-
2
-
-
84878819558
-
AGC protein kinases: From structural mechanism of regulation to allosteric drug development for the treatment of human diseases
-
Arencibia JM, Pastor-Flores D, Bauer AF, Schulze JO, Biondi RM (2013) AGC protein kinases: from structural mechanism of regulation to allosteric drug development for the treatment of human diseases. Biochim Biophys Acta 1834:1302-1321
-
(2013)
Biochim Biophys Acta
, vol.1834
, pp. 1302-1321
-
-
Arencibia, J.M.1
Pastor-Flores, D.2
Bauer, A.F.3
Schulze, J.O.4
Biondi, R.M.5
-
3
-
-
84872515516
-
Kinase drug discovery-what's next in the field
-
Cohen P, Alessi DR (2013) Kinase drug discovery-what's next in the field? ACS Chem Biol 8:96-104
-
(2013)
ACS Chem Biol
, vol.8
, pp. 96-104
-
-
Cohen, P.1
Alessi, D.R.2
-
4
-
-
0037032835
-
The protein kinase complement of the human genome
-
Manning G, Whyte DB, Martinez R, Hunter T, Sudarsanam S (2002) The protein kinase complement of the human genome. Science 298(1912-1916):1933-1934
-
(2002)
Science
, vol.298
, Issue.1912-1916
, pp. 1933-1934
-
-
Manning, G.1
Whyte, D.B.2
Martinez, R.3
Hunter, T.4
Sudarsanam, S.5
-
5
-
-
0033954256
-
The protein data bank
-
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE (2000) The protein data bank. Nucleic Acids Res 28:235-242
-
(2000)
Nucleic Acids Res
, vol.28
, pp. 235-242
-
-
Berman, H.M.1
Westbrook, J.2
Feng, Z.3
Gilliland, G.4
Bhat, T.N.5
Weissig, H.6
Shindyalov, I.N.7
Bourne, P.E.8
-
6
-
-
29144463345
-
Crystallography for protein kinase drug design: PKA and SRC case studies
-
Breitenlechner CB, Bossemeyer D, Engh RA (2005) Crystallography for protein kinase drug design: PKA and SRC case studies. Biochim Biophys Acta 1754:38-49
-
(2005)
Biochim Biophys Acta
, vol.1754
, pp. 38-49
-
-
Breitenlechner, C.B.1
Bossemeyer, D.2
Engh, R.A.3
-
7
-
-
84876517808
-
KIDFam Map: A database of kinase-inhibitordisease family maps for kinase inhibitor selectivity and binding mechanisms
-
Chiu Y-Y, Lin C-T, Huang J-W, Hsu K-C, Tseng J-H, You S-R, Yang J-M (2013) KIDFam Map: a database of kinase-inhibitordisease family maps for kinase inhibitor selectivity and binding mechanisms. Nucleic Acids Res 41:D430-D440
-
(2013)
Nucleic Acids Res
, vol.41
, pp. 430-440
-
-
Chiu, Y.-Y.1
Lin, C.-T.2
Huang, J.-W.3
Hsu, K.-C.4
Tseng, J.-H.5
You, S.-R.6
Yang, J.-M.7
-
8
-
-
51849144627
-
Knowledge based prediction of ligand binding modes and rational inhibitor design for kinase drug discovery
-
Ghose AK, Herbertz T, Pippin DA, Salvino JM, Mallamo JP (2008) Knowledge based prediction of ligand binding modes and rational inhibitor design for kinase drug discovery. J Med Chem 51:5149-5171
-
(2008)
J Med Chem
, vol.51
, pp. 5149-5171
-
-
Ghose, A.K.1
Herbertz, T.2
Pippin, D.A.3
Salvino, J.M.4
Mallamo, J.P.5
-
9
-
-
33846899405
-
Molecular recognition of protein kinase binding pockets for design of potent and selective kinase inhibitors
-
Liao JJ-L (2007) Molecular recognition of protein kinase binding pockets for design of potent and selective kinase inhibitors. J Med Chem 50:409-424
-
(2007)
J Med Chem
, vol.50
, pp. 409-424
-
-
Liao, J.J.-L.1
-
10
-
-
84893065058
-
KLIFS: A knowledge-based structural database to navigate kinase-ligand interaction space
-
van Linden OP, Kooistra AJ, Leurs R, de Esch IJ, de Graaf C (2014) KLIFS: a knowledge-based structural database to navigate kinase-ligand interaction space. J Med Chem 57(2):249-277
-
(2014)
J Med Chem
, vol.57
, Issue.2
, pp. 249-277
-
-
van Linden, O.P.1
Kooistra, A.J.2
Leurs, R.3
de Esch, I.J.4
de Graaf, C.5
-
12
-
-
0027409462
-
Phosphotransferase and substrate binding mechanism of the c AMPdependent protein kinase catalytic subunit from porcine heart as deduced from the 2.0 Å structure of the complex with manganese(2+) adenylyl imidodiphosphate and inhibitor peptide PKI(5-24)
-
Bossemeyer D, Engh RA, Kinzel V, Ponstingl H, Huber R (1993) Phosphotransferase and substrate binding mechanism of the c AMPdependent protein kinase catalytic subunit from porcine heart as deduced from the 2.0 Å structure of the complex with manganese(2+) adenylyl imidodiphosphate and inhibitor peptide PKI(5-24). EMBO J 12:849-859
