034212669
-
Developing a dynamic pharmacophore model for HIV-1 integrase
-
Carlson, H. A.; Masukawa, K. M.; Rubins, K.; Bushman, F. D.; Jorgensen, W. L.; Lins, R. D.; Briggs, J. M.; McCammon, J. A. Developing a dynamic pharmacophore model for HIV-1 integrase J. Med. Chem. 2000, 43, 2100-2114
-
(2000)
J. Med. Chem.
, vol.43
, pp. 2100-2114
-
-
Carlson, H.A.1
Masukawa, K.M.2
Rubins, K.3
Bushman, F.D.4
Jorgensen, W.L.5
Lins, R.D.6
Briggs, J.M.7
McCammon, J.A.8
-
11
-
-
69349089776
-
Ligand mapping on protein surfaces by the 3D-RISM theory: Toward computational fragment-based drug design
-
Imai, T.; Oda, K.; Kovalenko, A.; Hirata, F.; Kidera, A. Ligand mapping on protein surfaces by the 3D-RISM theory: toward computational fragment-based drug design J. Am. Chem. Soc. 2009, 131, 12430-12440
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 12430-12440
-
-
Imai, T.1
Oda, K.2
Kovalenko, A.3
Hirata, F.4
Kidera, A.5
-
12
-
-
61449104961
-
Fragment-based identification of druggable hot spots of proteins using Fourier domain correlation techniques
-
Brenke, R.; Kozakov, D.; Chuang, G. Y.; Beglov, D.; Hall, D.; Landon, M. R.; Mattos, C.; Vajda, S. Fragment-based identification of druggable hot spots of proteins using Fourier domain correlation techniques Bioinformatics 2009, 25, 621-627
-
(2009)
Bioinformatics
, vol.25
, pp. 621-627
-
-
Brenke, R.1
Kozakov, D.2
Chuang, G.Y.3
Beglov, D.4
Hall, D.5
Landon, M.R.6
Mattos, C.7
Vajda, S.8
-
13
-
-
67650979223
-
Detection of ligand binding hot spots on protein surfaces via fragment-based methods: Application to DJ-1 and glucocerebrosidase
-
Landon, M.; Lieberman, R.; Hoang, Q.; Ju, S.; Caaveiro, J.; Orwig, S.; Kozakov, D.; Brenke, R.; Chuang, G.; Beglov, D.; Vajda, S.; Petsko, G.; Ringe, D. Detection of ligand binding hot spots on protein surfaces via fragment-based methods: application to DJ-1 and glucocerebrosidase J. Comput.-Aided Molec. Des. 2009, 23, 491-500
-
(2009)
J. Comput.-Aided Molec. Des.
, vol.23
, pp. 491-500
-
-
Landon, M.1
Lieberman, R.2
Hoang, Q.3
Ju, S.4
Caaveiro, J.5
Orwig, S.6
Kozakov, D.7
Brenke, R.8
Chuang, G.9
Beglov, D.10
Vajda, S.11
Petsko, G.12
Ringe, D.13
-
14
-
-
34249038325
-
Lead optimization via high-throughput molecular docking
-
Joseph-McCarthy, D.; Baber, J. C.; Feyfant, E.; Thompson, D. C.; Humblet, C. Lead optimization via high-throughput molecular docking Curr. Opin. Drug Discov. Devel. 2007, 10, 264-274
-
(2007)
Curr. Opin. Drug Discov. Devel.
, vol.10
, pp. 264-274
-
-
Joseph-Mccarthy, D.1
Baber, J.C.2
Feyfant, E.3
Thompson, D.C.4
Humblet, C.5
-
15
-
-
33746872935
-
Accurate prediction of the relative potencies of members of a series of kinase inhibitors using molecular docking and MM-GBSA scoring
-
Lyne, P. D.; Lamb, M. L.; Saeh, J. C. Accurate prediction of the relative potencies of members of a series of kinase inhibitors using molecular docking and MM-GBSA scoring J. Med. Chem. 2006, 49, 4805-4808
-
(2006)
J. Med. Chem.
, vol.49
, pp. 4805-4808
-
-
Lyne, P.D.1
Lamb, M.L.2
Saeh, J.C.3
-
16
-
-
45749095524
-
Investigation of MM-PBSA rescoring of docking poses
-
Thompson, D. C.; Humblet, C.; Joseph-McCarthy, D. Investigation of MM-PBSA rescoring of docking poses J. Chem. Inf. Model. 2008, 48, 1081-1091
-
(2008)
J. Chem. Inf. Model.
, vol.48
, pp. 1081-1091
-
-
Thompson, D.C.1
Humblet, C.2
Joseph-Mccarthy, D.3
-
17
-
-
65349195698
-
Molecular docking and ligand specificity in fragment-based inhibitor discovery
-
Chen, Y.; Shoichet, B. K. Molecular docking and ligand specificity in fragment-based inhibitor discovery Nat. Chem. Biol. 2009, 5, 358-364
-
(2009)
Nat. Chem. Biol.
, vol.5
, pp. 358-364
-
-
Chen, Y.1
Shoichet, B.K.2
-
18
-
-
66149158600
-
Docking for fragment inhibitors of AmpC beta-lactamase
-
Teotico, D. G.; Babaoglu, K.; Rocklin, G. J.; Ferreira, R. S.; Giannetti, A. M.; Shoichet, B. K. Docking for fragment inhibitors of AmpC beta-lactamase Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 7455-7460
-
(2009)
Proc. Natl. Acad. Sci. U.S.A.
, vol.106
, pp. 7455-7460
-
-
Teotico, D.G.1
Babaoglu, K.2
Rocklin, G.J.3
Ferreira, R.S.4
Giannetti, A.M.5
Shoichet, B.K.6
-
19
-
-
67650997041
-
Virtual fragment screening: An exploration of various docking and scoring protocols for fragments using Glide
-
Kawatkar, S.; Wang, H.; Czerminski, R.; Joseph-McCarthy, D. Virtual fragment screening: an exploration of various docking and scoring protocols for fragments using Glide J. Comput. Aided Mol. Des. 2009, 23, 527-539
-
(2009)
J. Comput. Aided Mol. Des.
, vol.23
, pp. 527-539
-
-
Kawatkar, S.1
Wang, H.2
Czerminski, R.3
Joseph-Mccarthy, D.4
-
20
-
-
82555187387
-
Crystal structure-based virtual screening for fragment-like ligands of the human histamine H(1) receptor
-
de Graaf, C.; Kooistra, A. J.; Vischer, H. F.; Katritch, V.; Kuijer, M.; Shiroishi, M.; Iwata, S.; Shimamura, T.; Stevens, R. C.; de Esch, I. J.; Leurs, R. Crystal structure-based virtual screening for fragment-like ligands of the human histamine H(1) receptor J. Med. Chem. 2011, 54, 8195-8206
-
(2011)
J. Med. Chem.
, vol.54
, pp. 8195-8206
-
-
De Graaf, C.1
Kooistra, A.J.2
Vischer, H.F.3
Katritch, V.4
Kuijer, M.5
Shiroishi, M.6
Iwata, S.7
Shimamura, T.8
Stevens, R.C.9
De Esch, I.J.10
Leurs, R.11
-
21
-
-
79952197142
-
Fragment-based drug design
-
Feyfant, E.; Cross, J. B.; Paris, K.; Tsao, D. H. Fragment-based drug design Methods Mol. Biol. 2011, 685, 241-252
-
(2011)
Methods Mol. Biol.
, vol.685
, pp. 241-252
-
-
Feyfant, E.1
Cross, J.B.2
Paris, K.3
Tsao, D.H.4
-
22
-
-
85133393741
-
-
Elsevier Science & Technology: Oxford/GB
-
Cavanagh, J.; Fairbrother, W. J.; Palmer, III, A. G.; Skelton, N.; Rance, M. Protein NMR Spectroscopy: Principles and Practice; Elsevier Science & Technology: Oxford/GB, 2006; p 912.
