-
1
-
-
19744365702
-
A small molecule-kinase interaction map for clinical kinase inhibitors
-
Fabian MA, Biggs WH, Treiber DK, et al. A small molecule-kinase interaction map for clinical kinase inhibitors. Nat Biotechnol 2005; 23:329-36.
-
(2005)
Nat Biotechnol
, vol.23
, pp. 29-36
-
-
Fabian, M.A.1
Biggs, W.H.2
Treiber, D.K.3
-
2
-
-
0035477020
-
GSK3 takes centre stage more than 20 years after its discovery
-
Frame S, Cohen P. GSK3 takes centre stage more than 20 years after its discovery. Biochem J 2001;356:1-16.
-
(2001)
Biochem J
, vol.356
, pp. 1-16
-
-
Frame, S.1
Cohen, P.2
-
3
-
-
0037383322
-
GSK-3: Tricks of the trade for a multitasking kinase
-
Doble BW, Woodgett JR. GSK-3: Tricks of the trade for a multitasking kinase. J Cell Sci 2003;116:1175-86.
-
(2003)
J Cell Sci
, vol.116
, pp. 1175-1186
-
-
Doble, B.W.1
Woodgett, J.R.2
-
4
-
-
0030868557
-
Lithium reduces tau phosphorylation by inhibition of glycogen synthase kinase-3
-
Hong M, Chen DC, Klein PS, Lee VM. Lithium reduces tau phosphorylation by inhibition of glycogen synthase kinase-3. J Biol Chem 1997;272:25326-32.
-
(1997)
J Biol Chem
, vol.272
, pp. 25326-25332
-
-
Hong, M.1
Chen, D.C.2
Klein, P.S.3
Lee, V.M.4
-
5
-
-
0027512538
-
Glycogen synthase kinase 3 phosphorylates Jun family members in vitro and negatively regulates their transactivating potential in intact cells
-
Nikolakaki E, Coffer PJ, Hemelsoet R, et al. Glycogen synthase kinase 3 phosphorylates Jun family members in vitro and negatively regulates their transactivating potential in intact cells. Oncogene 1993;8:833-40.
-
(1993)
Oncogene
, vol.8
, pp. 833-840
-
-
Nikolakaki, E.1
Coffer, P.J.2
Hemelsoet, R.3
-
6
-
-
0032498112
-
Regulation of eukaryotic initiation factor eIF2B: Glycogen synthase kinase-3 phosphorylates a conserved serine which undergoes dephosphorylation in response to insulin
-
Welsh GI, Miller CM, Loughlin AJ, et al. Regulation of eukaryotic initiation factor eIF2B: Glycogen synthase kinase-3 phosphorylates a conserved serine which undergoes dephosphorylation in response to insulin. FEBS Lett 1998;421:125-30.
-
(1998)
FEBS Lett
, vol.421
, pp. 125-130
-
-
Welsh, G.I.1
Miller, C.M.2
Loughlin, A.J.3
-
7
-
-
0347088944
-
Glycogen synthase kinase-3 as drug target: From wallflower to center of attention
-
Wauwe JV, Haefner B. Glycogen synthase kinase-3 as drug target: From wallflower to center of attention. Drug News Perspect 2003;16: 557-65.
-
(2003)
Drug News Perspect
, vol.16
, pp. 557-565
-
-
Wauwe, J.V.1
Haefner, B.2
-
8
-
-
36849019961
-
Changes in osteoblast, chondrocyte, and adipocyte lineages mediate the bone anabolic actions of PTH and small molecule GSK-3 inhibitor
-
Kulkarni NH, Wei T, Kumar A, et al. Changes in osteoblast, chondrocyte, and adipocyte lineages mediate the bone anabolic actions of PTH and small molecule GSK-3 inhibitor. J Cell Biochem 2007;102:1504-18.
-
(2007)
J Cell Biochem
, vol.102
, pp. 1504-1518
-
-
Kulkarni, N.H.1
Wei, T.2
Kumar, A.3
-
9
-
-
0029587224
-
Inhibition of glycogen synthase kinase-3 by insulin mediated by protein kinase B
-
Cross DAE, Alessi DR, Cohen P, et al. Inhibition of glycogen synthase kinase-3 by insulin mediated by protein kinase B. Nature 1995;37:785-9.