-
(1993)
EMBO J
, vol.12
, pp. 849-859
-
-
Bossemeyer, D.1
Engh, R.A.2
Kinzel, V.3
Ponstingl, H.4
Huber, R.5
-
13
-
-
0032530336
-
Structural basis of inhibitor selectivity in MAP kinases
-
Wang Z, Canagarajah BJ, Boehm JC, Kassisa S, Cobb MH, Young PR, Abdel-Meguid S, Adams JL, Goldsmith EJ (1998) Structural basis of inhibitor selectivity in MAP kinases. Structure (London) 6:1117-1128
-
(1998)
Structure (London)
, vol.6
, pp. 1117-1128
-
-
Wang, Z.1
Canagarajah, B.J.2
Boehm, J.C.3
Kassisa, S.4
Cobb, M.H.5
Young, P.R.6
Abdel-Meguid, S.7
Adams, J.L.8
Goldsmith, E.J.9
-
14
-
-
0036682301
-
Crystal structures of the kinase domain of c-Abl in complex with the small molecule inhibitors PD173955 and imatinib (STI-571)
-
Nagar B, Bornmann WG, Pellicena P, Schindler T, Veach DR, Miller WT, Clarkson B, Kuriyan J (2002) Crystal structures of the kinase domain of c-Abl in complex with the small molecule inhibitors PD173955 and imatinib (STI-571). Cancer Res 62:4236-4243
-
(2002)
Cancer Res
, vol.62
, pp. 4236-4243
-
-
Nagar, B.1
Bornmann, W.G.2
Pellicena, P.3
Schindler, T.4
Veach, D.R.5
Miller, W.T.6
Clarkson, B.7
Kuriyan, J.8
-
15
-
-
0029836953
-
Discovering high-affinity ligands for proteins: SAR by NMR
-
Shuker SB, Hajduk PJ, Meadows RP, Fesik SW (1996) Discovering high-affinity ligands for proteins: SAR by NMR. Science 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
-
16
-
-
67649341990
-
From fragment to clinical candidate-a historical perspective
-
Chessari G, Woodhead AJ (2009) From fragment to clinical candidate-a historical perspective. Drug Discov Today 14:668-675
-
(2009)
Drug Discov Today
, vol.14
, pp. 668-675
-
-
Chessari, G.1
Woodhead, A.J.2
-
17
-
-
22544488422
-
Fragonomics: Fragment-based drug discovery
-
Zartler ER, Shapiro MJ (2005) Fragonomics: fragment-based drug discovery. Curr Opin Chem Biol 9:366-370
-
(2005)
Curr Opin Chem Biol
, vol.9
, pp. 366-370
-
-
Zartler, E.R.1
Shapiro, M.J.2
-
18
-
-
0035289779
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
Lipinski CA, Lombardo F, Dominy BW, Feeney PJ (2001) Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 46:3-26
-
(2001)
Adv Drug Deliv Rev
, vol.46
, pp. 3-26
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
20
-
-
1942453243
-
Ligand efficiency: A useful metric for lead selection
-
Hopkins AL, Groom CR, Alex A (2004) Ligand efficiency: a useful metric for lead selection. Drug Discov Today 9:430-431
-
(2004)
Drug Discov Today
, vol.9
, pp. 430-431
-
-
Hopkins, A.L.1
Groom, C.R.2
Alex, A.3
-
21
-
-
0347361638
-
Characteristic physical properties and structural fragments of marketed oral drugs
-
Vieth M, Siegel MG, Higgs RE, Watson IA, Robertson DH, Savin KA, Durst GL, Hipskind PA (2004) Characteristic physical properties and structural fragments of marketed oral drugs. J Med Chem 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
-
22
-
-
34249050729
-
Identification of inhibitors of protein kinase B using fragment-based lead discovery
-
Saxty G, Woodhead SJ, Berdini V, Davies TG, Verdonk ML, Wyatt PG, Boyle RG, Barford D, Downham R, Garrett MD, Carr RA (2007) Identification of inhibitors of protein kinase B using fragment-based lead discovery. J Med Chem 50:2293-2296
-
(2007)
J Med Chem
, vol.50
, pp. 2293-2296
-
-
Saxty, G.1
Woodhead, S.J.2
Berdini, V.3
Davies, T.G.4
Verdonk, M.L.5
Wyatt, P.G.6
Boyle, R.G.7
Barford, D.8
Downham, R.9
Garrett, M.D.10
Carr, R.A.11
-
23
-
-
54449102045
-
Group effi-ciency: A guideline for hits-to-leads chemistry
-
Verdonk ML, Rees DC (2008) Group effi-ciency: a guideline for hits-to-leads chemistry. Chem Med Chem 3:1179-1180
-
(2008)
Chem Med Chem
, vol.3
, pp. 1179-1180
-
-
Verdonk, M.L.1
Rees, D.C.2
-
24
-
-
35748934487
-
The influence of drug-like concepts on decision-making in medicinal chemistry
-
Leeson PD, Springthorpe B (2007) The influence of drug-like concepts on decision-making in medicinal chemistry. Nat Rev Drug Discov 6:881-890
-
(2007)
Nat Rev Drug Discov
, vol.6
, pp. 881-890
-
-
Leeson, P.D.1
