-
1
-
-
0037082324
-
Target validation of G-protein coupled receptors
-
Wise A, Gearing K, Rees S. Target validation of G-protein coupled receptors. Drug Discov Today 2002; 7: 235-246.
-
(2002)
Drug Discov Today
, vol.7
, pp. 235-246
-
-
Wise, A.1
Gearing, K.2
Rees, S.3
-
2
-
-
42149181885
-
Structural diversity of G protein-coupled receptors and significance for drug discovery
-
Lagerström MC, Schiöth HB. Structural diversity of G protein-coupled receptors and significance for drug discovery. Nat Rev Drug Discov 2008; 7: 339-357.
-
(2008)
Nat Rev Drug Discov
, vol.7
, pp. 339-357
-
-
Lagerström, M.C.1
Schiöth, H.B.2
-
3
-
-
0036603905
-
Chemical space navigation in lead discovery
-
Oprea TI. Chemical space navigation in lead discovery. Curr Opin Chem Biol 2002; 6: 384-389.
-
(2002)
Curr Opin Chem Biol
, vol.6
, pp. 384-389
-
-
Oprea, T.I.1
-
4
-
-
0037124196
-
Drugs, leads, and drug-likeness: An analysis of some recently launched drugs
-
Proudfoot JR, John R. Drugs, leads, and drug-likeness: An analysis of some recently launched drugs. Bioorg Med Chem Lett 2002; 12: 1647-1650.
-
(2002)
Bioorg Med Chem Lett
, vol.12
, pp. 1647-1650
-
-
Proudfoot, J.R.1
John, R.2
-
5
-
-
13944255377
-
Structure-based drug discovery using GPCR homology modeling: Successful virtual screening for antagonists of the alpha1A adrenergic receptor
-
Evers A, Klabunde T. Structure-based drug discovery using GPCR homology modeling: Successful virtual screening for antagonists of the alpha1A adrenergic receptor. J Med Chem 2005; 48: 1088-1097.
-
(2005)
J Med Chem
, vol.48
, pp. 1088-1097
-
-
Evers, A.1
Klabunde, T.2
-
6
-
-
0037963157
-
Structure-based identification of binding sites, native ligands and potential inhibitors for G-protein coupled receptors
-
Cavasotto CN, Orry AJW, Abagyan RA. Structure-based identification of binding sites, native ligands and potential inhibitors for G-protein coupled receptors. Proteins 2003; 51: 423-433.
-
(2003)
Proteins
, vol.51
, pp. 423-433
-
-
Cavasotto, C.N.1
Orry, A.J.W.2
Abagyan, R.A.3
-
7
-
-
0003410791
-
-
3rd edn. New York: Springer Verlag
-
Kohonen T. Self-Organizing Maps, 3rd edn. New York: Springer Verlag, 2000.
-
(2000)
Self-Organizing Maps
-
-
Kohonen, T.1
-
8
-
-
84887006810
-
A nonlinear mapping for data structure analysis
-
Sammon, JE. A nonlinear mapping for data structure analysis. IEEE Trans. Comput., 1969; C-18, 401-409.
-
(1969)
IEEE Trans. Comput.
, vol.C-18
, pp. 401-409
-
-
Sammon, J.E.1
-
10
-
-
0141563645
-
Ligand-based combinatorial design of selective purinergic receptor (A2A) antagonists using self-organizing maps
-
Schneider G, Nettekoven M. Ligand-based combinatorial design of selective purinergic receptor (A2A) antagonists using self-organizing maps. J Comb Chem 2003; 5: 233-237.
-
(2003)
J Comb Chem
, vol.5
, pp. 233-237
-
-
Schneider, G.1
Nettekoven, M.2
-
11
-
-
0032234687
-
Advances in diversity profiling and combinatorial series design
-
Agrafiotis DK, Myslik JC, Salemme FR. Advances in diversity profiling and combinatorial series design. Mol Divers 1999; 4: 1-22.
-
(1999)
Mol Divers
, vol.4
, pp. 1-22
-
-
Agrafiotis, D.K.1
Myslik, J.C.2
Salemme, F.R.3
-
13
-
-
49449113445
-
Design and exploration of target-selective chemical space representations
-
Vogt I, Bajorath J. Design and exploration of target-selective chemical space representations. J Chem Inf Model 2008; 48: 1389-1395.