-
(2006)
Protein NMR Spectroscopy: Principles and Practice
, pp. 912
-
-
Cavanagh, J.1
Fairbrother, W.J.2
Palmer III, A.G.3
Skelton, N.4
Rance, M.5
-
24
-
-
0031576702
-
One-Dimensional Relaxation- and Diffusion-Edited NMR Methods for Screening Compounds That Bind to Macromolecules
-
Hajduk, P. J.; Olejniczak, E. T.; Fesik, S. W. One-Dimensional Relaxation- and Diffusion-Edited NMR Methods for Screening Compounds That Bind to Macromolecules J. Am. Chem. Soc. 1997, 119, 12257-12261
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 12257-12261
-
-
Hajduk, P.J.1
Olejniczak, E.T.2
Fesik, S.W.3
-
25
-
-
0035692794
-
WaterLOGSY as a method for primary NMR screening: Practical aspects and range of applicability
-
Dalvit, C.; Fogliatto, G.; Stewart, A.; Veronesi, M.; Stockman, B. WaterLOGSY as a method for primary NMR screening: practical aspects and range of applicability J. Biomol. NMR 2001, 21, 349-359
-
(2001)
J. Biomol. NMR
, vol.21
, pp. 349-359
-
-
Dalvit, C.1
Fogliatto, G.2
Stewart, A.3
Veronesi, M.4
Stockman, B.5
-
26
-
-
0033553844
-
Characterization of ligand binding by saturation transfer difference NMR spectroscopy
-
Mayer, M.; Meyer, B. Characterization of ligand binding by saturation transfer difference NMR spectroscopy Angew. Chem., Int. Ed. 1999, 38, 1784-1788
-
(1999)
Angew. Chem., Int. Ed.
, vol.38
, pp. 1784-1788
-
-
Mayer, M.1
Meyer, B.2
-
27
-
-
0034823890
-
Group Epitope Mapping by Saturation Transfer Difference NMR to Identify Segments of a Ligand in Direct Contact with a Protein Receptor
-
Mayer, M.; Meyer, B. Group Epitope Mapping by Saturation Transfer Difference NMR To Identify Segments of a Ligand in Direct Contact with a Protein Receptor J. Am. Chem. Soc. 2001, 123, 6108-6117
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 6108-6117
-
-
Mayer, M.1
Meyer, B.2
-
28
-
-
0030032807
-
Peptidoglycan structure of Enterococcus faecium expressing vancomycin resistance of the VanB type
-
Billot-Klein, D.; Shlaes, D.; Bryant, D.; Bell, D.; van, H. J.; Gutmann, L. Peptidoglycan structure of Enterococcus faecium expressing vancomycin resistance of the VanB type Biochem. J. 1996, 313 (Pt 3) 711-715
-
(1996)
Biochem. J.
, vol.313
, Issue.PART 3
, pp. 711-715
-
-
Billot-Klein, D.1
Shlaes, D.2
Bryant, D.3
Bell, D.4
Van, H.J.5
Gutmann, L.6
-
29
-
-
0031627465
-
An efficient and cost-effective isotope labeling protocol for proteins expressed in Escherichia coli
-
Cai, M.; Huang, Y.; Sakaguchi, K.; Clore, G. M.; Gronenborn, A. M.; Craigie, R. An efficient and cost-effective isotope labeling protocol for proteins expressed in Escherichia coli J. Biomol. NMR 1998, 11, 97-102
-
(1998)
J. Biomol. NMR
, vol.11
, pp. 97-102
-
-
Cai, M.1
Huang, Y.2
Sakaguchi, K.3
Clore, G.M.4
Gronenborn, A.M.5
Craigie, R.6
-
30
-
-
0030612833
-
Attenuated T2 relaxation by mutual cancellation of dipole-dipole coupling and chemical shift anisotropy indicates an avenue to NMR structures of very large biological macromolecules in solution
-
Pervushin, K.; Riek, R.; Wider, G.; Wuthrich, K. Attenuated T2 relaxation by mutual cancellation of dipole-dipole coupling and chemical shift anisotropy indicates an avenue to NMR structures of very large biological macromolecules in solution Proc. Natl. Acad. Sci. U.S.A. 1997, 94, 12366-12371
-
(1997)
Proc. Natl. Acad. Sci. U.S.A.
, vol.94
, pp. 12366-12371
-
-
Pervushin, K.1
Riek, R.2
Wider, G.3
Wuthrich, K.4
-
31
-
-
34447648367
-
Fragment-based drug design: Combining philosophy with technology
-
Bartoli, S.; Fincham, C. I.; Fattori, D. Fragment-based drug design: combining philosophy with technology Curr. Opin. Drug Discov. Devel. 2007, 10, 422-429
-
(2007)
Curr. Opin. Drug Discov. Devel.
, vol.10
, pp. 422-429
-
-
Bartoli, S.1
Fincham, C.I.2
Fattori, D.3
-
32
-
-
78049267683
-
Current trends in label-free technologies
-
Rawlins, P. Current trends in label-free technologies. Drug Discov. World 2010, (Fall).
-
(2010)
Drug Discov. World
, Issue.FALL
-
-
Rawlins, P.1
-
33
-
-
79960398015
-
Screening for GPCR Ligands Using Surface Plasmon Resonance
-
Navratilova, I.; Besnard, J.; Hopkins, A. L. Screening for GPCR Ligands Using Surface Plasmon Resonance ACS Med. Chem. Lett. 2011, 2, 549-554
-
(2011)
ACS Med. Chem. Lett.
, vol.2
, pp. 549-554
-
-
Navratilova, I.1
Besnard, J.2
Hopkins, A.L.3
-
34
-
-
12344318177
-
Fragment-based lead discovery using X-ray crystallography
-
Hartshorn, M. J.; Murray, C. W.; Cleasby, A.; Frederickson, M.; Tickle, I. J.; Jhoti, H. Fragment-based lead discovery using X-ray crystallography J. Med. Chem. 2005, 48, 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
-
35
-
-
84858143484
-
Fragment Screening Using X-Ray Crystallography
-
Davies, T. G.; Tickle, I. J. Fragment Screening Using X-Ray Crystallography Top. Curr. Chem. 2011, 1-27
-
(2011)
Top. Curr. Chem.
, pp. 1-27
-
-
Davies, T.G.1
Tickle, I.J.2
-
36
-
-
0033773899
-
Discovering novel ligands for macromolecules using X-ray crystallographic screening
-
Nienaber, V. L.; Richardson, P. L.; Klighofer, V.; Bouska, J. J.; Giranda, V. L.; Greer, J. Discovering novel ligands for macromolecules using X-ray crystallographic screening Nat. Biotechnol. 2000, 18, 1105-1108
-
(2000)
Nat. Biotechnol.
, vol.18
, pp. 1105-1108
-
-
Nienaber, V.L.1
Richardson, P.L.2
Klighofer, V.3
Bouska, J.J.4
Giranda, V.L.5
Greer, J.6
-
37
-
-
74249098563
-
Fragment-based cocktail crystallography by the medical structural genomics of pathogenic protozoa consortium
-
Verlinde, C. L.; Fan, E.; Shibata, S.; Zhang, Z.; Sun, Z.; Deng, W.; Ross, J.; Kim, J.; Xiao, L.; Arakaki, T. L.; Bosch, J.; Caruthers, J. M.; Larson, E. T.; Letrong, I.; Napuli, A.; Kelly, A.; Mueller, N.; Zucker, F.; Van Voorhis, W. C.; Buckner, F. S.; Merritt, E. A.; Hol, W. G. Fragment-based cocktail crystallography by the medical structural genomics of pathogenic protozoa consortium Curr. Top. Med. Chem. 2009, 9, 1678-1687
-
(2009)
Curr. Top. Med. Chem.
, vol.9
, pp. 1678-1687
-
-
Verlinde, C.L.1
Fan, E.2
Shibata, S.3
Zhang, Z.4
Sun, Z.5
Deng, W.6
Ross, J.7
Kim, J.8
Xiao, L.9
Arakaki, T.L.10
Bosch, J.11
Caruthers, J.M.12
Larson, E.T.13
Letrong, I.14
Napuli, A.15
Kelly, A.16
Mueller, N.17
Zucker, F.18
Van Voorhis, W.C.19
Buckner, F.S.20
Merritt, E.A.21
Hol, W.G.22
more..
-
38
-
-
79952392408
-
Fragment screening purely with protein crystallography
-
Spurlino, J. C. Fragment screening purely with protein crystallography Methods Enzymol. 2011, 493, 321-356
-
(2011)
Methods Enzymol.