Springthorpe, B.2
-
25
-
-
77955982439
-
Structural biology in fragment-based drug design
-
Murray CW, Blundell TL (2010) Structural biology in fragment-based drug design. Curr Opin Struct Biol 20:497-507
-
(2010)
Curr Opin Struct Biol
, vol.20
, pp. 497-507
-
-
Murray, C.W.1
Blundell, T.L.2
-
26
-
-
84883489372
-
Fragment-based discovery of focal adhesion kinase inhibitors
-
Gradler U, Bomke J, Musil D, Dresing V, Lehmann M, Holzemann G, Greiner H, Esdar C, Krier M, Heinrich T (2013) Fragment-based discovery of focal adhesion kinase inhibitors. Bioorg Med Chem Lett 23:5401-5409
-
(2013)
Bioorg Med Chem Lett
, vol.23
, pp. 5401-5409
-
-
Gradler, U.1
Bomke, J.2
Musil, D.3
Dresing, V.4
Lehmann, M.5
Holzemann, G.6
Greiner, H.7
Esdar, C.8
Krier, M.9
Heinrich, T.10
-
27
-
-
79952428086
-
Practical aspects of NMRbased fragment screening
-
Lepre CA (2011) Practical aspects of NMRbased fragment screening. Methods Enzymol 493:219-239
-
(2011)
Methods Enzymol
, vol.493
, pp. 219-239
-
-
Lepre, C.A.1
-
28
-
-
4344711355
-
Theory and applications of NMR-based screening in pharmaceutical research
-
Lepre CA, Moore JM, Peng JW (2004) Theory and applications of NMR-based screening in pharmaceutical research. Chem Rev 104:3641-3675
-
(2004)
Chem Rev
, vol.104
, pp. 3641-3675
-
-
Lepre, C.A.1
Moore, J.M.2
Peng, J.W.3
-
30
-
-
74149083849
-
Adding calorimetric data to decision making in lead discovery: A hot tip
-
Ladbury JE, Klebe G, Freire E (2010) Adding calorimetric data to decision making in lead discovery: a hot tip. Nat Rev Drug Discov 9:23-27
-
(2010)
Nat Rev Drug Discov
, vol.9
, pp. 23-27
-
-
Ladbury, J.E.1
Klebe, G.2
Freire, E.3
-
31
-
-
0344558911
-
An experimental approach to mapping the binding surfaces of crystalline proteins
-
Allen KN, Bellamacina CR, Ding X, Jeffery CJ, Mattos C, Petsko GA, Ringe D (1996) An experimental approach to mapping the binding surfaces of crystalline proteins. J Phys Chem 100:2605-2611
-
(1996)
J Phys Chem
, vol.100
, pp. 2605-2611
-
-
Allen, K.N.1
Bellamacina, C.R.2
Ding, X.3
Jeffery, C.J.4
Mattos, C.5
Petsko, G.A.6
Ringe, D.7
-
32
-
-
35348922285
-
Fragment-based screening using X-ray crystallography and NMR spectroscopy
-
Jhoti H, Cleasby A, Verdonk M, Williams G (2007) Fragment-based screening using X-ray crystallography and NMR spectroscopy. Curr Opin Chem Biol 11:485-493
-
(2007)
Curr Opin Chem Biol
, vol.11
, pp. 485-493
-
-
Jhoti, H.1
Cleasby, A.2
Verdonk, M.3
Williams, G.4
-
33
-
-
84858140219
-
Fragment screening using X-ray crystallography
-
Davies TG, Tickle IJ (2012) Fragment screening using X-ray crystallography. Top Curr Chem 317:33-59
-
(2012)
Top Curr Chem
, vol.317
, pp. 33-59
-
-
Davies, T.G.1
Tickle, I.J.2
-
34
-
-
79952392408
-
Fragment screening purely with protein crystallography
-
Spurlino JC (2011) Fragment screening purely with protein crystallography. Methods Enzymol 493:321-356
-
(2011)
Methods Enzymol
, vol.493
, pp. 321-356
-
-
Spurlino, J.C.1
-
36
-
-
12344318177
-
Fragment-based lead discovery using X-ray crystallography
-
Hartshorn MJ, Murray CW, Cleasby A, Frederickson M, Tickle IJ, Jhoti H (2005) Fragment-based lead discovery using X-ray crystallography. J Med Chem 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
-
38
-
-
0033213957
-
The SHAPES strategy: An NMR-based approach for lead generation in drug discovery
-
Fejzo J, Lepre CA, Peng JW, Bemis GW, Ajay Murcko MA, Moore JM (1999) The SHAPES strategy: an NMR-based approach for lead generation in drug discovery. Chem Biol 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
Ajay Murcko, M.A.5
Moore, J.M.6
-
39
-
-
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 RE (2004) Design and characterization of libraries of molecular fragments for use in NMR screening against protein targets. J Chem Inf Comput Sci 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
-
40
-
-
41649105837
-
Kinase-likeness and kinaseprivileged fragments: Toward virtual polypharmacology
-
Aronov AM, Mc Clain B, Stuver MC, Murcko MA (2008) Kinase-likeness and kinaseprivileged fragments: toward virtual polypharmacology. J Med Chem 51:1214-1222
