-
1
-
-
0024239320
-
Methods for Drug Discovery: Development of Potent, Selective, Orally Effective Cholecystokinin Antagonists
-
Evans, B. E.; Rittle, K. E.; Bock, M. G.; DiPardo, R. M.; Freidinger, R. M.; Whitter, W. L.; Lundell, G. F.; Veber, D. F.; Anderson, P. S. Methods for Drug Discovery: Development of Potent, Selective, Orally Effective Cholecystokinin Antagonists J. Med. Chem. 1988, 31, 2235-2246
-
(1988)
J. Med. Chem.
, vol.31
, pp. 2235-2246
-
-
Evans, B.E.1
Rittle, K.E.2
Bock, M.G.3
Dipardo, R.M.4
Freidinger, R.M.5
Whitter, W.L.6
Lundell, G.F.7
Veber, D.F.8
Anderson, P.S.9
-
2
-
-
0042121318
-
Medicinal Chemistry of Target Family-Directed Masterkeys
-
Müller, G. Medicinal Chemistry of Target Family-Directed Masterkeys Drug Discovery Today 2003, 8, 681-691
-
(2003)
Drug Discovery Today
, vol.8
, pp. 681-691
-
-
Müller, G.1
-
3
-
-
80052002666
-
Bajorath. Lessons Learned from Molecular Scaffold Analysis
-
Hu, Y.; Stumpfe, D. Bajorath. Lessons Learned from Molecular Scaffold Analysis J. Chem. Inf. Model. 2011, 51, 1743-1752
-
(2011)
J. Chem. Inf. Model.
, vol.51
, pp. 1743-1752
-
-
Hu, Y.1
Stumpfe, D.2
-
4
-
-
0032058905
-
RECAP-Retrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry
-
Lewell, X. Q.; Judd, D. B.; Watson, S. P.; Hann, M. M. RECAP-Retrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry J. Chem. Inf. Comput. Sci. 1998, 38, 511-522
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 511-522
-
-
Lewell, X.Q.1
Judd, D.B.2
Watson, S.P.3
Hann, M.M.4
-
5
-
-
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
-
6
-
-
0000106154
-
Algorithm for Naming Molecular Equivalence Classes Represented by Labeled Pseudographs
-
Xu, Y.-J.; Johnson, M. Algorithm for Naming Molecular Equivalence Classes Represented by Labeled Pseudographs J. Chem. Inf. Comput. Sci. 2001, 41, 181-185
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 181-185
-
-
Xu, Y.-J.1
Johnson, M.2
-
8
-
-
84872243145
-
Tyrosine Kinase Inhibitors: Views of Selectivity, Sensitivity, and Clinical Performance
-
Levitzki, A. Tyrosine Kinase Inhibitors: Views of Selectivity, Sensitivity, and Clinical Performance Annu. Rev. Pharmacol. Toxicol. 2013, 53, 161-185
-
(2013)
Annu. Rev. Pharmacol. Toxicol.
, vol.53
, pp. 161-185
-
-
Levitzki, A.1
-
9
-
-
19744365702
-
A Small Molecule-Kinase Interaction Map for Clinical Kinase Inhibitors
-
Fabian, M. A.; Biggs, W. H., III; Treiber, D. K.; Atteridge, C. E.; Azimioara, M. D.; Benedetti, M. G.; Carter, T. A.; Ciceri, P.; Edeen, P. T.; Floyd, M.; Ford, J. M.; Galvin, M.; Gerlach, J. L.; Grotzfeld, R. M.; Herrgard, S.; Insko, D. E.; Insko, M. A.; Lai, A. G.; Lélias, J. M.; Mehta, S. A.; Milanov, Z. V.; Velasco, A. M.; Wodicka, L. M.; Patel, H. K.; Zarrinkar, P. P.; Lockhart, D. J. A Small Molecule-Kinase Interaction Map for Clinical Kinase Inhibitors Nature Biotechnol. 2005, 23, 329-336
-
(2005)
Nature Biotechnol.