, vol.493
, pp. 321-356
-
-
Spurlino, J.C.1
-
39
-
-
84868198365
-
The description of protein internal motions aids selection of ligand binding poses by the INPHARMA method
-
Stauch, B.; Orts, J.; Carlomagno, T. The description of protein internal motions aids selection of ligand binding poses by the INPHARMA method J. Biomol. NMR 2012, 54, 245-256
-
(2012)
J. Biomol. NMR
, vol.54
, pp. 245-256
-
-
Stauch, B.1
Orts, J.2
Carlomagno, T.3
-
40
-
-
68049093935
-
The INPHARMA technique for pharmacophore mapping: A theoretical guide to the method
-
Orts, J.; Griesinger, C.; Carlomagno, T. The INPHARMA technique for pharmacophore mapping: A theoretical guide to the method J. Magn. Reson. 2009, 200, 64-73
-
(2009)
J. Magn. Reson.
, vol.200
, pp. 64-73
-
-
Orts, J.1
Griesinger, C.2
Carlomagno, T.3
-
41
-
-
33747595206
-
Structure-activity relationships by interligand NOE-based design and synthesis of antiapoptotic compounds targeting Bid
-
Becattini, B.; Culmsee, C.; Leone, M.; Zhai, D.; Zhang, X.; Crowell, K. J.; Rega, M. F.; Landshamer, S.; Reed, J. C.; Plesnila, N.; Pellecchia, M. Structure-activity relationships by interligand NOE-based design and synthesis of antiapoptotic compounds targeting Bid Proc. Natl. Acad. Sci. U.S.A. 2006, 103, 12602-12606
-
(2006)
Proc. Natl. Acad. Sci. U.S.A.
, vol.103
, pp. 12602-12606
-
-
Becattini, B.1
Culmsee, C.2
Leone, M.3
Zhai, D.4
Zhang, X.5
Crowell, K.J.6
Rega, M.F.7
Landshamer, S.8
Reed, J.C.9
Plesnila, N.10
Pellecchia, M.11
-
42
-
-
77950816491
-
Optimization of the interligand Overhauser effect for fragment linking: Application to inhibitor discovery against Mycobacterium tuberculosis pantothenate synthetase
-
Sledz, P.; Silvestre, H. L.; Hung, A. W.; Ciulli, A.; Blundell, T. L.; Abell, C. Optimization of the interligand Overhauser effect for fragment linking: application to inhibitor discovery against Mycobacterium tuberculosis pantothenate synthetase J. Am. Chem. Soc. 2010, 132, 4544-4545
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 4544-4545
-
-
Sledz, P.1
Silvestre, H.L.2
Hung, A.W.3
Ciulli, A.4
Blundell, T.L.5
Abell, C.6
-
43
-
-
76649097656
-
Drug design for G-protein-coupled receptors by a ligand-based NMR method
-
Bartoschek, S.; Klabunde, T.; Defossa, E.; Dietrich, V.; Stengelin, S.; Griesinger, C.; Carlomagno, T.; Focken, I.; Wendt, K. U. Drug design for G-protein-coupled receptors by a ligand-based NMR method Angew. Chem., Int. Ed. Engl. 2010, 49, 1426-1429
-
(2010)
Angew. Chem., Int. Ed. Engl.
, vol.49
, pp. 1426-1429
-
-
Bartoschek, S.1
Klabunde, T.2
Defossa, E.3
Dietrich, V.4
Stengelin, S.5
Griesinger, C.6
Carlomagno, T.7
Focken, I.8
Wendt, K.U.9
-
44
-
-
0344558911
-
An experimental approach to mapping the binding surfaces of crystalline proteins
-
Allen, K. N.; Bellamacina, C. R.; Ding, X. C.; Jeffery, C. J.; Mattos, C.; Petsko, G. A.; Ringe, D. An experimental approach to mapping the binding surfaces of crystalline proteins J. Phys. Chem. 1996, 100, 2605-2611
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 2605-2611
-
-
Allen, K.N.1
Bellamacina, C.R.2
Ding, X.C.3
Jeffery, C.J.4
Mattos, C.5
Petsko, G.A.6
Ringe, D.7
-
45
-
-
0027321564
-
Enzyme crystal structure in a neat organic solvent
-
Fitzpatrick, P. A.; Steinmetz, A. C.; Ringe, D.; Klibanov, A. M. Enzyme crystal structure in a neat organic solvent Proc. Natl. Acad. Sci. U.S.A. 1993, 90, 8653-8657
-
(1993)
Proc. Natl. Acad. Sci. U.S.A.
, vol.90
, pp. 8653-8657
-
-
Fitzpatrick, P.A.1
Steinmetz, A.C.2
Ringe, D.3
Klibanov, A.M.4
-
46
-
-
17144373303
-
Druggability indices for protein targets derived from NMR-based screening data
-
Hajduk, P. J.; Huth, J. R.; Fesik, S. W. Druggability indices for protein targets derived from NMR-based screening data J. Med. Chem. 2005, 48, 2518-2525
-
(2005)
J. Med. Chem.
, vol.48
, pp. 2518-2525
-
-
Hajduk, P.J.1
Huth, J.R.2
Fesik, S.W.3
-
47
-
-
67651005599
-
Structural Models in the Assessment of Protein Druggability Based on HTS Data
-
Gupta, A.; Gupta, A. K.; Seshadri, K. Structural Models in the Assessment of Protein Druggability Based on HTS Data J. Comput.-Aided Mol. Des. 2009, 23, 583-592
-
(2009)
J. Comput.-Aided Mol. Des.
, vol.23
, pp. 583-592
-
-
Gupta, A.1
Gupta, A.K.2
Seshadri, K.3
-
48
-
-
0037402655
-
Automated generation of MCSS-derived pharmacophoric DOCK site points for searching multiconformation databases
-
Joseph-McCarthy, D.; Alvarez, J. C. Automated generation of MCSS-derived pharmacophoric DOCK site points for searching multiconformation databases Proteins 2003, 51, 189-202
-
(2003)
Proteins
, vol.51
, pp. 189-202
-
-
Joseph-Mccarthy, D.1
Alvarez, J.C.2
-
49
-
-
0037402105
-
Pharmacophore-based molecular docking to account for ligand flexibility
-
Joseph-McCarthy, D.; Thomas, B. E., 4th; Belmarsh, M.; Moustakas, D.; Alvarez, J. C. Pharmacophore-based molecular docking to account for ligand flexibility Proteins 2003, 51, 172-188
-
(2003)
Proteins
, vol.51
, pp. 172-188
-
-
Joseph-Mccarthy, D.1
Thomas IV, B.E.2
Belmarsh, M.3
Moustakas, D.4
Alvarez, J.C.5
-
50
-
-
0034662911
-
Site-directed ligand discovery
-
Erlanson, D. A.; Braisted, A. C.; Raphael, D. R.; Randal, M.; Stroud, R. M.; Gordon, E. M.; Wells, J. A. Site-directed ligand discovery Proc. Natl. Acad. Sci. U.S.A. 2000, 97, 9367-9372
-
(2000)
Proc. Natl. Acad. Sci. U.S.A.
, vol.97
, pp. 9367-9372
-
-
Erlanson, D.A.1
Braisted, A.C.2
Raphael, D.R.3
Randal, M.4
Stroud, R.M.5
Gordon, E.M.6
Wells, J.A.7
-
51
-
-
2542542373
-
Tethering: Fragment-based drug discovery
-
Erlanson, D. A.; Wells, J. A.; Braisted, A. C. Tethering: fragment-based drug discovery Annu. Rev. Biophys. Biomol. Struct. 2004, 33, 199-223
-
(2004)
Annu. Rev. Biophys. Biomol. Struct.
, vol.33
, pp. 199-223
-
-
Erlanson, D.A.1
Wells, J.A.2
Braisted, A.C.3
-
52
-
-
79955556517
-
Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery
-
Erlanson, D. A.; Arndt, J. W.; Cancilla, M. T.; Cao, K.; Elling, R. A.; English, N.; Friedman, J.; Hansen, S. K.; Hession, C.; Joseph, I.; Kumaravel, G.; Lee, W. C.; Lind, K. E.; McDowell, R. S.; Miatkowski, K.; Nguyen, C.; Nguyen, T. B.; Park, S.; Pathan, N.; Penny, D. M.; Romanowski, M. J.; Scott, D.; Silvian, L.; Simmons, R. L.; Tangonan, B. T.; Yang, W.; Sun, L. Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery Bioorg. Med. Chem. Lett. 2011, 21, 3078-3083
-
(2011)
Bioorg. Med. Chem. Lett.