-
(2008)
J Med Chem
, vol.51
, pp. 1214-1222
-
-
Aronov, A.M.1
McClain, B.2
Stuver, M.C.3
Murcko, M.A.4
-
41
-
-
1642378145
-
Virtual screening for kinase targets
-
Muegge I, Enyedy IJ (2004) Virtual screening for kinase targets. Curr Med Chem 11:693-707
-
(2004)
Curr Med Chem
, vol.11
, pp. 693-707
-
-
Muegge, I.1
Enyedy, I.J.2
-
42
-
-
70350046704
-
Kinase inhibitor data modeling and de novo inhibitor design with fragment approaches
-
Vieth M, Erickson J, Wang J, Webster Y, Mader M, Higgs R, Watson I (2009) Kinase inhibitor data modeling and de novo inhibitor design with fragment approaches. J Med Chem 52: 6456-6466
-
(2009)
J Med Chem
, vol.52
, pp. 6456-6466
-
-
Vieth, M.1
Erickson, J.2
Wang, J.3
Webster, Y.4
Mader, M.5
Higgs, R.6
Watson, I.7
-
43
-
-
4143122120
-
Classification of kinase inhibitors using a Bayesian model
-
Xia X, Maliski EG, Gallant P, Rogers D (2004) Classification of kinase inhibitors using a Bayesian model. J Med Chem 47:4463-4470
-
(2004)
J Med Chem
, vol.47
, pp. 4463-4470
-
-
Xia, X.1
Maliski, E.G.2
Gallant, P.3
Rogers, D.4
-
44
-
-
42949088496
-
Chemical fragments as foundations for understanding target space and activity prediction
-
Sutherland JJ, Higgs RE, Watson I, Vieth M (2008) Chemical fragments as foundations for understanding target space and activity prediction. J Med Chem 51:2689-2700
-
(2008)
J Med Chem
, vol.51
, pp. 2689-2700
-
-
Sutherland, J.J.1
Higgs, R.E.2
Watson, I.3
Vieth, M.4
-
45
-
-
79961241154
-
Docking performance of fragments and druglike compounds
-
Verdonk ML, Giangreco I, Hall RJ, Korb O, Mortenson PN, Murray CW (2011) Docking performance of fragments and druglike compounds. J Med Chem 54:5422-5431
-
(2011)
J Med Chem
, vol.54
, pp. 5422-5431
-
-
Verdonk, M.L.1
Giangreco, I.2
Hall, R.J.3
Korb, O.4
Mortenson, P.N.5
Murray, C.W.6
-
46
-
-
84863343926
-
Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design
-
Good AC, Liu J, Hirth B, Asmussen G, Xiang Y, Biemann H-P, Bishop KA, Fremgen T, Fitzgerald M, Gladysheva T, Jain A, Jancsics K, Metz M, Papoulis A, Skerlj R, Stepp JD, Wei RR (2012) Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design. J Med Chem 55:2641-2648
-
(2012)
J Med Chem
, vol.55
, pp. 2641-2648
-
-
Good, A.C.1
Liu, J.2
Hirth, B.3
Asmussen, G.4
Xiang, Y.5
Biemann, H.-P.6
Bishop, K.A.7
Fremgen, T.8
Fitzgerald, M.9
Gladysheva, T.10
Jain, A.11
Jancsics, K.12
Metz, M.13
Papoulis, A.14
Skerlj, R.15
Stepp, J.D.16
Wei, R.R.17
-
47
-
-
0025916872
-
Functionality maps of binding sites: A multiple copy simultaneous search method
-
Miranker A, Karplus M (1991) Functionality maps of binding sites: a multiple copy simultaneous search method. Proteins Struct Funct Genet 11:29-34
-
(1991)
Proteins Struct Funct Genet
, vol.11
, pp. 29-34
-
-
Miranker, A.1
Karplus, M.2
-
49
-
-
69549135452
-
Fragment-based computation of binding free energies by systematic sampling
-
Clark M, Meshkat S, Talbot GT, Carnevali P, Wiseman JS (2009) Fragment-based computation of binding free energies by systematic sampling. J Chem Inf Model 49:1901-1913
-
(2009)
J Chem Inf Model
, vol.49
, pp. 1901-1913
-
-
Clark, M.1
Meshkat, S.2
Talbot, G.T.3
Carnevali, P.4
Wiseman, J.S.5
-
50
-
-
0026813925
-
The computer program LUDI: A new method for the de novo design of enzyme inhibitors
-
Bohm HJ (1992) The computer program LUDI: a new method for the de novo design of enzyme inhibitors. J Comput Aided Mol Des 6:61-78
-
(1992)
J Comput Aided Mol Des
, vol.6
, pp. 61-78
-
-
Bohm, H.J.1
-
51
-
-
0027027467
-
LUDI: Rule-based automatic design of new substituents for enzyme inhibitor leads
-
Bohm HJ (1992) LUDI: rule-based automatic design of new substituents for enzyme inhibitor leads. J Comput Aided Mol Des 6:593-606
-
(1992)
J Comput Aided Mol Des
, vol.6
, pp. 593-606
-
-
Bohm, H.J.1
-
52
-
-
0028282687
-
HOOK: A program for finding novel molecular architectures that satisfy the chemical and steric requirements of a macromolecule binding site
-