-
(2008)
J Chem Inf Model
, vol.48
, pp. 1389-1395
-
-
Vogt, I.1
Bajorath, J.2
-
14
-
-
0033217466
-
Analysis of a large structure/biological activity data set using recursive partitioning
-
Rusinko A III, Farmen MW, Lambert CG, Brown PL, Young SS. Analysis of a large structure/biological activity data set using recursive partitioning. J Chem Inf Comput Sci 1999; 39: 1017-1026.
-
(1999)
J Chem Inf Comput Sci
, vol.39
, pp. 1017-1026
-
-
Rusinko III, A.1
Farmen, M.W.2
Lambert, C.G.3
Brown, P.L.4
Young, S.S.5
-
15
-
-
0000128084
-
Recursive partitioning analysis of a large structureactivity data set using three-dimensional descriptors
-
Chen X, Rusinko A, Young SS. Recursive partitioning analysis of a large structureactivity data set using three-dimensional descriptors. J Chem Inf Comput Sci 1998; 38: 1054-1062.
-
(1998)
J Chem Inf Comput Sci
, vol.38
, pp. 1054-1062
-
-
Chen, X.1
Rusinko, A.2
Young, S.S.3
-
16
-
-
0035233268
-
Recursive partitioning analysis of μ-opiate receptor high throughput screening results
-
Horvath D. Recursive partitioning analysis of μ-opiate receptor high throughput screening results. SAR QSAR Environ Res 2001; 12: 181-212.
-
(2001)
SAR QSAR Environ Res
, vol.12
, pp. 181-212
-
-
Horvath, D.1
-
17
-
-
33749842822
-
Optimization of the biological activity of combinatorial compound libraries by a genetic algorithm
-
Weber L, Wallbaum S, Broger C, Gubernator K. Optimization of the biological activity of combinatorial compound libraries by a genetic algorithm. Angew Chem Int Ed Engl 1995; 34: 2280-2282.
-
(1995)
Angew Chem Int Ed Engl
, vol.34
, pp. 2280-2282
-
-
Weber, L.1
Wallbaum, S.2
Broger, C.3
Gubernator, K.4
-
19
-
-
11144237578
-
A screening library for peptide activated G-protein coupled receptors. 1. The test set
-
Lavrador K, Murphy B, Saunders J, Struthers S, Wang X, Williams J. A screening library for peptide activated G-protein coupled receptors. 1. The test set. J Med Chem 2004; 47: 6864-6874.
-
(2004)
J Med Chem
, vol.47
, pp. 6864-6874
-
-
Lavrador, K.1
Murphy, B.2
Saunders, J.3
Struthers, S.4
Wang, X.5
Williams, J.6
-
20
-
-
0036827077
-
Property-based design of GPCR-targeted library
-
Balakin KV, Tkachenko SE, Lang SA, Okun I, Ivashchenko AA, Savchuk NP. Property-based design of GPCR-targeted library. J Chem Inf Comput Sci 2002; 42: 1332-1342.
-
(2002)
J Chem Inf Comput Sci
, vol.42
, pp. 1332-1342
-
-
Balakin, K.V.1
Tkachenko, S.E.2
Lang, S.A.3
Okun, I.4
Ivashchenko, A.A.5
Savchuk, N.P.6
-
21
-
-
0141994398
-
Structure-based versus property-based approaches in the design of G-protein-coupled receptor-targeted libraries
-
Balakin KV, Lang SA, Skorenko AV, Tkachenko SE, Ivashchenko AA, Savchuk NP. Structure-based versus property-based approaches in the design of G-protein-coupled receptor-targeted libraries. J Chem Inf Comput Sci 2003; 43: 1553-1562.
-
(2003)
J Chem Inf Comput Sci
, vol.43
, pp. 1553-1562
-
-
Balakin, K.V.1
Lang, S.A.2
Skorenko, A.V.3
Tkachenko, S.E.4
Ivashchenko, A.A.5
Savchuk, N.P.6
-
22
-
-
0036708537
-
Selecting screening candidates for kinase and G-protein coupled receptor targets using neural networks
-
Manallack DT, Pitt WR, Gancia E, Montana JG, Livingstone DJ, Ford MG, Whitley DC. Selecting screening candidates for kinase and G-protein coupled receptor targets using neural networks. J Chem Inf Comp Sci 2002; 42: 1256-1262.