-
(1995)
Nature
, vol.37
, pp. 85-89
-
-
Cross, D.A.E.1
Alessi, D.R.2
Cohen, P.3
-
11
-
-
3042635178
-
GSK3 inhibitors: Development and therapeutic potential
-
Cohen P, Goedert M. GSK3 inhibitors: Development and therapeutic potential. Nat Rev Drug Discov 2004;3:479-87.
-
(2004)
Nat Rev Drug Discov
, vol.3
, pp. 479-487
-
-
Cohen, P.1
Goedert, M.2
-
12
-
-
0035848403
-
3-Anilino-4-Arylmaleimides: Potent and selective inhibitors of glycogen synthase kinase-3 (GSK-3)
-
Smith DG, Buffet M, Fenwick AE, et al. 3-Anilino-4-Arylmaleimides: Potent and selective inhibitors of glycogen synthase kinase-3 (GSK-3). Bioorg Med Chem Lett 2001;11:635-9.
-
(2001)
Bioorg Med Chem Lett
, vol.11
, pp. 35-39
-
-
Smith, D.G.1
Buffet, M.2
Fenwick, A.E.3
-
13
-
-
2442589341
-
Structural basis for the synthesis of indirubins as potent and selective inhibitors of glycogen synthase kinase-3 and cyclin-dependent kinases
-
Polychronopoulos, P Magiatis P, Skaltsounis AL, et al. Structural basis for the synthesis of indirubins as potent and selective inhibitors of glycogen synthase kinase-3 and cyclin-dependent kinases. J Med Chem 2004;47:935-46.
-
(2004)
J Med Chem
, vol.47
, pp. 35-46
-
-
Polychronopoulos, P.1
Magiatis, P.2
Skaltsounis, A.L.3
-
14
-
-
0347360271
-
1-Azakenpaullone is a selective inhibitor of glycogen synthase kinase-3
-
Kunick C, Lauenroth K, Leost M, et al. 1-Azakenpaullone is a selective inhibitor of glycogen synthase kinase-3. Bioorg Med Chem Lett 2004;14:413-16.
-
(2004)
Bioorg Med Chem Lett
, vol.14
, pp. 13-16
-
-
Kunick, C.1
Lauenroth, K.2
Leost, M.3
-
15
-
-
77954312414
-
Novel 8-Arylated purines as inhibitors of glycogen synthase kinase
-
Ibrahim N, Mouawad L, Legraverend M. Novel 8-Arylated purines as inhibitors of glycogen synthase kinase. Eur J Med Chem 2010;45: 3389-93.
-
(2010)
Eur J Med Chem
, vol.45
, pp. 3389-3393
-
-
Ibrahim, N.1
Mouawad, L.2
Legraverend, M.3
-
16
-
-
84863400602
-
Identification of a maleimide-based glycogen synthase kinase-3 (GSK-3) inhibitor, BIP-135, that prolongs the median survival time of D7 SMA KO mouse model of spinal muscular atrophy
-
Chen PC, Gaisina IN, El-Khodor BF, et al. Identification of a maleimide-based glycogen synthase kinase-3 (GSK-3) inhibitor, BIP-135, that prolongs the median survival time of D7 SMA KO mouse model of spinal muscular atrophy. ACS Chem Neurosci 2012;3:5-11.
-
(2012)
ACS Chem Neurosci
, vol.3
, pp. 5-11
-
-
Chen, P.C.1
Gaisina, I.N.2
El-Khodor, B.F.3
-
17
-
-
0033776383
-
Selective small molecule inhibitors of glycogen synthase kinase-3 modulate glycogen metabolism and gene transcription
-
Coghlan MP, Culbert AA, Cross DA, et al. Selective small molecule inhibitors of glycogen synthase kinase-3 modulate glycogen metabolism and gene transcription. Chem Biol 2000;7:793-803.
-
(2000)
Chem Biol
, vol.7
, pp. 793-803
-
-
Coghlan, M.P.1
Culbert, A.A.2
Cross, D.A.3
-
18
-
-
0035087123
-
Selective smallmolecule inhibitors of glycogen synthase kinase-3 activity protect primary neurones from death
-
Cross DAE, Cubert AA, Chalmers KA, et al. Selective smallmolecule inhibitors of glycogen synthase kinase-3 activity protect primary neurones from death. J Neurochem 2001;77:94-102.