, vol.21
, pp. 3078-3083
-
-
Erlanson, D.A.1
Arndt, J.W.2
Cancilla, M.T.3
Cao, K.4
Elling, R.A.5
English, N.6
Friedman, J.7
Hansen, S.K.8
Hession, C.9
Joseph, I.10
Kumaravel, G.11
Lee, W.C.12
Lind, K.E.13
McDowell, R.S.14
Miatkowski, K.15
Nguyen, C.16
Nguyen, T.B.17
Park, S.18
Pathan, N.19
Penny, D.M.20
Romanowski, M.J.21
Scott, D.22
Silvian, L.23
Simmons, R.L.24
Tangonan, B.T.25
Yang, W.26
Sun, L.27
more..
-
53
-
-
67649341990
-
From fragment to clinical candidate - A historical perspective
-
Chessari, G.; Woodhead, A. J. From fragment to clinical candidate - a historical perspective Drug Discov. Today 2009, 14, 668-675
-
(2009)
Drug Discov. Today
, vol.14
, pp. 668-675
-
-
Chessari, G.1
Woodhead, A.J.2
-
54
-
-
67649494337
-
Transforming fragments into candidates: Small becomes big in medicinal chemistry
-
de Kloe, G. E.; Bailey, D.; Leurs, R.; de Esch, I. J. Transforming fragments into candidates: small becomes big in medicinal chemistry Drug Discov. Today 2009, 14, 630-646
-
(2009)
Drug Discov. Today
, vol.14
, pp. 630-646
-
-
De Kloe, G.E.1
Bailey, D.2
Leurs, R.3
De Esch, I.J.4
-
55
-
-
22044441118
-
Fragment-based lead discovery: Leads by design
-
Carr, R. A. E.; Congreve, M.; Murray, C. W.; Rees, D. C. Fragment-based lead discovery: leads by design Drug Disc Today 2005, 10, 987-992
-
(2005)
Drug Disc Today
, vol.10
, pp. 987-992
-
-
Carr, R.A.E.1
Congreve, M.2
Murray, C.W.3
Rees, D.C.4
-
56
-
-
33751204422
-
Fragment-based lead discovery: A chemical update
-
Erlanson, D. A. Fragment-based lead discovery: a chemical update Curr. Opin. Biotechnol. 2006, 17, 643-652
-
(2006)
Curr. Opin. Biotechnol.
, vol.17
, pp. 643-652
-
-
Erlanson, D.A.1
-
57
-
-
36248944181
-
An integrated approach to fragment-based lead generation: Philosophy, strategy and case studies from AstraZenecas drug discovery programmes
-
Albert, J. S.; Blomberg, N.; Breeze, A. L.; Brown, A. J.; Burrows, J. N.; Edwards, P. D.; Folmer, R. H.; Geschwindner, S.; Griffen, E. J.; Kenny, P. W.; Nowak, T.; Olsson, L. L.; Sanganee, H.; Shapiro, A. B. An integrated approach to fragment-based lead generation: philosophy, strategy and case studies from AstraZenecas drug discovery programmes Curr Top Med Chem 2007, 7, 1600-1629
-
(2007)
Curr Top Med Chem
, vol.7
, pp. 1600-1629
-
-
Albert, J.S.1
Blomberg, N.2
Breeze, A.L.3
Brown, A.J.4
Burrows, J.N.5
Edwards, P.D.6
Folmer, R.H.7
Geschwindner, S.8
Griffen, E.J.9
Kenny, P.W.10
Nowak, T.11
Olsson, L.L.12
Sanganee, H.13
Shapiro, A.B.14
-
58
-
-
33847381100
-
A decade of fragment-based drug design: Strategic advances and lessons learned
-
Hajduk, P. J.; Greer, J. A decade of fragment-based drug design: strategic advances and lessons learned Nat. Rev. Drug Discov. 2007, 6, 211-219
-
(2007)
Nat. Rev. Drug Discov.
, vol.6
, pp. 211-219
-
-
Hajduk, P.J.1
Greer, J.2
-
59
-
-
11144320699
-
Navigating chemical space for biology and medicine
-
Lipinski, C.; Hopkins, A. Navigating chemical space for biology and medicine Nature 2004, 432, 855-861
-
(2004)
Nature
, vol.432
, pp. 855-861
-
-
Lipinski, C.1
Hopkins, A.2
-
60
-
-
33747595638
-
Fragment screening: An introduction
-
Leach, A. R.; Hann, M. M.; Burrows, J. N.; Griffen, E. J. Fragment screening: an introduction Mol. Biosyst 2006, 2, 430-446
-
(2006)
Mol. Biosyst
, vol.2
, pp. 430-446
-
-
Leach, A.R.1
Hann, M.M.2
Burrows, J.N.3
Griffen, E.J.4
-
61
-
-
34247194965
-
Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: Assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery
-
Fink, T.; Reymond, J. L. Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery J. Chem. Inf. Model. 2007, 47, 342-353
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 342-353
-
-
Fink, T.1
Reymond, J.L.2
-
62
-
-
67649619336
-
970 million druglike small molecules for virtual screening in the chemical universe database GDB-13
-
Blum, L. C.; Reymond, J. L. 970 million druglike small molecules for virtual screening in the chemical universe database GDB-13 J. Am. Chem. Soc. 2009, 131, 8732-8733
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 8732-8733
-
-
Blum, L.C.1
Reymond, J.L.2
-
63
-
-
1942453243
-
Ligand efficiency: A useful metric for lead selection
-
Hopkins, A. L.; Groom, C. R.; Alex, A. Ligand efficiency: a useful metric for lead selection Drug Disc Today 2004, 9, 430-431
-
(2004)
Drug Disc Today
, vol.9
, pp. 430-431
-
-
Hopkins, A.L.1
Groom, C.R.2
Alex, A.3
-
64
-
-
4344592378
-
Fragment-based lead discovery
-
Rees, D. C.; Congreve, M.; Murray, C. W.; Carr, R. Fragment-based lead discovery Nat. Rev. Drug Discov. 2004, 3, 660-672
-
(2004)
Nat. Rev. Drug Discov.
, vol.3
, pp. 660-672
-
-
Rees, D.C.1
Congreve, M.2
Murray, C.W.3
Carr, R.4
-
65
-
-
43049088827
-
Ligand binding efficiency: Trends, physical basis, and implications
-
Reynolds, C. H.; Tounge, B. A.; Bembenek, S. D. Ligand binding efficiency: trends, physical basis, and implications J. Med. Chem. 2008, 51, 2432-2438
-
(2008)
J. Med. Chem.
, vol.51
, pp. 2432-2438
-
-
Reynolds, C.H.1
Tounge, B.A.2
Bembenek, S.D.3
-
66
-
-
0033621044
-
The maximal affinity of ligands
-
Kuntz, I. D.; Chen, K.; Sharp, K. A.; Kollman, P. A. The maximal affinity of ligands Proc. Natl. Acad. Sci. U.S.A. 1999, 96, 9997-10002
-
(1999)
Proc. Natl. Acad. Sci. U.S.A.
, vol.96
, pp. 9997-10002
-
-
Kuntz, I.D.1
Chen, K.2
Sharp, K.A.3
Kollman, P.A.4
-
67
-
-
35748934487
-
The influence of drug-like concepts on decision-making in medicinal chemistry
-
Leeson, P. D.; Springthorpe, B. The influence of drug-like concepts on decision-making in medicinal chemistry Nat. Rev. Drug Discov. 2007, 6, 881-890
-
(2007)
Nat. Rev. Drug Discov.
, vol.6
, pp. 881-890
-
-
Leeson, P.D.1
Springthorpe, B.2
-
68
-
-
67649962669
-
Rapid assessment of a novel series of selective CB(2) agonists using parallel synthesis protocols: A Lipophilic Efficiency (LipE) analysis
-
Ryckmans, T.; Edwards, M. P.; Horne, V. A.; Correia, A. M.; Owen, D. R.; Thompson, L. R.; Tran, I.; Tutt, M. F.; Young, T. Rapid assessment of a novel series of selective CB(2) agonists using parallel synthesis protocols: A Lipophilic Efficiency (LipE) analysis Bioorg. Med. Chem. Lett. 2009, 19, 4406-4409
-
(2009)
Bioorg. Med. Chem. Lett.