, vol.23
, pp. 329-336
-
-
Fabian, M.A.1
Biggs, H.W.2
Treiber, D.K.3
Atteridge, C.E.4
Azimioara, M.D.5
Benedetti, M.G.6
Carter, T.A.7
Ciceri, P.8
Edeen, P.T.9
Floyd, M.10
Ford, J.M.11
Galvin, M.12
Gerlach, J.L.13
Grotzfeld, R.M.14
Herrgard, S.15
Insko, D.E.16
Insko, M.A.17
Lai, A.G.18
Lélias, J.M.19
Mehta, S.A.20
Milanov, Z.V.21
Velasco, A.M.22
Wodicka, L.M.23
Patel, H.K.24
Zarrinkar, P.P.25
Lockhart, D.J.26
more..
-
10
-
-
79952921586
-
Navigating the Kinome
-
Metz, J. T.; Johnson, E. F.; Soni, N. B.; Merta, P. J.; Kifle, L.; Hajduk, P. J. Navigating the Kinome Nature Chem. Biol. 2011, 7, 200-202
-
(2011)
Nature Chem. Biol.
, vol.7
, pp. 200-202
-
-
Metz, J.T.1
Johnson, E.F.2
Soni, N.B.3
Merta, P.J.4
Kifle, L.5
Hajduk, P.J.6
-
11
-
-
84891762026
-
The ChEMBL Bioactivity Database: An Update
-
Bento, A. P.; Gaulton, A.; Hersey, A.; Bellis, L. J.; Chambers, J.; Davies, M.; Krüger, F. A.; Light, Y.; Mak, L.; McGlinchey, S.; Nowotka, M.; Papadatos, G.; Santos, R.; Overington, J. P. The ChEMBL Bioactivity Database: An Update Nucleic Acids Res. 2014, 42, D1083-D1090
-
(2014)
Nucleic Acids Res.
, vol.42
, pp. 1083-D1090
-
-
Bento, A.P.1
Gaulton, A.2
Hersey, A.3
Bellis, L.J.4
Chambers, J.5
Davies, M.6
Krüger, F.A.7
Light, Y.8
Mak, L.9
McGlinchey, S.10
Nowotka, M.11
Papadatos, G.12
Santos, R.13
Overington, J.P.14
-
12
-
-
84860833500
-
UniProt Consortium. Reorganizing the Protein Space at the Universal Protein Resource (UniProt)
-
UniProt Consortium. Reorganizing the Protein Space at the Universal Protein Resource (UniProt). Nucleic Acids Res. 2012, 40, D142-D148.
-
(2012)
Nucleic Acids Res.
, vol.40
, pp. 142-D148
-
-
-
13
-
-
0037032835
-
The Protein Kinase Complement of the Human Genome
-
Manning, G.; Whyte, D.; 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.2
Martinez, R.3
Hunter, T.4
Sudarsanam, S.5
-
14
-
-
85016377807
-
Structure Modification in Chemical Databases
-
In; Oprea, T. I. Wiley-VCH: Weinheim, Germany
-
Kenny, P. W.; Sadowski, J. Structure Modification in Chemical Databases. In Chemoinformatics in Drug Discovery; Oprea, T. I., Ed.; Wiley-VCH: Weinheim, Germany, 2004; pp 271-285.
-
(2004)
Chemoinformatics in Drug Discovery
, pp. 271-285
-
-
Kenny, P.W.1
Sadowski, J.2
-
15
-
-
77949848865
-
Computationally Efficient Algorithm to Identify Matched Molecular Pairs (MMPs) in Large Data Sets
-
Hussain, J.; Rea, C. Computationally Efficient Algorithm to Identify Matched Molecular Pairs (MMPs) in Large Data Sets J. Chem. Inf. Model. 2010, 50, 339-348
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 339-348
-
-
Hussain, J.1
Rea, C.2
-
16
-
-
84861503290
-
MMP-Cliffs: Systematic Identification of Activity Cliffs on the Basis of Matched Molecular Pairs
-
Hu, X.; Hu, Y.; Vogt, M.; Stumpfe, D.; Bajorath, J. MMP-Cliffs: Systematic Identification of Activity Cliffs on the Basis of Matched Molecular Pairs J. Chem. Inf. Model. 2012, 52, 1138-1145
-
(2012)
J. Chem. Inf. Model.
, vol.52
, pp. 1138-1145
-
-
Hu, X.1
Hu, Y.2
Vogt, M.3
Stumpfe, D.4
Bajorath, J.5
-
17
-
-
84920989878
-
-
version 1.7.7; OpenEye Scientific Software, Inc. Santa Fe, NM.