-
(2001)
J Neurochem
, vol.77
, pp. 4-102
-
-
Cross, D.A.E.1
Cubert, A.A.2
Chalmers, K.A.3
-
19
-
-
0035798069
-
GSK-3 inhibition by adenoviral FRAT1 overexpression is neuroprotective and induces Tau dephosphorylation and beta-catenin stabilisation without elevation of glycogen synthase activity
-
Culbert AA, Brown MJ, Frame S, et al. GSK-3 inhibition by adenoviral FRAT1 overexpression is neuroprotective and induces Tau dephosphorylation and beta-catenin stabilisation without elevation of glycogen synthase activity. FEBS Lett 2001;507:288-94.
-
(2001)
FEBS Lett
, vol.507
, pp. 288-294
-
-
Culbert, A.A.1
Brown, M.J.2
Frame, S.3
-
20
-
-
0043132440
-
Methods for reliability, uncertainty assessment, and applicability evaluations of regression based and classification QSARs
-
Eriksson L, Jaworska J, Worth A, et al. Methods for reliability, uncertainty assessment, and applicability evaluations of regression based and classification QSARs. Environ Health Perspect 2003;111: 1361-75.
-
(2003)
Environ Health Perspect
, vol.111
, pp. 1361-1375
-
-
Eriksson, L.1
Jaworska, J.2
Worth, A.3
-
21
-
-
0038724207
-
The importance of being Earnest: Validation is the absolute essential for successful application and interpretation of QSPR models
-
Tropsha A, Gramatica P, Gombar VK. The importance of being Earnest: Validation is the absolute essential for successful application and interpretation of QSPR models. QSAR Comb Sci 2003;22: 69-77.
-
(2003)
QSAR Comb Sci
, vol.22
, pp. 69-77
-
-
Tropsha, A.1
Gramatica, P.2
Gombar, V.K.3
-
22
-
-
36949022890
-
Predictive QSAR modeling workflow, model applicability domains, and virtual screening
-
Tropsha A, Golbraikh A. Predictive QSAR modeling workflow, model applicability domains, and virtual screening. Curr Pharm Des 2007;13:3494-504.
-
(2007)
Curr Pharm Des
, vol.13
, pp. 494-504
-
-
Tropsha, A.1
Golbraikh, A.2
-
23
-
-
84864705133
-
QSAR modeling and data mining link torsades De pointes risk to the interplay of extent of metabolism active transport and hERG liability
-
Broccatelli F, Mannhold R, Moriconi A, et al. QSAR modeling and data mining link torsades De pointes risk to the interplay of extent of metabolism, active transport, and hERG liability. Mol Pharmaceutics 2012;9:2290-301.
-
(2012)
Mol Pharmaceutics
, vol.9
, pp. 2290-22301
-
-
Broccatelli, F.1
Mannhold, R.2
Moriconi, A.3
-
24
-
-
78650352933
-
Quo vadis virtual screening?. A comprehensive survey of prospective applications
-
Ripphausen P, Nisius B, Bajorath J. Quo vadis virtual screening?. A comprehensive survey of prospective applications. J Med Chem 2010;53:8461-7.
-
(2010)
J Med Chem
, vol.53
, pp. 8461-8467
-
-
Ripphausen, P.1
Nisius, B.2
Bajorath, J.3
-
25
-
-
14944348527
-
A shape-based 3-D scaffold hopping method and its application to a bacterial protein- protein interaction
-
Rush TS, Grant JA, Mosyak L, Nicholls A. A shape-based 3-D scaffold hopping method and its application to a bacterial protein- protein interaction. J Med Chem 2005;48:1489-95.
-
(2005)
J Med Chem
, vol.48
, pp. 489-495
-
-
Rush, T.S.1
Grant, J.A.2
Mosyak, L.3
Nicholls, A.4
-
26
-
-
68149149512
-
Multitemplate alignment method for the development of a reliable 3D-QSAR model for the analysis of MMP3 inhibitors
-
Tuccinardi T, Ortore G, Santos AM, et al. Multitemplate alignment method for the development of a reliable 3D-QSAR model for the analysis of MMP3 inhibitors. J Chem Inf Model 2009;49:1715-24.