, vol.19
, pp. 4406-4409
-
-
Ryckmans, T.1
Edwards, M.P.2
Horne, V.A.3
Correia, A.M.4
Owen, D.R.5
Thompson, L.R.6
Tran, I.7
Tutt, M.F.8
Young, T.9
-
69
-
-
17044403086
-
Ligand efficiency indices as guideposts for drug discovery
-
Abad-Zapatero, C.; Metz, J. T. Ligand efficiency indices as guideposts for drug discovery Drug Discov. Today 2005, 10, 464-469
-
(2005)
Drug Discov. Today
, vol.10
, pp. 464-469
-
-
Abad-Zapatero, C.1
Metz, J.T.2
-
70
-
-
80051799265
-
Assessing the lipophilicity of fragments and early hits
-
Mortenson, P. N.; Murray, C. W. Assessing the lipophilicity of fragments and early hits J. Comput.-Aided Mol. Des. 2011, 25, 663-667
-
(2011)
J. Comput.-Aided Mol. Des.
, vol.25
, pp. 663-667
-
-
Mortenson, P.N.1
Murray, C.W.2
-
71
-
-
79851483555
-
A Practical Use of Ligand Efficiency Indices out of the Fragment-Based Approach: Ligand Efficiency-Guided Lead Identification of Soluble Epoxide Hydrolase Inhibitors
-
Tanaka, D.; Tsuda, Y.; Shiyama, T.; Nishimura, T.; Chiyo, N.; Tominaga, Y.; Sawada, N.; Mimoto, T.; Kusunose, N. A Practical Use of Ligand Efficiency Indices Out of the Fragment-Based Approach: Ligand Efficiency-Guided Lead Identification of Soluble Epoxide Hydrolase Inhibitors J. Med. Chem. 2011, 54, 851-857
-
(2011)
J. Med. Chem.
, vol.54
, pp. 851-857
-
-
Tanaka, D.1
Tsuda, Y.2
Shiyama, T.3
Nishimura, T.4
Chiyo, N.5
Tominaga, Y.6
Sawada, N.7
Mimoto, T.8
Kusunose, N.9
-
72
-
-
0037468884
-
A comparison of physiochemical property profiles of development and marketed oral drugs
-
Wenlock, M. C.; Austin, R. P.; Barton, P.; Davis, A. M.; Leeson, P. D. A comparison of physiochemical property profiles of development and marketed oral drugs J. Med. Chem. 2003, 46, 1250-1256
-
(2003)
J. Med. Chem.
, vol.46
, pp. 1250-1256
-
-
Wenlock, M.C.1
Austin, R.P.2
Barton, P.3
Davis, A.M.4
Leeson, P.D.5
-
73
-
-
0347361638
-
Characteristic physical properties and structural fragments of marketed oral drugs
-
Vieth, M.; Siegel, M. G.; Higgs, R. E.; Watson, I. A.; Robertson, D. H.; Savin, K. A.; Durst, G. L.; Hipskind, P. A. Characteristic physical properties and structural fragments of marketed oral drugs J. Med. Chem. 2004, 47, 224-232
-
(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
-
74
-
-
0031024171
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
Lipinski, C. A.; Lombardo, F.; Dominy, B. W.; Feeney, P. J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings Adv. Drug Delivery Rev. 1997, 23, 3-25
-
(1997)
Adv. Drug Delivery Rev.
, vol.23
, pp. 3-25
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
75
-
-
33845903833
-
Drugs for bad bugs: Confronting the challenges of antibacterial discovery
-
Payne, D. J.; Gwynn, M. N.; Holmes, D. J.; Pompliano, D. L. Drugs for bad bugs: confronting the challenges of antibacterial discovery Nat. Rev. Drug Discov. 2007, 6, 29-40
-
(2007)
Nat. Rev. Drug Discov.
, vol.6
, pp. 29-40
-
-
Payne, D.J.1
Gwynn, M.N.2
Holmes, D.J.3
Pompliano, D.L.4
-
76
-
-
43049111044
-
Virtual fragment linking: An approach to identify potent binders from low affinity fragment hits
-
Crisman, T. J.; Bender, A.; Milik, M.; Jenkins, J. L.; Scheiber, J.; Sukuru, S. C.; Fejzo, J.; Hommel, U.; Davies, J. W.; Glick, M. Virtual fragment linking: an approach to identify potent binders from low affinity fragment hits J. Med. Chem. 2008, 51, 2481-2491
-
(2008)
J. Med. Chem.
, vol.51
, pp. 2481-2491
-
-
Crisman, T.J.1
Bender, A.2
Milik, M.3
Jenkins, J.L.4
Scheiber, J.5
Sukuru, S.C.6
Fejzo, J.7
Hommel, U.8
Davies, J.W.9
Glick, M.10
-
77
-
-
38349157746
-
4,5-diarylisoxazole Hsp90 chaperone inhibitors: Potential therapeutic agents for the treatment of cancer
-
Brough, P. A.; Aherne, W.; Barril, X.; Borgognoni, J.; Boxall, K.; Cansfield, J. E.; Cheung, K. M.; Collins, I.; Davies, N. G.; Drysdale, M. J.; Dymock, B.; Eccles, S. A.; Finch, H.; Fink, A.; Hayes, A.; Howes, R.; Hubbard, R. E.; James, K.; Jordan, A. M.; Lockie, A.; Martins, V.; Massey, A.; Matthews, T. P.; McDonald, E.; Northfield, C. J.; Pearl, L. H.; Prodromou, C.; Ray, S.; Raynaud, F. I.; Roughley, S. D.; Sharp, S. Y.; Surgenor, A.; Walmsley, D. L.; Webb, P.; Wood, M.; Workman, P.; Wright, L. 4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer J. Med. Chem. 2008, 51, 196-218
-
(2008)
J. Med. Chem.
, vol.51
, pp. 196-218
-
-
Brough, P.A.1
Aherne, W.2
Barril, X.3
Borgognoni, J.4
Boxall, K.5
Cansfield, J.E.6
Cheung, K.M.7
Collins, I.8
Davies, N.G.9
Drysdale, M.J.10
Dymock, B.11
Eccles, S.A.12
Finch, H.13
Fink, A.14
Hayes, A.15
Howes, R.16
Hubbard, R.E.17
James, K.18
Jordan, A.M.19
Lockie, A.20
Martins, V.21
Massey, A.22
Matthews, T.P.23
McDonald, E.24
Northfield, C.J.25
Pearl, L.H.26
Prodromou, C.27
Ray, S.28
Raynaud, F.I.29
Roughley, S.D.30
Sharp, S.Y.31
Surgenor, A.32
Walmsley, D.L.33
Webb, P.34
Wood, M.35
Workman, P.36
Wright, L.37
more..
-
78
-
-
80051799481
-
Design of a fragment library that maximally represents available chemical space
-
Schulz, M. N.; Landstrom, J.; Bright, K.; Hubbard, R. E. Design of a fragment library that maximally represents available chemical space J. Comput. Aided Mol. Des. 2011, 25, 611-620
-
(2011)
J. Comput. Aided Mol. Des.
, vol.25
, pp. 611-620
-
-
Schulz, M.N.1
Landstrom, J.2
Bright, K.3
Hubbard, R.E.4
-
79
-
-
0141726877
-
A rule of three for fragment-based lead discovery?
-
Congreve, M.; Carr, R.; Murray, C.; Jhoti, H. A rule of three for fragment-based lead discovery? Drug Disc Today 2003, 8, 876-877
-
(2003)
Drug Disc Today
, vol.8
, pp. 876-877
-
-
Congreve, M.1
Carr, R.2
Murray, C.3
Jhoti, H.4
-
80
-
-
0033576601
-
The Design of Leadlike Combinatorial Libraries
-
Teague, S. J.; Davis, A. M.; Leeson, P. D.; Oprea, T. The Design of Leadlike Combinatorial Libraries Angew. Chem., Int. Ed. Engl. 1999, 38, 3743-3748
-
(1999)
Angew. Chem., Int. Ed. Engl.