Eisen MB, Wiley DC, Karplus M, Hubbard RE (1994) HOOK: a program for finding novel molecular architectures that satisfy the chemical and steric requirements of a macromolecule binding site. Proteins Struct Funct Genet 19:199-221
-
(1994)
Proteins Struct Funct Genet
, vol.19
, pp. 199-221
-
-
Eisen, M.B.1
Wiley, D.C.2
Karplus, M.3
Hubbard, R.E.4
-
53
-
-
0028380643
-
CAVEAT: A program to facilitate the design of organic molecules
-
Lauri G, Bartlett PA (1994) CAVEAT: a program to facilitate the design of organic molecules. J Comput Aided Mol Des 8:51-66
-
(1994)
J Comput Aided Mol Des
, vol.8
, pp. 51-66
-
-
Lauri, G.1
Bartlett, P.A.2
-
54
-
-
28944450832
-
Virtual hydrocarbon and combinatorial databases for use with CAVEAT
-
Yang Y, Nesterenko DV, Trump RP, Yamaguchi K, Bartlett PA, Drueckhammer DG (2005) Virtual hydrocarbon and combinatorial databases for use with CAVEAT. J Chem Inf Model 45:1820-1823
-
(2005)
J Chem Inf Model
, vol.45
, pp. 1820-1823
-
-
Yang, Y.1
Nesterenko, D.V.2
Trump, R.P.3
Yamaguchi, K.4
Bartlett, P.A.5
Drueckhammer, D.G.6
-
55
-
-
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 (2007) Recore: a fast and versatile method for scaffold hopping based on small molecule crystal structure conformations. J Chem Inf Model 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
-
56
-
-
0028036120
-
Multiple highly diverse structures complementary to enzyme binding sites: Results of extensive application of a de novo design method incorporating combinatorial growth
-
Bohacek RS, Mc Martin C (1994) Multiple highly diverse structures complementary to enzyme binding sites: results of extensive application of a de novo design method incorporating combinatorial growth. J Am Chem Soc 116:5560-5571
-
(1994)
J Am Chem Soc
, vol.116
, pp. 5560-5571
-
-
Bohacek, R.S.1
McMartin, C.2
-
57
-
-
0032111471
-
A branch-andbound method for optimal atom-type assignment in de novo ligand design
-
Todorov NP, Dean PM (1998) A branch-andbound method for optimal atom-type assignment in de novo ligand design. J Comput Aided Mol Des 12:335-349
-
(1998)
J Comput Aided Mol Des
, vol.12
, pp. 335-349
-
-
Todorov, N.P.1
Dean, P.M.2
-
58
-
-
0031088353
-
Evaluation of a method for controlling molecular scaffold diversity in de novo ligand design
-
Todorov NP, Dean PM (1997) Evaluation of a method for controlling molecular scaffold diversity in de novo ligand design. J Comput Aided Mol Des 11:175-192
-
(1997)
J Comput Aided Mol Des
, vol.11
, pp. 175-192
-
-
Todorov, N.P.1
Dean, P.M.2
-
59
-
-
0032058905
-
RECAP-retrosynthetic combinatorial analysis procedure: A powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry
-
Lewell XQ, Judd D, Watson S, Hann M (1998) 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 38:511-522
-
(1998)
J Chem Inf Comput Sci
, vol.38
, pp. 511-522
-
-
Lewell, X.Q.1
Judd, D.2
Watson, S.3
Hann, M.4
-
60
-
-
27144484954
-
Receptor flexibility in de novo ligand design and docking
-
Alberts IL, Todorov NP, Dean PM (2005) Receptor flexibility in de novo ligand design and docking. J Med Chem 48:6585-6596
-
(2005)
J Med Chem
, vol.48
, pp. 6585-6596
-
-
Alberts, I.L.1
Todorov, N.P.2
Dean, P.M.3
-
61
-
-
34250167837
-
Skel Gen: A general tool for structure-based de novo ligand design
-
Dean PM, Firth-Clark S, Harris W, Kirton SB, Todorov NP (2006) Skel Gen: a general tool for structure-based de novo ligand design. Expert Opin Drug Discov 1:179-189
-
(2006)
Expert Opin Drug Discov
, vol.1
, pp. 179-189
-
-
Dean, P.M.1
Firth-Clark, S.2
Harris, W.3
Kirton, S.B.4
Todorov, N.P.5
-
62
-
-
3242688618
-
A validation study on the practical use of automated de novo design
-
Stahl M, Todorov NP, James T, Mauser H, Boehm H-J, Dean PM (2002) A validation study on the practical use of automated de novo design. J Comput Aided Mol Des 16:459-478
-
(2002)
J Comput Aided Mol Des
, vol.16
, pp. 459-478
-
-
Stahl, M.1
Todorov, N.P.2
James, T.3
Mauser, H.4
Boehm, H.-J.5
Dean, P.M.6
-
63
-
-
2442647742
-
BREED: Generating novel inhibitors through hybridization of known ligands
-
Pierce AC, Rao G, Bemis GW (2004) BREED: generating novel inhibitors through hybridization of known ligands. Application to CDK2, P38, and HIV protease. J Med Chem 47:2768-2775
