-
1
-
-
8844263008
-
Docking and scoring in virtual screening for drug discovery: Methods and applications
-
Kitchen, D. B.; Decornez, H.; Furr, J. R.; Bajorath, J. Docking and scoring in virtual screening for drug discovery: Methods and applications Nat. Rev. Drug Discovery 2004, 3, 935-949
-
(2004)
Nat. Rev. Drug Discovery
, vol.3
, pp. 935-949
-
-
Kitchen, D.B.1
Decornez, H.2
Furr, J.R.3
Bajorath, J.4
-
2
-
-
77954787493
-
De novo design: Balancing novelty and confined chemical space
-
Kutchukian, P. S.; Shakhnovich, E. I. De novo design: balancing novelty and confined chemical space Expert Opin. Drug Discovery 2010, 5, 789-812
-
(2010)
Expert Opin. Drug Discovery
, vol.5
, pp. 789-812
-
-
Kutchukian, P.S.1
Shakhnovich, E.I.2
-
4
-
-
85084247357
-
High-throughput screening for drug discovery
-
Broach, J. R.; Thorner, J. High-throughput screening for drug discovery Nature 1996, 384, 14-16
-
(1996)
Nature
, vol.384
, pp. 14-16
-
-
Broach, J.R.1
Thorner, J.2
-
5
-
-
69249218864
-
Design, synthesis and selection of DNA-encoded small-molecule libraries
-
Clark, M. A.; Acharya, R. A.; Arico-Muendel, C. C.; Belyanskaya, S. L.; Benjamin, D. R.; Carlson, N. R.; Centrella, P. A.; Chiu, C. H.; Creaser, S. P.; Cuozzo, J. W.; Davie, C. P.; Ding, Y.; Franklin, G. J.; Franzen, K. D.; Gefter, M. L.; Hale, S. P.; Hansen, N. J. V.; Israel, D. I.; Jiang, J.; Kavarana, M. J.; Kelley, M. S.; Kollmann, C. S.; Li, F.; Lind, K.; Mataruse, S.; Medeiros, P. F.; Messer, J. A.; Myers, P.; O'Keefe, H.; Oliff, M. C.; Rise, C. E.; Satz, A. L.; Skinner, S. R.; Svendsen, J. L.; Tang, L.; van Vloten, K.; Wagner, R. W.; Yao, G.; Zhao, B.; Morgan, B. A. Design, synthesis and selection of DNA-encoded small-molecule libraries Nat. Chem. Biol. 2009, 5, 647-654
-
(2009)
Nat. Chem. Biol.
, vol.5
, pp. 647-654
-
-
Clark, M.A.1
Acharya, R.A.2
Arico-Muendel, C.C.3
Belyanskaya, S.L.4
Benjamin, D.R.5
Carlson, N.R.6
Centrella, P.A.7
Chiu, C.H.8
Creaser, S.P.9
Cuozzo, J.W.10
Davie, C.P.11
Ding, Y.12
Franklin, G.J.13
Franzen, K.D.14
Gefter, M.L.15
Hale, S.P.16
Hansen, N.J.V.17
Israel, D.I.18
Jiang, J.19
Kavarana, M.J.20
Kelley, M.S.21
Kollmann, C.S.22
Li, F.23
Lind, K.24
Mataruse, S.25
Medeiros, P.F.26
Messer, J.A.27
Myers, P.28
O'Keefe, H.29
Oliff, M.C.30
Rise, C.E.31
Satz, A.L.32
Skinner, S.R.33
Svendsen, J.L.34
Tang, L.35
Van Vloten, K.36
Wagner, R.W.37
Yao, G.38
Zhao, B.39
Morgan, B.A.40
more..
-
6
-
-
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
-
7
-
-
84876590968
-
-
Ed. American Chemical Society: Washington, DC.
-
Library Design, Search Methods, and Applications of Fragment-Based Drug Design; Bienstock, R. J., Ed.; American Chemical Society: Washington, DC, 2011.