, vol.38
, pp. 3743-3748
-
-
Teague, S.J.1
Davis, A.M.2
Leeson, P.D.3
Oprea, T.4
-
81
-
-
0036254461
-
A novel approach to combinatorial library design
-
Nilakantan, R.; Immermann, F.; Haraki, K. A novel approach to combinatorial library design Comb. Chem. High Throughput Screen. 2002, 5, 105-110
-
(2002)
Comb. Chem. High Throughput Screen.
, vol.5
, pp. 105-110
-
-
Nilakantan, R.1
Immermann, F.2
Haraki, K.3
-
82
-
-
0029894013
-
The properties of known drugs 0.1. Molecular frameworks
-
Bemis, G. W.; Murcko, M. A. The properties of known drugs 0.1. Molecular frameworks J. Med. Chem. 1996, 39, 2887-2893
-
(1996)
J. Med. Chem.
, vol.39
, pp. 2887-2893
-
-
Bemis, G.W.1
Murcko, M.A.2
-
83
-
-
0033213957
-
The SHAPES strategy: An NMR-based approach for lead generation in drug discovery
-
Fejzo, J.; Lepre, C. A.; Peng, J. W.; Bemis, G. W.; Ajay; Murcko, M. A.; Moore, J. M. The SHAPES strategy: an NMR-based approach for lead generation in drug discovery Chem. Biol. 1999, 6, 755-769
-
(1999)
Chem. Biol.
, vol.6
, pp. 755-769
-
-
Fejzo, J.1
Lepre, C.A.2
Peng, J.W.3
Bemis, G.W.4
Ajay5
Murcko, M.A.6
Moore, J.M.7
-
84
-
-
0021745755
-
Functional group contributions to drug-receptor interactions
-
Andrews, P. R.; Craik, D. J.; Martin, J. L. Functional group contributions to drug-receptor interactions J. Med. Chem. 1984, 27, 1648-1657
-
(1984)
J. Med. Chem.
, vol.27
, pp. 1648-1657
-
-
Andrews, P.R.1
Craik, D.J.2
Martin, J.L.3
-
85
-
-
0035324944
-
Molecular complexity and its impact on the probability of finding leads for drug discovery
-
Hann, M. M.; Leach, A. R.; Harper, G. Molecular complexity and its impact on the probability of finding leads for drug discovery J. Chem. Inf. Comput. Sci. 2001, 41, 856-864
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 856-864
-
-
Hann, M.M.1
Leach, A.R.2
Harper, G.3
-
86
-
-
10044246303
-
Design and characterization of libraries of molecular fragments for use in NMR screening against protein targets
-
Baurin, N.; Aboul-Ela, F.; Barril, X.; Davis, B.; Drysdale, M.; Dymock, B.; Finch, H.; Fromont, C.; Richardson, C.; Simmonite, H.; Hubbard, R. E. Design and characterization of libraries of molecular fragments for use in NMR screening against protein targets J. Chem. Inf. Comput. Sci. 2004, 44, 2157-2166
-
(2004)
J. Chem. Inf. 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
Hubbard, R.E.11
-
87
-
-
11144354973
-
Drug-like annotation and duplicate analysis of a 23-supplier chemical database totalling 2.7 million compounds
-
Baurin, N.; Baker, R.; Richardson, C.; Chen, I.; Foloppe, N.; Potter, A.; Jordan, A.; Roughley, S.; Parratt, M.; Greaney, P.; Morley, D.; Hubbard, R. E. Drug-like annotation and duplicate analysis of a 23-supplier chemical database totalling 2.7 million compounds J. Chem. Inf. Comput. Sci. 2004, 44, 643-651
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 643-651
-
-
Baurin, N.1
Baker, R.2
Richardson, C.3
Chen, I.4
Foloppe, N.5
Potter, A.6
Jordan, A.7
Roughley, S.8
Parratt, M.9
Greaney, P.10
Morley, D.11
Hubbard, R.E.12
-
88
-
-
1542426098
-
2D QSAR consensus prediction for high-throughput virtual screening. An application to COX-2 inhibition modeling and screening of the NCI database
-
Baurin, N.; Mozziconacci, J. C.; Arnoult, E.; Chavatte, P.; Marot, C.; Morin-Allory, L. 2D QSAR consensus prediction for high-throughput virtual screening. An application to COX-2 inhibition modeling and screening of the NCI database J. Chem. Inf. Comput. Sci. 2004, 44, 276-285
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 276-285
-
-
Baurin, N.1
Mozziconacci, J.C.2
Arnoult, E.3
Chavatte, P.4
Marot, C.5
Morin-Allory, L.6
-
89
-
-
79960997906
-
Molecular complexity and fragment-based drug discovery: Ten years on
-
Leach, A. R.; Hann, M. M. Molecular complexity and fragment-based drug discovery: ten years on Curr. Opin. Chem. Biol. 2011, 15, 489-496
-
(2011)
Curr. Opin. Chem. Biol.
, vol.15
, pp. 489-496
-
-
Leach, A.R.1
Hann, M.M.2
-
90
-
-
67650924493
-
Design of compound libraries for fragment screening
-
Blomberg, N.; Cosgrove, D. A.; Kenny, P. W.; Kolmodin, K. Design of compound libraries for fragment screening J. Comput. Aided Mol. Des. 2009, 23, 513-525
-
(2009)
J. Comput. Aided Mol. Des.
, vol.23
, pp. 513-525
-
-
Blomberg, N.1
Cosgrove, D.A.2
Kenny, P.W.3
Kolmodin, K.4
-
91
-
-
20444388307
-
Small molecule shape-fingerprints
-
Haigh, J. A.; Pickup, B. T.; Grant, J. A.; Nicholls, A. Small molecule shape-fingerprints J. Chem. Inf. Model. 2005, 45, 673-684
-
(2005)
J. Chem. Inf. Model.
, vol.45
, pp. 673-684
-
-
Haigh, J.A.1
Pickup, B.T.2
Grant, J.A.3
Nicholls, A.4
-
92
-
-
79955566051
-
Route to three-dimensional fragments using diversity-oriented synthesis
-
Hung, A. W.; Ramek, A.; Wang, Y.; Kaya, T.; Wilson, J. A.; Clemons, P. A.; Young, D. W. Route to three-dimensional fragments using diversity-oriented synthesis Proc. Natl. Acad. Sci. U.S.A. 2011, 108, 6799-6804
-
(2011)
Proc. Natl. Acad. Sci. U.S.A.
, vol.108
, pp. 6799-6804
-
-
Hung, A.W.1
Ramek, A.2
Wang, Y.3
Kaya, T.4
Wilson, J.A.5
Clemons, P.A.6
Young, D.W.7
-
93
-
-
70349647710
-
Correction for interference by test samples in high-throughput assays
-
Shapiro, A. B.; Walkup, G. K.; Keating, T. A. Correction for interference by test samples in high-throughput assays J. Biomol. Screen. 2009, 14, 1008-1016
-
(2009)
J. Biomol. Screen.
, vol.14
, pp. 1008-1016
-
-
Shapiro, A.B.1
Walkup, G.K.2
Keating, T.A.3
-
94
-
-
47749106894
-
Stoichiometry and physical chemistry of promiscuous aggregate-based inhibitors
-
Coan, K. E.; Shoichet, B. K. Stoichiometry and physical chemistry of promiscuous aggregate-based inhibitors J. Am. Chem. Soc. 2008, 130, 9606-9612
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 9606-9612
-
-
Coan, K.E.1
Shoichet, B.K.2
-
95
-
-
0019407381
-
On the attribution and additivity of binding energies
-
Jencks, W. P. On the attribution and additivity of binding energies Proc. Natl. Acad. Sci. U.S.A. 1981, 78, 4046-4050
-
(1981)
Proc. Natl. Acad. Sci. U.S.A.