-
(2009)
J Chem Inf Model
, vol.49
, pp. 715-724
-
-
Tuccinardi, T.1
Ortore, G.2
Santos, A.M.3
-
27
-
-
37249031360
-
Lessons in molecular recognition 2 Assessing and improving cross-docking accuracy
-
Sutherland JJ, Nandigam RK, Erickson JA, Vieth M. Lessons in molecular recognition. 2. Assessing and improving cross-docking accuracy. J Chem Inf Model 2007;47:2293-302.
-
(2007)
J Chem Inf Model
, vol.47
, pp. 2293-22302
-
-
Sutherland, J.J.1
Nandigam, R.K.2
Erickson, J.A.3
Vieth, M.4
-
28
-
-
33750523825
-
Probing the physicochemical and structural requirements for glycogen synthase kinase-3alpha inhibition: 2D-QSAR for 3-Anilino-4-phenylmaleimides
-
Sivaprakasam P, Aihua Xie A, Doerksen RJ. Probing the physicochemical and structural requirements for glycogen synthase kinase-3alpha inhibition: 2D-QSAR for 3-Anilino-4-phenylmaleimides. Bioorg Med Chem 2006;14:8210-18.
-
(2006)
Bioorg Med Chem
, vol.14
, pp. 210-218
-
-
Sivaprakasam, P.1
Aihua Xie, A.2
Doerksen, R.J.3
-
29
-
-
33646780525
-
QSAR modeling of the inhibition of glycogen synthase kinase-3
-
Katritzky AR, Pacureanu LM, Dobchev DA, et al. QSAR modeling of the inhibition of glycogen synthase kinase-3. Bioorg Med Chem 2006;14:4987-5002.
-
(2006)
Bioorg Med Chem
, vol.14
, pp. 987-5002
-
-
Katritzky, A.R.1
Pacureanu, L.M.2
Dobchev, D.A.3
-
30
-
-
58149335322
-
Glycogen synthase kinase-3 inhibition by 3-Anilino-4-phenylmaleimides: Insights from 3D-QSAR and docking
-
Sivaprakasam P, Daga PR, Xie A, Doerksen RJ. Glycogen synthase kinase-3 inhibition by 3-Anilino-4-phenylmaleimides: Insights from 3D-QSAR and docking. J Comput Aided Mol Des 2009;23:113-27.
-
(2009)
J Comput Aided Mol Des
, vol.23
, pp. 13-27
-
-
Sivaprakasam, P.1
Daga, P.R.2
Xie, A.3
Doerksen, R.J.4
-
31
-
-
20444398497
-
3D-QSAR and docking studies of selective GSK-3beta inhibitors. Comparison with a thieno(2,3-b)pyrrolizinone derivative, a new potential lead for GSK-3beta ligands
-
Lescot E, Bureau R, Sopkova-de Oliveira Santos J, et al. 3D-QSAR and docking studies of selective GSK-3beta inhibitors. Comparison with a thieno(2,3-b)pyrrolizinone derivative, a new potential lead for GSK-3beta ligands. J Chem Inf Model 2005;45:708-15.
-
(2005)
J Chem Inf Model
, vol.45
, pp. 708-715
-
-
Lescot, E.1
Bureau, R.2
Sopkova-de Oliveira Santos, J.3
-
32
-
-
34250339309
-
3D-QSAR and molecular docking study on bisarylmaleimide series as glycogen synthase kinase 3, cyclin dependent kinase 2 and cyclin dependent kinase 4 inhibitors: An insight into the criteria for selectivity
-
Dessalew N, Bharatam PV. 3D-QSAR and molecular docking study on bisarylmaleimide series as glycogen synthase kinase 3, cyclin dependent kinase 2 and cyclin dependent kinase 4 inhibitors: An insight into the criteria for selectivity. Eur J Med Chem 2007;42: 1014-27.
-
(2007)
Eur J Med Chem
, vol.42
, pp. 1014-1027
-
-
Dessalew, N.1
Bharatam, P.V.2
-
33
-
-
20144388396
-
The development of potent and selective bisarylmaleimide GSK3 inhibitors
-
Engler TA, Malhotra S, Burkholder TP, et al. The development of potent and selective bisarylmaleimide GSK3 inhibitors. Bioorg Med Chem Lett 2005;15:899-903.