-
(2011)
Library Design, Search Methods, and Applications of Fragment-Based Drug Design
-
-
Bienstock, R.J.1
-
8
-
-
84874414338
-
Fragment-based lead discovery grows up
-
Baker, M. Fragment-based lead discovery grows up Nat. Rev. Drug Discovery 2013, 12, 5-7
-
(2013)
Nat. Rev. Drug Discovery
, vol.12
, pp. 5-7
-
-
Baker, M.1
-
9
-
-
34447548576
-
Ligand efficiency indices for effective drug discovery
-
Abad-Zapatero, C. Ligand efficiency indices for effective drug discovery Expert Opin. Drug Discovery 2007, 2, 469-488
-
(2007)
Expert Opin. Drug Discovery
, vol.2
, pp. 469-488
-
-
Abad-Zapatero, C.1
-
10
-
-
84875727654
-
How fragments are optimized? A retrospective analysis of 145 fragment optimizations
-
Ferenczy, G. G.; Keseru, G. M. How fragments are optimized? A retrospective analysis of 145 fragment optimizations J. Med. Chem. 2013, 56, 2478-2486
-
(2013)
J. Med. Chem.
, vol.56
, pp. 2478-2486
-
-
Ferenczy, G.G.1
Keseru, G.M.2
-
11
-
-
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
-
12
-
-
77952772341
-
Extended-connectivity fingerprints
-
Rogers, D.; Hahn, M. Extended-connectivity fingerprints J. Chem. Inf. Model. 2010, 50, 742-754
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 742-754
-
-
Rogers, D.1
Hahn, M.2
-
14
-
-
84865227014
-
Rethinking molecular similarity: Comparing compounds on the basis of biological activity
-
Petrone, P.; Simms, B.; Nigsch, F.; Lounkine, E.; Kutchukian, P.; Deng, Z.; Davies, J. W.; Jenkins, J. L.; Glick, M. Rethinking molecular similarity: Comparing compounds on the basis of biological activity ACS Chem. Biol. 2012, 17, 1399-1409
-
(2012)
ACS Chem. Biol.
, vol.17
, pp. 1399-1409
-
-
Petrone, P.1
Simms, B.2
Nigsch, F.3
Lounkine, E.4
Kutchukian, P.5
Deng, Z.6
Davies, J.W.7
Jenkins, J.L.8
Glick, M.9
-
15
-
-
84875476802
-
Bioturbo similarity searching: Combining chemical and biological similarity to discover structurally diverse bioactive molecules
-
Wassermann, A. M.; Lounkine, E.; Glick, M. Bioturbo similarity searching: combining chemical and biological similarity to discover structurally diverse bioactive molecules J. Chem. Inf. Model. 2013, 53, 692-703
-
(2013)
J. Chem. Inf. Model.
, vol.53
, pp. 692-703
-
-
Wassermann, A.M.1
Lounkine, E.2
Glick, M.3
-
16
-
-
0037032835
-
The protein kinase complement of the human genome
-
Manning, G.; Whyte, D. B.; Martinez, R.; Hunter, T.; Sudarsanam, S. The protein kinase complement of the human genome Science 2002, 298, 1912-1934
-
(2002)
Science
, vol.298
, pp. 1912-1934
-
-
Manning, G.1
Whyte, D.B.2
Martinez, R.3
Hunter, T.4
Sudarsanam, S.5
-
17
-
-
0029894013
-
The properties of known drugs. 1. Molecular frameworks
-
Bemis, G. W.; Murcko, M. A. The properties of known drugs. 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
-
19
-
-
5344244908
-
Chemical similarity searching
-
Willett, P. Chemical similarity searching J. Chem. Inf. Comput. Sci. 1998, 38, 983-996
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 983-996
-
-
Willett, P.1
-
20
-
-
84862192766
-
ChEMBL: A large-scale bioactivity database for drug discovery
-
Gaulton, A.; Bellis, L. J.; Bento, A. P.; Chambers, J.; Davies, M.; Hersey, A.; Light, Y.; McGlinchey, S.; Michalovich, D.; Al-Lazikani, B.; Overington, J. P. ChEMBL: A large-scale bioactivity database for drug discovery Nucleic Acids Res. 2012, 40, D1100-D1107
-
(2012)
Nucleic Acids Res.