-
OEChem, version 1.7.7; OpenEye Scientific Software, Inc.: Santa Fe, NM, 2012; http://www.eyesopen.com.
-
(2012)
OEChem
-
-
-
18
-
-
84895557543
-
Many Drugs Contain Unique Scaffolds with Varying Structural Relationships to Scaffolds of Currently Available Bioactive Compounds
-
Hu, Y.; Bajorath, J. Many Drugs Contain Unique Scaffolds with Varying Structural Relationships to Scaffolds of Currently Available Bioactive Compounds Eur. J. Med. Chem. 2014, 76, 427-434
-
(2014)
Eur. J. Med. Chem.
, vol.76
, pp. 427-434
-
-
Hu, Y.1
Bajorath, J.2
-
19
-
-
84879892154
-
Compound Promiscuity-What Can We Learn from Current Data
-
Hu, Y.; Bajorath, J. Compound Promiscuity-What Can We Learn From Current Data Drug Discovery Today 2013, 18, 644-650
-
(2013)
Drug Discovery Today
, vol.18
, pp. 644-650
-
-
Hu, Y.1
Bajorath, J.2
-
20
-
-
0242490780
-
Cytoscape: A Software Environment for Integrated Models of Biomolecular Interaction Networks
-
Shannon, P.; Markiel, A.; Ozier, O.; Baliga, N. S.; Wang, J. T.; Ramage, D.; Amin, N.; Schwikowski, B.; Ideker, T. Cytoscape: a Software Environment for Integrated Models of Biomolecular Interaction Networks Genome Res. 2003, 13, 2498-2504
-
(2003)
Genome Res.
, vol.13
, pp. 2498-2504
-
-
Shannon, P.1
Markiel, A.2
Ozier, O.3
Baliga, N.S.4
Wang, J.T.5
Ramage, D.6
Amin, N.7
Schwikowski, B.8
Ideker, T.9
-
21
-
-
84920848441
-
Current Compound Coverage of the Kinome
-
DOI.
-
Hu, Y.; Furtmann, N.; Bajorath, J. Current Compound Coverage of the Kinome. J. Med. Chem., 2014, DOI 10.1021/jm5008159.
-
(2014)
J. Med. Chem.
-
-
Hu, Y.1
Furtmann, N.2
Bajorath, J.3
-
22
-
-
84890826603
-
Matched Molecular Pairs Derived by Retrosynthetic Fragmentation
-
de la Vega de León, A.; Bajorath, J. Matched Molecular Pairs Derived by Retrosynthetic Fragmentation Med. Chem. Commun. 2014, 5, 64-67
-
(2014)
Med. Chem. Commun.
, vol.5
, pp. 64-67
-
-
De La Vega De León, A.1
Bajorath, J.2
-
23
-
-
84903208494
-
Exploration of Type II Binding Mode: A Privileged Approach for Kinase Inhibitor Focused Drug Discovery?
-
Zhao, Z.; Wu, H.; Wang, L.; Liu, Y.; Knapp, S.; Liu, Q.; Gray, N. S. Exploration of Type II Binding Mode: A Privileged Approach for Kinase Inhibitor Focused Drug Discovery? ACS Chem. Biol. 2014, 9, 1230-1241
-
(2014)
ACS Chem. Biol.
, vol.9
, pp. 1230-1241
-
-
Zhao, Z.1
Wu, H.2
Wang, L.3
Liu, Y.4
Knapp, S.5
Liu, Q.6
Gray, N.S.7
-
24
-
-
84920963333
-
Kinase Inhibitors and Scaffolds
-
DOI.
-
Hu, Y.; Bajorath, J. Kinase Inhibitors and Scaffolds. ZENODO, 2014; DOI: 10.5281/zenodo.11573.
-
(2014)
ZENODO
-
-
Hu, Y.1
Bajorath, J.2
|