-
(2005)
Bioorg Med Chem Lett
, vol.15
, pp. 99-903
-
-
Engler, T.A.1
Malhotra, S.2
Burkholder, T.P.3
-
34
-
-
84886393536
-
-
version 5.4, ChemAxon, Available from last accessed 16 Feb 2011]
-
MarvinSketch. 2010. version 5.4, ChemAxon, Available from: Http://www.chemaxon.com [last accessed 16 Feb 2011]
-
(2010)
Marvin Sketch
-
-
-
35
-
-
84877648056
-
-
HyperCube, Inc. Gainesville, FL. Available from last accessed 20 Dec 2012]
-
HyperChem 7.52 release for Windows, HyperCube, Inc. Gainesville, FL. Available from: Http://www.hyper.com [last accessed 20 Dec 2012]
-
Hyper Chem 7.52 release for Windows
-
-
-
36
-
-
0842341771
-
Development and use of quantum mechanical molecular models 76 AM1: A new general purpose quantum mechanical molecular model
-
Dewar MJS, Zoebisch EG, Healy EF, Stewart JJP. Development and use of quantum mechanical molecular models. 76. AM1: A new general purpose quantum mechanical molecular model. J Am Chem Soc 1985;107:3902-9.
-
(1985)
J Am Chem Soc
, vol.107
, pp. 3902-3909
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
38
-
-
0014054519
-
The detection approach of disease clustering regression
-
Nathan Mantel
-
Nathan Mantel. The detection approach of disease clustering regression. Cancer Res 1967;27:209-20.
-
(1967)
Cancer Res
, vol.27
, pp. 09-20
-
-
-
39
-
-
37649024043
-
The ade4 Package: Implementing the duality diagram for ecologists
-
Stephane Dray Anne-Beatrice Dufour
-
Stephane Dray, Anne-Beatrice Dufour. The ade4 Package: Implementing the duality diagram for ecologists. J Statis Software 2007; 22:1-20.
-
(2007)
J Statis Software
, vol.22
, pp. 1-20
-
-
-
40
-
-
84858341887
-
-
R a language and environment for statistical computing ISBN 3-900051-07-0, Available from last accessed 7 Mar 2013]
-
R: A language and environment for statistical computing, R Core Team, R Foundation for Statistical Computing, Vienna, Austria, 2012, ISBN 3-900051-07-0, Available from: Http://www.R-project. org/[last accessed 7 Mar 2013]
-
(2012)
R Core Team, R Foundation for Statistical Computing Vienna, Austria
-
-
-
41
-
-
0002309097
-
PLS- partial least-square projection in latent structures
-
Kubinyi H, ed. Leiden: ESCOM Holland
-
Wold S, Johansson E, Cocchi M. PLS- partial least-square projection in latent structures. In: Kubinyi H, ed. 3D QSAR in drug design; theory, methods, and applications. Leiden: ESCOM Holland; 1993:523-50.
-
(1993)
3D QSAR in drug design; theory, methods, and applications
, pp. 523-550
-
-
Wold, S.1
Johansson, E.2
Cocchi, M.3
-
44
-
-
0000325341
-
On lines and planes of closest fit to systems of points in space
-
Pearson K. On lines and planes of closest fit to systems of points in space. Philos Magazine 1901;2:559-72.
-
(1901)
Philos Magazine
, vol.2
, pp. 559-572
-
-
Pearson, K.1
-
45
-
-
84904350200
-
-
Umea: Umetrics AB Sweden
-
Eriksson L, Johansson E, Kettaneh-Wold N, Wold S. Multi- And megavariate data analysis: Principles and applications. Umea: Umetrics AB, Sweden 2001;92-97:489-91.
-
(2001)
Multi- And megavariate data analysis: Principles and applications
, vol.92-97
, pp. 489-491
-
-
Eriksson, L.1
Johansson, E.2
Kettaneh-Wold, N.3
Wold, S.4
-
47
-
-
0036589313
-
Predictive qsar modeling based on diversity sampling of experimental datasets for the training and test set selection
-
Golbraikh A, Tropsha A. Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection. J Comp Aided Mol Des 2002;16:357-69.