-
(2004)
Application to CDK2, P38, and HIV protease. J Med Chem
, vol.47
, pp. 2768-2775
-
-
Pierce, A.C.1
Rao, G.2
Bemis, G.W.3
-
64
-
-
84924096607
-
Schrödinger Release 2014-4
-
Schrödinger, LLC, New York, NY
-
Schrödinger Release 2014-4: Maestro, version 10.0, (2014) Schrödinger, LLC, New York, NY
-
(2014)
Maestro, version 10.0
-
-
-
65
-
-
84973646291
-
Molecular Operating Environment (MOE), 2013.08
-
Inc., 1010 Sherbooke St. West, Suite #910, Montreal, QC, Canada, H3A 2R7
-
Molecular Operating Environment (MOE), 2013.08; (2015) Chemical Computing Group Inc., 1010 Sherbooke St. West, Suite #910, Montreal, QC, Canada, H3A 2R7
-
(2015)
Chemical Computing Group
-
-
-
66
-
-
37249031360
-
Lessons in molecular recognition. Assessing and improving cross-docking accuracy
-
Sutherland JJ, Nandigam RK, Erickson JA, Vieth M (2007) Lessons in molecular recognition. Assessing and improving cross-docking accuracy. J Chem Inf Model 47:2293-2302
-
(2007)
J Chem Inf Model
, vol.47
, pp. 2293-2302
-
-
Sutherland, J.J.1
Nandigam, R.K.2
Erickson, J.A.3
Vieth, M.4
-
67
-
-
58149131535
-
Predicting the accuracy of ligand overlay methods with random forest models
-
Nandigam RK, Evans DA, Erickson JA, Kim S, Sutherland JJ (2008) Predicting the accuracy of ligand overlay methods with random forest models. J Chem Inf Model 48:2386-2394
-
(2008)
J Chem Inf Model
, vol.48
, pp. 2386-2394
-
-
Nandigam, R.K.1
Evans, D.A.2
Erickson, J.A.3
Kim, S.4
Sutherland, J.J.5
-
68
-
-
75349107430
-
Structure-guided expansion of kinase fragment libraries driven by support vector machine models
-
Erickson JA, Mader MM, Watson IA, Webster YW, Higgs RE, Bell MA, Vieth M (2010) Structure-guided expansion of kinase fragment libraries driven by support vector machine models. Biochim Biophys Acta 1804:642-652
-
(2010)
Biochim Biophys Acta
, vol.1804
, pp. 642-652
-
-
Erickson, J.A.1
Mader, M.M.2
Watson, I.A.3
Webster, Y.W.4
Higgs, R.E.5
Bell, M.A.6
Vieth, M.7
-
70
-
-
67649494337
-
Transforming fragments into candidates: Small becomes big in medicinal chemistry
-
de Kloe GE, Bailey D, Leurs R, de Esch IJP (2009) Transforming fragments into candidates: small becomes big in medicinal chemistry. Drug Discov Today 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.P.4
-
71
-
-
50249083873
-
Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H-pyrazole-3-carboxamide (AT7519), a novel cyclin dependent kinase inhibitor using fragment-based X-ray crystallography and structure based drug design
-
Wyatt PG, Woodhead AJ, Berdini V, Boulstridge JA, Carr MG, Cross DM, Davis DJ, Devine LA, Early TR, Feltell RE, Lewis EJ, Mc Menamin RL, Navarro EF, O'Brien MA, O'Reilly M, Reule M, Saxty G, Seavers LCA, Smith D-M, Squires MS, Trewartha G, Walker MT, Woolford AJA (2008) Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H-pyrazole-3-carboxamide (AT7519), a novel cyclin dependent kinase inhibitor using fragment-based X-ray crystallography and structure based drug design. J Med Chem 51:4986-4999
-
(2008)
J Med Chem
, vol.51
, pp. 4986-4999
-
-
Wyatt, P.G.1
Woodhead, A.J.2
Berdini, V.3
Boulstridge, J.A.4
Carr, M.G.5
Cross, D.M.6
Davis, D.J.7
Devine, L.A.8
Early, T.R.9
Feltell, R.E.10
Lewis, E.J.11
McMenamin, R.L.12
Navarro, E.F.13
O'Brien, M.A.14
O'Reilly, M.15
Reule, M.16
Saxty, G.17
Seavers, L.C.A.18
Smith, D.-M.19
Squires, M.S.20
Trewartha, G.21
Walker, M.T.22
Woolford, A.J.A.23
more..
-
72
-
-
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 JA, Carr MG, Cross DM, Curry J, Devine LA, Early TR, Fazal L, Gill AL, Heathcote M, Maman S, Matthews JE, Mc Menamin RL, Navarro EF, O'Brien MA, O'Reilly M, Rees DC, Reule M, Tisi D, Williams G, Vinkovic M, Wyatt PG (2009) Fragment-based discovery of the pyrazol-4-yl urea (AT9283), a multitargeted kinase inhibitor with potent aurora kinase activity. J Med Chem 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
O'Brien, M.A.16
O'Reilly, M.17
Rees, D.C.18
Reule, M.19
Tisi, D.20
Williams, G.21
Vinkovic, M.22
Wyatt, P.G.23
more..