, vol.78
, pp. 4046-4050
-
-
Jencks, W.P.1
-
96
-
-
0029836953
-
Discovering high-affinity ligands for proteins: SAR by NMR
-
Shuker, S. B.; Hajduk, P. J.; Meadows, R. P.; Fesik, S. W. Discovering high-affinity ligands for proteins: SAR by NMR Science 1996, 274, 1531-1534
-
(1996)
Science
, vol.274
, pp. 1531-1534
-
-
Shuker, S.B.1
Hajduk, P.J.2
Meadows, R.P.3
Fesik, S.W.4
-
97
-
-
0028380643
-
Caveat - A Program to Facilitate the Design of Organic- Molecules
-
Lauri, G.; Bartlett, P. A. Caveat-a Program to Facilitate the Design of Organic- Molecules J. Comput.-Aided Mol. Des. 1994, 8, 51-66
-
(1994)
J. Comput.-Aided Mol. Des.
, vol.8
, pp. 51-66
-
-
Lauri, G.1
Bartlett, P.A.2
-
98
-
-
0028282687
-
HOOK: A program for finding novel molecular architectures that satisfy the chemical and steric requirements of a macromolecule binding sites
-
Eisen, M. B.; Wiley, D. C.; Karplus, M.; Hubbard, R. E. HOOK: A program for finding novel molecular architectures that satisfy the chemical and steric requirements of a macromolecule binding sites Proteins 1994, 19, 199-221
-
(1994)
Proteins
, vol.19
, pp. 199-221
-
-
Eisen, M.B.1
Wiley, D.C.2
Karplus, M.3
Hubbard, R.E.4
-
99
-
-
0029965861
-
CONCERTS: Dynamic connection of fragments as an approach to de novo ligand design
-
Pearlman, D.; Murcko, M. CONCERTS: Dynamic connection of fragments as an approach to de novo ligand design J. Med. Chem. 1996, 39, 1651-1663
-
(1996)
J. Med. Chem.
, vol.39
, pp. 1651-1663
-
-
Pearlman, D.1
Murcko, M.2
-
100
-
-
23844449940
-
Computer-based de novo design of drug-like molecules
-
Schneider, G.; Fechner, U. Computer-based de novo design of drug-like molecules Nat. Rev. Drug Discov. 2005, 4, 649-663
-
(2005)
Nat. Rev. Drug Discov.
, vol.4
, pp. 649-663
-
-
Schneider, G.1
Fechner, U.2
-
101
-
-
77949345618
-
Computational approaches for fragment-based and de novo design
-
Loving, K.; Alberts, I.; Sherman, W. Computational approaches for fragment-based and de novo design Curr. Top. Med. Chem. 2010, 10, 14-32
-
(2010)
Curr. Top. Med. Chem.
, vol.10
, pp. 14-32
-
-
Loving, K.1
Alberts, I.2
Sherman, W.3
-
102
-
-
2442647742
-
BREED: Generating novel inhibitors through hybridization of known ligands. Application to CDK2, p38, and HIV protease
-
Pierce, A. C.; Rao, G.; Bemis, G. W. BREED: Generating novel inhibitors through hybridization of known ligands. Application to CDK2, p38, and HIV protease J. Med. Chem. 2004, 47, 2768-2775
-
(2004)
J. Med. Chem.
, vol.47
, pp. 2768-2775
-
-
Pierce, A.C.1
Rao, G.2
Bemis, G.W.3
-
103
-
-
34247232594
-
Recore: A Fast and Versatile Method for Scaffold Hopping Based on Small Molecule Crystal Structure Conformations
-
Maass, P.; Schulz-Gasch, T.; Stahl, M.; Rarey, M. Recore: A Fast and Versatile Method for Scaffold Hopping Based on Small Molecule Crystal Structure Conformations J. Chem. Inf. Model. 2007, 47, 390-399
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 390-399
-
-
Maass, P.1
Schulz-Gasch, T.2
Stahl, M.3
Rarey, M.4
-
104
-
-
52249108519
-
CONFIRM: Connecting fragments found in receptor molecules
-
Thompson, D. C.; Denny, R. A.; Nilakantan, R.; Humblet, C.; Joseph-McCarthy, D.; Feyfant, E. CONFIRM: connecting fragments found in receptor molecules J. Comput. Aided Mol. Des. 2008, 22, 761-772
-
(2008)
J. Comput. Aided Mol. Des.
, vol.22
, pp. 761-772
-
-
Thompson, D.C.1
Denny, R.A.2
Nilakantan, R.3
Humblet, C.4
Joseph-Mccarthy, D.5
Feyfant, E.6
-
105
-
-
42149174453
-
Fragment-based de novo ligand design by multiobjective evolutionary optimization
-
Dey, F.; Caflisch, A. Fragment-based de novo ligand design by multiobjective evolutionary optimization J. Chem. Inf. Model. 2008, 48, 679-690
-
(2008)
J. Chem. Inf. Model.
, vol.48
, pp. 679-690
-
-
Dey, F.1
Caflisch, A.2
-
106
-
-
65249116422
-
Computational fragment-based approach at PDB scale by protein local similarity
-
Moriaud, F.; Doppelt-Azeroual, O.; Martin, L.; Oguievetskaia, K.; Koch, K.; Vorotyntsev, A.; Adcock, S. A.; Delfaud, F. Computational fragment-based approach at PDB scale by protein local similarity J. Chem. Inf. Model. 2009, 49, 280-294
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 280-294
-
-
Moriaud, F.1
Doppelt-Azeroual, O.2
Martin, L.3
Oguievetskaia, K.4
Koch, K.5
Vorotyntsev, A.6
Adcock, S.A.7
Delfaud, F.8
-
107
-
-
33144470698
-
Application of fragment screening and fragment linking to the discovery of novel thrombin inhibitors
-
Howard, N.; Abell, C.; Blakemore, W.; Chessari, G.; Congreve, M.; Howard, S.; Jhoti, H.; Murray, C. W.; Seavers, L. C. A.; van Montfort, R. L. Application of fragment screening and fragment linking to the discovery of novel thrombin inhibitors J. Med. Chem. 2006, 49, 1346-1355
-
(2006)
J. Med. Chem.
, vol.49
, pp. 1346-1355
-
-
Howard, N.1
Abell, C.2
Blakemore, W.3
Chessari, G.4
Congreve, M.5
Howard, S.6
Jhoti, H.7
Murray, C.W.8
Seavers, L.C.A.9
Van Montfort, R.L.10
-
108
-
-
60549088370
-
Fragment-Based Discovery of the Pyrazol-4-yl Urea (AT9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity
-
Howard, S.; Berdini, V.; Boulstridge, J. A.; Carr, M. G.; Cross, D. M.; Curry, J.; Devine, L. A.; Early, T. R.; Fazal, L.; Gill, A. L.; Heathcote, M.; Maman, S.; Matthews, J. E.; McMenamin, R. L.; Navarro, E. F.; OBrien, M. A.; OReilly, M.; Rees, D. C.; Reule, M.; Tisi, D.; Williams, G.; Vinkovic, M.; Wyatt, P. G. Fragment-Based Discovery of the Pyrazol-4-yl Urea (AT9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity J. Med. Chem. 2009, 52, 379-388
-
(2009)
J. Med. Chem.
, vol.52
, pp. 379-388
-
-
Howard, S.1
Berdini, V.2
Boulstridge, J.A.3
Carr, M.G.4
Cross, D.M.5
Curry, J.6
Devine, L.A.7
Early, T.R.8
Fazal, L.9
Gill, A.L.10
Heathcote, M.11
Maman, S.12
Matthews, J.E.13
McMenamin, R.L.14
Navarro, E.F.15
Obrien, M.A.16
Oreilly, M.17
Rees, D.C.18
Reule, M.19
Tisi, D.20
Williams, G.21
Vinkovic, M.22
Wyatt, P.G.23
more..
-
109
-
-
57749117141
-
Fragment-based discovery of JAK-2 inhibitors
-
Antonysamy, S.; Hirst, G.; Park, F.; Sprengeler, P.; Stappenbeck, F.; Steensma, R.; Wilson, M.; Wong, M. Fragment-based discovery of JAK-2 inhibitors Bioorg. Med. Chem. Lett. 2009, 19, 279-282
-
(2009)
Bioorg. Med. Chem. Lett.