-
(2002)
J Comp Aided Mol Des
, vol.16
, pp. 57-69
-
-
Golbraikh, A.1
Tropsha, A.2
-
48
-
-
0042355453
-
Rational selection of training and test sets for the development of validated QSAR models
-
Golbraikh A, Shen M, Xiao Z, et al. Rational selection of training and test sets for the development of validated QSAR models. J Comput Aided Mol Des 2003;17:241-53.
-
(2003)
J Comput Aided Mol Des
, vol.17
, pp. 41-53
-
-
Golbraikh, A.1
Shen, M.2
Xiao, Z.3
-
50
-
-
77951986384
-
Conformer generation with OMEGA: Algorithm and validation using high quality structures from the protein databank and Cambridge Structural Database
-
Hawkins PCD, Skillman AG, Warren GL, et al. Conformer generation with OMEGA: Algorithm and validation using high quality structures from the protein databank and Cambridge Structural Database. J Chem Inf Model 2010;50:572-84.
-
(2010)
J Chem Inf Model
, vol.50
, pp. 572-584
-
-
Hawkins, P.C.D.1
Skillman, A.G.2
Warren, G.L.3
-
51
-
-
2342586724
-
Conformational analysis of drug-like molecules bound to proteins: An extensive study of ligand reorganization upon binding
-
Perola E, Charifson PS. Conformational analysis of drug-like molecules bound to proteins: An extensive study of ligand reorganization upon binding. J Med Chem 2004;47:2499-510.
-
(2004)
J Med Chem
, vol.47
, pp. 499-510
-
-
Perola, E.1
Charifson, P.S.2
-
52
-
-
84869987609
-
Conformer generation with OMEGA: Learning from the data set and the analysis of failures
-
Hawkins PCD, Nicholls A. Conformer generation with OMEGA: Learning from the data set and the analysis of failures. J Chem Inf Model 2012;52:2919-36.
-
(2012)
J Chem Inf Model
, vol.52
, pp. 2919-2936
-
-
Hawkins, P.C.D.1
Nicholls, A.2
-
53
-
-
0347296066
-
Assessing the performance of omega with respect to retrieving bioactive conformations
-
Boström J, Greenwood JR, Gottfries J. Assessing the performance of OMEGA with respect to retrieving bioactive conformations. J Mol Graph Model 2003;21:449-62.
-
(2003)
J Mol Graph Model
, vol.21
, pp. 49-62
-
-
Boström, J.1
Greenwood, J.R.2
Gottfries, J.3
-
54
-
-
84873692842
-
-
ROCS version 3.1.0 Santa Fe NM 87508. Available from last accessed 12 Feb 2013]
-
OpenEye Scientific Software. 2010. ROCS version 3.1.0 Santa Fe NM 87508. Available from: Http://www.eyesopen.com [last accessed 12 Feb 2013]
-
(2010)
Open Eye Scientific Software
-
-
-
55
-
-
84860134058
-
-
Available from last accessed 15 Dec 2012]
-
RCSB Protein Data Bank. Available from: Http://www.rcsb.org/pdb/home/home.do [last accessed 15 Dec 2012]
-
RCSB Protein Data Bank
-
-
-
56
-
-
33846212271
-
Comparison of shapematching and docking as virtual screening tools
-
Hawkins PCD, Skillman AG, Nicholls A. Comparison of shapematching and docking as virtual screening tools. J Med Chem 2007; 50:74-82.
-
(2007)
J Med Chem
, vol.50
, pp. 4-82
-
-
Hawkins, P.C.D.1
Skillman, A.G.2
Nicholls, A.3
-
57
-
-
84862698741
-
PubChem3D: Shape compatibility filtering using molecular shape quadrupoles
-
Kim S, Bolton EE, Bryant SH. PubChem3D: Shape compatibility filtering using molecular shape quadrupoles. J Cheminform 2011;3:25 (1-14)
-
(2011)
J Cheminform
, vol.3
, Issue.25
, pp. 1-14
-
-
Kim, S.1
Bolton, E.E.2
Bryant, S.H.3
-
58
-
-
0000629279
-
Mathematical contributions to the theory of evolution III Regression, heredity, and panmixia
-
Pearson K. Mathematical contributions to the theory of evolution. III. Regression, heredity, and panmixia. Phil Trans R Soc Lond A 1896;187:253-318.