-
73
-
-
57749117141
-
Fragment-based discovery of JAK-2 inhibitors
-
Antonysamy S, Hirst G, Park F, Sprengeler P, Stappenbeck F, Steensma R, Wilson M, Wong M (2009) Fragment-based discovery of JAK-2 inhibitors. Bioorg Med Chem Lett 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
-
74
-
-
79955556964
-
The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors
-
Xiang Y, Hirth B, Asmussen G, Biemann H-P, Bishop KA, Good A, Fitzgerald M, Gladysheva T, Jain A, Jancsics K, Liu J, Metz M, Papoulis A, Skerlj R, Stepp JD, Wei RR (2011) The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors. Bioorg Med Chem Lett 21:3050-3056
-
(2011)
Bioorg Med Chem Lett
, vol.21
, pp. 3050-3056
-
-
Xiang, Y.1
Hirth, B.2
Asmussen, G.3
Biemann, H.-P.4
Bishop, K.A.5
Good, A.6
Fitzgerald, M.7
Gladysheva, T.8
Jain, A.9
Jancsics, K.10
Liu, J.11
Metz, M.12
Papoulis, A.13
Skerlj, R.14
Stepp, J.D.15
Wei, R.R.16
-
75
-
-
77749304756
-
Biophysical and X-ray crystallographic analysis of Mps1 kinase inhibitor complexes
-
Chu MLH, Lang Z, Chavas LMG, Neres J, Fedorova OS, Tabernero L, Cherry M, Williams DH, Douglas KT, Eyers PA (2010) Biophysical and X-ray crystallographic analysis of Mps1 kinase inhibitor complexes. Biochemistry 49:1689-1701
-
(2010)
Biochemistry
, vol.49
, pp. 1689-1701
-
-
Chu, M.L.H.1
Lang, Z.2
Chavas, L.M.G.3
Neres, J.4
Fedorova, O.S.5
Tabernero, L.6
Cherry, M.7
Williams, D.H.8
Douglas, K.T.9
Eyers, P.A.10
-
76
-
-
68549096176
-
Identification of inhibitors of checkpoint kinase 1 through template screening
-
Matthews TP, Klair S, Burns S, Boxall K, Cherry M, Fisher M, Westwood IM, Walton MI, Mc Hardy T, Cheung K-MJ, Van MR, Williams D, Aherne GW, Garrett MD, Reader J, Collins I (2009) Identification of inhibitors of checkpoint kinase 1 through template screening. J Med Chem 52:4810-4819
-
(2009)
J Med Chem
, vol.52
, pp. 4810-4819
-
-
Matthews, T.P.1
Klair, S.2
Burns, S.3
Boxall, K.4
Cherry, M.5
Fisher, M.6
Westwood, I.M.7
Walton, M.I.8
McHardy, T.9
Cheung, K.-M.J.10
Van, M.R.11
Williams, D.12
Aherne, G.W.13
Garrett, M.D.14
Reader, J.15
Collins, I.16
-
77
-
-
84055221857
-
Structure-guided evolution of potent and selective CHK1 inhibitors through scaffold morphing
-
Reader JC, Matthews TP, Klair S, Cheung K-MJ, Scanlon J, Proisy N, Addison G, Ellard J, Piton N, Taylor S, Cherry M, Fisher M, Boxall K, Burns S, Walton MI, Westwood IM, Hayes A, Eve P, Valenti M, Brandon AH, Box G, Montfort RLM, Williams DH, Aherne GW, Raynaud FI, Eccles SA, Garrett MD, Collins I (2011) Structure-guided evolution of potent and selective CHK1 inhibitors through scaffold morphing. J Med Chem 54:8328-8342
-
(2011)
J Med Chem
, vol.54
, pp. 8328-8342
-
-
Reader, J.C.1
Matthews, T.P.2
Klair, S.3
Cheung, K.-M.J.4
Scanlon, J.5
Proisy, N.6
Addison, G.7
Ellard, J.8
Piton, N.9
Taylor, S.10
Cherry, M.11
Fisher, M.12
Boxall, K.13
Burns, S.14
Walton, M.I.15
Westwood, I.M.16
Hayes, A.17
Eve, P.18
Valenti, M.19
Brandon, A.H.20
Box, G.21
Montfort, R.L.M.22
Williams, D.H.23
Aherne, G.W.24
Raynaud, F.I.25
Eccles, S.A.26
Garrett, M.D.27
Collins, I.28
more..