, vol.19
, pp. 279-282
-
-
Antonysamy, S.1
Hirst, G.2
Park, F.3
Sprengeler, P.4
Stappenbeck, F.5
Steensma, R.6
Wilson, M.7
Wong, M.8
-
110
-
-
68549115383
-
Combining hit identification strategies: Fragment-based and in silico approaches to orally active 2-aminothieno[2,3-d]pyrimidine inhibitors of the Hsp90 molecular chaperone
-
Brough, P. A.; Barril, X.; Borgognoni, J.; Chene, P.; Davies, N. G.; Davis, B.; Drysdale, M. J.; Dymock, B.; Eccles, S. A.; Garcia-Echeverria, C.; Fromont, C.; Hayes, A.; Hubbard, R. E.; Jordan, A. M.; Jensen, M. R.; Massey, A.; Merrett, A.; Padfield, A.; Parsons, R.; Radimerski, T.; Raynaud, F. I.; Robertson, A.; Roughley, S. D.; Schoepfer, J.; Simmonite, H.; Sharp, S. Y.; Surgenor, A.; Valenti, M.; Walls, S.; Webb, P.; Wood, M.; Workman, P.; Wright, L. Combining hit identification strategies: fragment-based and in silico approaches to orally active 2-aminothieno[2,3-d]pyrimidine inhibitors of the Hsp90 molecular chaperone J. Med. Chem. 2009, 52, 4794-4809
-
(2009)
J. Med. Chem.
, vol.52
, pp. 4794-4809
-
-
Brough, P.A.1
Barril, X.2
Borgognoni, J.3
Chene, P.4
Davies, N.G.5
Davis, B.6
Drysdale, M.J.7
Dymock, B.8
Eccles, S.A.9
Garcia-Echeverria, C.10
Fromont, C.11
Hayes, A.12
Hubbard, R.E.13
Jordan, A.M.14
Jensen, M.R.15
Massey, A.16
Merrett, A.17
Padfield, A.18
Parsons, R.19
Radimerski, T.20
Raynaud, F.I.21
Robertson, A.22
Roughley, S.D.23
Schoepfer, J.24
Simmonite, H.25
Sharp, S.Y.26
Surgenor, A.27
Valenti, M.28
Walls, S.29
Webb, P.30
Wood, M.31
Workman, P.32
Wright, L.33
more..
-
111
-
-
37849043411
-
Application of fragment-based lead generation to the discovery of novel, cyclic amidine beta-secretase inhibitors with nanomolar potency, cellular activity, and high ligand efficiency
-
Edwards, P. D.; Albert, J. S.; Sylvester, M.; Aharony, D.; Andisik, D.; Callaghan, O.; Campbell, J. B.; Carr, R. A.; Chessari, G.; Congreve, M.; Frederickson, M.; Folmer, R. H.; Geschwindner, S.; Koether, G.; Kolmodin, K.; Krumrine, J.; Mauger, R. C.; Murray, C. W.; Olsson, L. L.; Patel, S.; Spear, N.; Tian, G. Application of fragment-based lead generation to the discovery of novel, cyclic amidine beta-secretase inhibitors with nanomolar potency, cellular activity, and high ligand efficiency J. Med. Chem. 2007, 50, 5912-5925
-
(2007)
J. Med. Chem.
, vol.50
, pp. 5912-5925
-
-
Edwards, P.D.1
Albert, J.S.2
Sylvester, M.3
Aharony, D.4
Andisik, D.5
Callaghan, O.6
Campbell, J.B.7
Carr, R.A.8
Chessari, G.9
Congreve, M.10
Frederickson, M.11
Folmer, R.H.12
Geschwindner, S.13
Koether, G.14
Kolmodin, K.15
Krumrine, J.16
Mauger, R.C.17
Murray, C.W.18
Olsson, L.L.19
Patel, S.20
Spear, N.21
Tian, G.22
more..
-
112
-
-
37848998796
-
Discovery of a novel warhead against beta-secretase through fragment-based lead generation
-
Geschwindner, S.; Olsson, L. L.; Albert, J. S.; Deinum, J.; Edwards, P. D.; de Beer, T.; Folmer, R. H. Discovery of a novel warhead against beta-secretase through fragment-based lead generation J. Med. Chem. 2007, 50, 5903-5911
-
(2007)
J. Med. Chem.
, vol.50
, pp. 5903-5911
-
-
Geschwindner, S.1
Olsson, L.L.2
Albert, J.S.3
Deinum, J.4
Edwards, P.D.5
De Beer, T.6
Folmer, R.H.7
-
113
-
-
84863393500
-
Pyrrolamide DNA gyrase inhibitors: Fragment-based nuclear magnetic resonance screening to identify antibacterial agents
-
Eakin, A. E.; Green, O.; Hales, N.; Walkup, G. K.; Bist, S.; Singh, A.; Mullen, G.; Bryant, J.; Embrey, K.; Gao, N.; Breeze, A.; Timms, D.; Andrews, B.; Uria-Nickelsen, M.; Demeritt, J.; Loch, J. T., 3rd; Hull, K.; Blodgett, A.; Illingworth, R. N.; Prince, B.; Boriack-Sjodin, P. A.; Hauck, S.; MacPherson, L. J.; Ni, H.; Sherer, B. Pyrrolamide DNA gyrase inhibitors: fragment-based nuclear magnetic resonance screening to identify antibacterial agents Antimicrob. Agents Chemother. 2012, 56, 1240-1246
-
(2012)
Antimicrob. Agents Chemother.
, vol.56
, pp. 1240-1246
-
-
Eakin, A.E.1
Green, O.2
Hales, N.3
Walkup, G.K.4
Bist, S.5
Singh, A.6
Mullen, G.7
Bryant, J.8
Embrey, K.9
Gao, N.10
Breeze, A.11
Timms, D.12
Andrews, B.13
Uria-Nickelsen, M.14
Demeritt, J.15
Hull, K.16
Blodgett, A.17
Illingworth, R.N.18
Prince, B.19
Boriack-Sjodin, P.A.20
Hauck, S.21
Macpherson, L.J.22
Ni, H.23
Sherer, B.24
more..
-
115
-
-
80051798254
-
Fragment-based lead discovery: Challenges and opportunities
-
Sun, C.; Petros, A. M.; Hajduk, P. J. Fragment-based lead discovery: challenges and opportunities J. Comput. Aided Mol. Des. 2011, 25, 607-610
-
(2011)
J. Comput. Aided Mol. Des.
, vol.25
, pp. 607-610
-
-
Sun, C.1
Petros, A.M.2
Hajduk, P.J.3
-
116
-
-
79952255911
-
Drug discovery: A question of library design
-
Hajduk, P. J.; Galloway, W. R.; Spring, D. R. Drug discovery: A question of library design Nature 2011, 470, 42-43
-
(2011)
Nature
, vol.470
, pp. 42-43
-
-
Hajduk, P.J.1
Galloway, W.R.2
Spring, D.R.3
-
117
-
-
84896971204
-
-
Lahiri, S. D. unpublished work
-
Lahiri, S. D. unpublished work.
-
-
-
-
118
-
-
84897004958
-
-
McLaughlin, R.E.; Patten, A.; Fleming, P. R.; Eyermann, C. J.; Spadola, L.; Kern, G.; Joseph-McCarthy, D. unpublished work
-
McLaughlin, R.E.; Patten, A.; Fleming, P. R.; Eyermann, C. J.; Spadola, L.; Kern, G.; Joseph-McCarthy, D. unpublished work.
-
-
-
-
119
-
-
33646855259
-
-
Accelrys, San Diego, CA
-
Pipeline Pilot; Accelrys, San Diego, CA, 2010.
-
(2010)
Pipeline Pilot
-
-
-
120
-
-
84896984026
-
-
OpenEye Scientific Software, Santa Fe, NM
-
ROCS; OpenEye Scientific Software, Santa Fe, NM, 2010.
-
(2010)
ROCS
-
-
-
121
-
-
84896990663
-
-
Schrodinger, Inc. New York, NY
-
Glide; Schrodinger, Inc., New York, NY, 2010.
-
(2010)
Glide
-
-
-
122
-
-
84896993926
-
-
Boston De Novo Design, Boston, MA
-
Allegrow; Boston De Novo Design, Boston, MA, 2009.
-
(2009)
Allegrow
-
-
-
123
-
-
84897011997
-
-
Chemical Computing Group, Montreal, Canada
-
MOE; Chemical Computing Group, Montreal, Canada, 2011.
-
(2011)
MOE
-
-
-
124
-
-
84897004830
-
-
OpenEye, Santa Fe, NM
-
BROOD; OpenEye, Santa Fe, NM, 2011.
-
(2011)
BROOD
-
-
|