-
(1896)
Phil Trans R Soc Lond A
, vol.187
, pp. 253-318
-
-
Pearson, K.1
-
59
-
-
84855199947
-
-
R Core Team R version 2.11.1, 2010, R Foundation for Statistical Computing, Vienna, Austria 2012. Available from last accessed 3 Mar 2013]
-
R Core Team R: A language and environment for statistical computing. version 2.11.1, 2010, R Foundation for Statistical Computing, Vienna, Austria 2012. Available from: Http://www. R-project.org [last accessed 3 Mar 2013]
-
A Language And Environment For Statistical Computing
-
-
-
60
-
-
0002282074
-
A new measure of rank correlation
-
Kendall M. A new measure of rank correlation. Biometrika 1938;30: 81-9.
-
(1938)
Biometrika
, vol.30
, pp. 81-89
-
-
Kendall, M.1
-
61
-
-
0000600340
-
General intelligence objectively determined and measured
-
Spearman C. General intelligence objectively determined and measured. Am J Psychol 1904;15:201-93.
-
(1904)
Am J Psychol
, vol.15
, pp. 01-93
-
-
Spearman, C.1
-
63
-
-
70350234894
-
A modeling analysis of the effects of molecular size and binding affinity on tumor targeting
-
Schmidt MM, Wittrup KD. A modeling analysis of the effects of molecular size and binding affinity on tumor targeting. Mol Cancer Ther 2009;8:2861-71.
-
(2009)
Mol Cancer Ther
, vol.8
, pp. 2861-2871
-
-
Schmidt, M.M.1
Wittrup, K.D.2
-
64
-
-
18144404059
-
Correlation of boiling points with molecular structure 1 A training set of 298 diverse organics and a test set of 9 simple inorganics
-
Katritzky AR, Mu L, Lobanov VS, Karelson M. Correlation of boiling points with molecular structure. 1. A training set of 298 diverse organics and a test set of 9 simple inorganics. J Phys Chem 1996;100:10400-7.
-
(1996)
J Phys Chem
, vol.100
, pp. 10400-10407
-
-
Katritzky, A.R.1
Mu, L.2
Lobanov, V.S.3
Karelson, M.4
-
66
-
-
0023212750
-
Inclusion of symmetry as a shape attribute in Kappa index analysis
-
Kier LB. Inclusion of symmetry as a shape attribute in Kappa index analysis. Quant Struct Act Relat 1987;6:8-12.
-
(1987)
Quant Struct Act Relat
, vol.6
, pp. 8-12
-
-
Kier, L.B.1
-
67
-
-
0142057987
-
Quantitative structure-property relationships for prediction of boiling point, vapor pressure, and melting point
-
Dearden JC. Quantitative structure-property relationships for prediction of boiling point, vapor pressure, and melting point. Environ Toxicol Chem 2003;23:1696-709.
-
(2003)
Environ Toxicol Chem
, vol.23
, pp. 696-709
-
-
Dearden, J.C.1
-
70
-
-
0001057103
-
The autocorrelation of a topological structure: A new molecular descriptor
-
Moreau G, Broto P. The autocorrelation of a topological structure: A new molecular descriptor. Nouv J Chim 1980;4:359-60.
-
(1980)
Nouv J Chim
, vol.4
, pp. 359-360
-
-
Moreau, G.1
Broto, P.2
-
71
-
-
33746929829
-
2D Autocorrelation modelling of the inhibitory activity of cytokinin-derived cyclindependent kinase inhibitors
-
González MP, Caballero J, Helguera AM, et al. 2D Autocorrelation modelling of the inhibitory activity of cytokinin-derived cyclindependent kinase inhibitors. Bull Math Biol 2006;68:735-51.
-
(2006)
Bull Math Biol
, vol.68
, pp. 35-51
-
-
González, M.P.1
Caballero, J.2
Helguera, A.M.3
-
72
-
-
0000224701
-
The coding of the three-dimensional structure of molecules by molecular transforms and its application to structure-spectra correlations and studies of biological activity
-
Schuur J, Selzer P, Gasteiger J. The coding of the three-dimensional structure of molecules by molecular transforms and its application to structure-spectra correlations and studies of biological activity. J Chem Inf Comput Sci 1996;36:334-44.