, vol.40
-
-
Gaulton, A.1
Bellis, L.J.2
Bento, A.P.3
Chambers, J.4
Davies, M.5
Hersey, A.6
Light, Y.7
McGlinchey, S.8
Michalovich, D.9
Al-Lazikani, B.10
Overington, J.P.11
-
22
-
-
77950560159
-
An analysis of the binding efficiencies of drugs and their leads in successful drug discovery programs
-
Perola, E. An analysis of the binding efficiencies of drugs and their leads in successful drug discovery programs J. Med. Chem. 2010, 53, 2986-2997
-
(2010)
J. Med. Chem.
, vol.53
, pp. 2986-2997
-
-
Perola, E.1
-
23
-
-
33749011163
-
The NCI60 human tumour cell line anticancer drug screen
-
Shoemaker, R. H. The NCI60 human tumour cell line anticancer drug screen Nat. Rev. Cancer 2006, 6, 813-823
-
(2006)
Nat. Rev. Cancer
, vol.6
, pp. 813-823
-
-
Shoemaker, R.H.1
-
24
-
-
78649633211
-
PubChem as a public resource for drug discovery
-
Li, Q.; Cheng, T.; Wang, Y.; Bryant, S. H. PubChem as a public resource for drug discovery Drug Discovery Today 2010, 15, 1052-1057
-
(2010)
Drug Discovery Today
, vol.15
, pp. 1052-1057
-
-
Li, Q.1
Cheng, T.2
Wang, Y.3
Bryant, S.H.4
-
25
-
-
84887912741
-
-
Lilly Open Innovation Drug Discovery Home Page. (accessed September 24).
-
Lilly Open Innovation Drug Discovery Home Page. https://openinnovation. lilly.com/dd/ (accessed September 24, 2013).
-
(2013)
-
-
-
26
-
-
84887859404
-
-
Harvard Medical School Library of Integrated Network-Based Cellular Signatures Home Page. (accessed September 24).
-
Harvard Medical School Library of Integrated Network-Based Cellular Signatures Home Page. http://lincs.hms.harvard.edu/ (accessed September 24, 2013).
-
(2013)
-
-
-
27
-
-
33646855259
-
-
version 8.0; Accelrys Software Inc. San Diego, CA.
-
Pipeline Pilot, version 8.0; Accelrys Software Inc.: San Diego, CA.
-
Pipeline Pilot
-
-
-
28
-
-
77950571108
-
New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays
-
Baell, J. B.; Holloway, G. A. New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays J. Med. Chem. 2010, 53, 2719-2740
-
(2010)
J. Med. Chem.
, vol.53
, pp. 2719-2740
-
-
Baell, J.B.1
Holloway, G.A.2
-
29
-
-
79959684144
-
C-H functionalization of 1,4-napthoquinone by oxidative coupling with anilines in the presence of a catalytic quantity of copper(III) acetate
-
Lisboa, C. d. S.; Santos, V. G.; Vaz, B. G.; de Lucas, N. C.; Eberlin, M. N.; Garden, S. J. C-H functionalization of 1,4-napthoquinone by oxidative coupling with anilines in the presence of a catalytic quantity of copper(III) acetate J. Org. Chem. 2011, 76, 5264-5273
-
(2011)
J. Org. Chem.
, vol.76
, pp. 5264-5273
-
-
Lisboa D. C, S.1
Santos, V.G.2
Vaz, B.G.3
De Lucas, N.C.4
Eberlin, M.N.5
Garden, S.J.6
-
30
-
-
36849004821
-
Unraveling the hidden catalytic activity of vertebrate class IIa histone deacetylases
-
Lahm, A.; Paolini, C.; Pallaoro, M.; Nardi, M. C.; Jones, P.; Neddermann, P.; Sambucini, S.; Bottomley, M. J.; Lo Surdo, P.; Carfi, A.; Koch, U.; De Francesco, R.; Steinkühler, C.; Gallinari, P. Unraveling the hidden catalytic activity of vertebrate class IIa histone deacetylases Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 17335-17340
-
(2007)
Proc. Natl. Acad. Sci. U.S.A.
, vol.104
, pp. 17335-17340
-
-
Lahm, A.1
Paolini, C.2
Pallaoro, M.3
Nardi, M.C.4
Jones, P.5
Neddermann, P.6
Sambucini, S.7
Bottomley, M.J.8
Lo Surdo, P.9
Carfi, A.10
Koch, U.11
De Francesco, R.12
Steinkühler, C.13
Gallinari, P.14
|