-
78
-
-
84870038605
-
Discovery of 3-alkoxyamino-5-(pyridin-2-ylamino) pyrazine-2-carbonitriles as selective, orally bioavailable CHK1 inhibitors
-
Lainchbury M, Matthews TP, Mc Hardy T, Boxall KJ, Walton MI, Eve PD, Hayes A, Valenti MR, de HBAK, Box G, Aherne GW, Reader JC, Raynaud FI, Eccless SA, Garrett MD, Collins I (2012) Discovery of 3-alkoxyamino-5-(pyridin-2-ylamino) pyrazine-2-carbonitriles as selective, orally bioavailable CHK1 inhibitors. J Med Chem 55: 10229-10240
-
(2012)
J Med Chem
, vol.55
, pp. 10229-10240
-
-
Lainchbury, M.1
Matthews, T.P.2
McHardy, T.3
Boxall, K.J.4
Walton, M.I.5
Eve, P.D.6
Hayes, A.7
Valenti, M.R.8
de, H.B.A.K.9
Box, G.10
Aherne, G.W.11
Reader, J.C.12
Raynaud, F.I.13
Eccless, S.A.14
Garrett, M.D.15
Collins, I.16
-
79
-
-
84863237488
-
Fragment-based and structure-guided discovery and optimization of rho kinase inhibitors
-
Li R, Martin MP, Liu Y, Wang B, Patel RA, Zhu J-Y, Sun N, Pireddu R, Lawrence NJ, Li J, Haura EB, Sung S-S, Guida WC, Schonbrunn E, Sebti SM (2012) Fragment-based and structure-guided discovery and optimization of rho kinase inhibitors. J Med Chem 55: 2474-2478
-
(2012)
J Med Chem
, vol.55
, pp. 2474-2478
-
-
Li, R.1
Martin, M.P.2
Liu, Y.3
Wang, B.4
Patel, R.A.5
Zhu, J.-Y.6
Sun, N.7
Pireddu, R.8
Lawrence, N.J.9
Li, J.10
Haura, E.B.11
Sung, S.-S.12
Guida, W.C.13
Schonbrunn, E.14
Sebti, S.M.15
-
80
-
-
84655163505
-
Design and combinatorial synthesis of a novel kinase-focused library using click chemistry-based fragment assembly
-
Irie T, Fujii I, Sawa M (2012) Design and combinatorial synthesis of a novel kinase-focused library using click chemistry-based fragment assembly. Bioorg Med Chem Lett 22:591-596
-
(2012)
Bioorg Med Chem Lett
, vol.22
, pp. 591-596
-
-
Irie, T.1
Fujii, I.2
Sawa, M.3
-
81
-
-
79960915206
-
Identification of 2-(4-pyridyl)thienopyridinones as GSK-3β inhibitors
-
Gentile G, Bernasconi G, Pozzan A, Merlo G, Marzorati P, Bamborough P, Bax B, Bridges A, Brough C, Carter P, Cutler G, Neu M, Takada M (2011) Identification of 2-(4-pyridyl)thienopyridinones as GSK-3β inhibitors. Bioorg Med Chem Lett 21:4823-4827
-
(2011)
Bioorg Med Chem Lett
, vol.21
, pp. 4823-4827
-
-
Gentile, G.1
Bernasconi, G.2
Pozzan, A.3
Merlo, G.4
Marzorati, P.5
Bamborough, P.6
Bax, B.7
Bridges, A.8
Brough, C.9
Carter, P.10
Cutler, G.11
Neu, M.12
Takada, M.13
-
82
-
-
79955556517
-
Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery
-
Erlanson DA, Arndt JW, Cancilla MT, Cao K, Elling RA, English N, Friedman J, Hansen SK, Hession C, Joseph I, Kumaravel G, Lee W-C, Lind KE, Mc Dowell RS, Miatkowski K, Nguyen C, Nguyen TB, Park S, Pathan N, Penny DM, Romanowski MJ, Scott D, Silvian L, Simmons RL, Tangonan BT, Yang W, Sun L (2011) Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery. Bioorg Med Chem Lett 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..
-
83
-
-
42949149240
-
Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity
-
Tsai J, Lee JT, Wang W, Zhang J, Cho H, Mamo S, Bremer R, Gillette S, Kong J, Haass NK, Sproesser K, Li L, Smalley KSM, Fong D, Zhu Y-L, Marimuthu A, Nguyen H, Lam B, Liu J, Cheung I, Rice J, Suzuki Y, Luu C, Settachatgul C, Shellooe R, Cantwell J, Kim S-H, Schlessinger J, Zhang KYJ, West BL, Powell B, Habets G, Zhang C, Ibrahim PN, Hirth P, Artis DR, Herlyn M, Bollag G (2008) Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity. Proc Natl Acad Sci U S A 105: 3041-3046
-
(2008)
Proc Natl Acad Sci U S A
, vol.105
, pp. 3041-3046
-
-
Tsai, J.1
Lee, J.T.2
Wang, W.3
Zhang, J.4
Cho, H.5
Mamo, S.6
Bremer, R.7
Gillette, S.8
Kong, J.9
Haass, N.K.10
Sproesser, K.11
Li, L.12
Smalley, K.S.M.13
Fong, D.14
Zhu, Y.-L.15
Marimuthu, A.16
Nguyen, H.17
Lam, B.18
Liu, J.19
Cheung, I.20
Rice, J.21
Suzuki, Y.22
Luu, C.23
Settachatgul, C.24
Shellooe, R.25
Cantwell, J.26
Kim, S.-H.27
Schlessinger, J.28
Zhang, K.Y.J.29
West, B.L.30
Powell, B.31
Habets, G.32
Zhang, C.33
Ibrahim, P.N.34
Hirth, P.35
Artis, D.R.36
Herlyn, M.37
Bollag, G.38
more..
|