-
(1996)
J Chem Inf Comput Sci
, vol.36
, pp. 34-44
-
-
Schuur, J.1
Selzer, P.2
Gasteiger, J.3
-
73
-
-
77955560073
-
QSAR study of carboxylic acid derivatives as HIV-1 Integrase inhibitors
-
Cheng Z, Zhang Y, Fu W. QSAR study of carboxylic acid derivatives as HIV-1 Integrase inhibitors. Eur J Med Chem 2010; 45:3970-80.
-
(2010)
Eur J Med Chem
, vol.45
, pp. 3970-3980
-
-
Cheng, Z.1
Zhang, Y.2
Fu, W.3
-
74
-
-
84904311335
-
-
Yvonne Connolly Martin 3D QSAR: Current state, scope, and limitations Kubinyi H, Folkers G, Martin YC, eds. Dordrecht Kluwer/ESCOM Academic Publisher
-
Yvonne Connolly Martin 3D QSAR: Current state, scope, and limitations. In: Kubinyi H, Folkers G, Martin YC, eds. 3D QSAR in drug design: Recent advances. Dordrecht: Kluwer/ESCOM Academic Publisher; 1998:9-11.
-
(1998)
3D QSAR in Drug Design: Recent Advances
, pp. 9-11
-
-
-
75
-
-
33750290951
-
Geometric accuracy of threedimensional molecular overlays
-
Chen Q, Higgs RE, Vieth M. Geometric accuracy of threedimensional molecular overlays. J Chem Inf Model 2006;46: 1996-2002.
-
(2006)
J Chem Inf Model
, vol.46
, pp. 1996-2002
-
-
Chen, Q.1
Higgs, R.E.2
Vieth, M.3
-
76
-
-
84904310061
-
-
version 9.3 Schrodinger, LLC, New York, N.Y.
-
Maestro, version 9.3, 2012, Schrodinger, LLC, New York, N.Y.
-
(2012)
Maestro
-
-
-
77
-
-
78149267865
-
Investigating the correlations among the chemical structures, bioactivity profiles and molecular targets of small molecules
-
Cheng T, Wang Y, Bryant SH. Investigating the correlations among the chemical structures, bioactivity profiles and molecular targets of small molecules. Bioinformatics 2010;26:2881-8.
-
(2010)
Biopyformatics
, vol.126
, pp. 881-888
-
-
Cheng, T.1
Wang, Y.2
Bryant, S.H.3
-
78
-
-
44449165575
-
Novel approach to structure-based pharmacophore search using computational geometry and shape matching techniques
-
Ebalunode JO, Ouyang Z, Liang J, Zheng W. Novel approach to structure-based pharmacophore search using computational geometry and shape matching techniques. J Chem Inf Model 2008;48: 889-901.
-
(2008)
J Chem Inf Model
, vol.48
, pp. 889-901
-
-
Ebalunode, J.O.1
Ouyang, Z.2
Liang, J.3
Zheng, W.4
-
79
-
-
0001715540
-
Flexibility, conformation spaces, and bioactivity
-
Becker OM, Levy Y, Ravitz O. Flexibility, conformation spaces, and bioactivity. J Phys Chem B 2000;104:2123-35.
-
(2000)
J Phys Chem B
, vol.104
, pp. 2123-2135
-
-
Becker, O.M.1
Levy, Y.2
Ravitz, O.3
-
80
-
-
33244483907
-
On evaluating moleculardocking methods for pose prediction and enrichment factors
-
Chen H, Lyne PD, Giordanetto F, et al. On evaluating moleculardocking methods for pose prediction and enrichment factors. J Chem Inf Model 2006;46:401-15.
-
(2006)
J Chem Inf Model
, vol.46
, pp. 01-15
-
-
Chen, H.1
Lyne, P.D.2
Giordanetto, F.3
-
82
-
-
84870309942
-
In silico classification and virtual screening of maleimide derivatives using projection to latent structures discriminant analysis (PLS-DA) and hybrid docking
-
Pacureanu L, Crisan L, Bora A, et al. In silico classification and virtual screening of maleimide derivatives using projection to latent structures discriminant analysis (PLS-DA) and hybrid docking. Monatsh Chem 2012;143:1559-73.
-
(2012)
Monatsh Chem
, vol.143
, pp. 1559-1573
-
-
Pacureanu, L.1
Crisan, L.2
Bora, A.3
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