-
(2002)
J Chem Inf Comp Sci
, vol.42
, pp. 1256-1262
-
-
Manallack, D.T.1
Pitt, W.R.2
Gancia, E.3
Montana, J.G.4
Livingstone, D.J.5
Ford, M.G.6
Whitley, D.C.7
-
23
-
-
2342565108
-
Prediction of biological targets using probabilistic neural networks and atom-type descriptors
-
Niwa T. Prediction of biological targets using probabilistic neural networks and atom-type descriptors. J Med Chem 2004; 47: 2645-2650.
-
(2004)
J Med Chem
, vol.47
, pp. 2645-2650
-
-
Niwa, T.1
-
24
-
-
0036933950
-
Multiobjective optimization of combinatorial libraries
-
Agrafiotis DK. Multiobjective optimization of combinatorial libraries. Mol Divers 2002; 5, 209-230.
-
(2002)
Mol Divers
, vol.5
, pp. 209-230
-
-
Agrafiotis, D.K.1
-
25
-
-
0031035181
-
An information-intensive approach to the molecular pharmacology of cancer
-
Weinstein JN, Myers TG, O'Connor PM, Friend SH, Fornace AJ Jr., Kohn KW, Fojo T, Bates SE, Rubinstein LV, Anderson NL, Buolamwini JK, van Osdol WW, Monks AP, Scudiero DA, Sausville EA, Zaharevitz DW, Bunow B, Viswanadhan VN, Johnson GS, Wittes RE, Paull KD. An information-intensive approach to the molecular pharmacology of cancer. Science 1997; 275: 343-349.
-
(1997)
Science
, vol.275
, pp. 343-349
-
-
Weinstein, J.N.1
Myers, T.G.2
O'Connor, P.M.3
Friend, S.H.4
Fornace Jr., A.J.5
Kohn, K.W.6
Fojo, T.7
Bates, S.E.8
Rubinstein, L.V.9
Anderson, N.L.10
Buolamwini, J.K.11
van Osdol, W.W.12
Monks, A.P.13
Scudiero, D.A.14
Sausville, E.A.15
Zaharevitz, D.W.16
Bunow, B.17
Viswanadhan, V.N.18
Johnson, G.S.19
Wittes, R.E.20
Paull, K.D.21
more..
-
26
-
-
4043121114
-
Computational chemogenomics approaches to systematic knowledge -based drug discovery
-
Mestres J. Computational chemogenomics approaches to systematic knowledge -based drug discovery. Curr Opin Drug Discov Devel 2004; 7: 304-313.
-
(2004)
Curr Opin Drug Discov Devel
, vol.7
, pp. 304-313
-
-
Mestres, J.1
-
27
-
-
1842532337
-
Chemogenomics: an emerging strategy for rapid target and drug discovery
-
Bredel M, Jacoby E. Chemogenomics: an emerging strategy for rapid target and drug discovery. Nat Rev Genet 2004; 5: 262-275.
-
(2004)
Nat Rev Genet
, vol.5
, pp. 262-275
-
-
Bredel, M.1
Jacoby, E.2
-
28
-
-
3342907009
-
Exploring the chemogenomic knowledge space with annotated chemical libraries
-
Savchuk NP, Balakin KV, Tkachenko SE. Exploring the chemogenomic knowledge space with annotated chemical libraries. Curr Opin Chem Biol 2004; 8: 412-417.
-
(2004)
Curr Opin Chem Biol
, vol.8
, pp. 412-417
-
-
Savchuk, N.P.1
Balakin, K.V.2
Tkachenko, S.E.3
-
30
-
-
0036050211
-
Pharmacogenomic analysis: correlating molecular substructure classes with microarray gene expression data
-
Blower PE, Yang C, Fligner MA, Verducci JS, Yu L, Richman S, Weinstein JN. Pharmacogenomic analysis: correlating molecular substructure classes with microarray gene expression data. Pharmacogenomics J 2002; 2: 259-271.
-
(2002)
Pharmacogenomics J
, vol.2
, pp. 259-271
-
-
Blower, P.E.1
Yang, C.2
Fligner, M.A.3
Verducci, J.S.4
Yu, L.5
Richman, S.6
Weinstein, J.N.7
-
31
-
-
0037075063
-
Mining the National Cancer Institute's tumor-screening database: Identification of compounds with similar cellular activities
-
Rabow AA, Shoemaker RH, Sausville EA, Covell DG. Mining the National Cancer Institute's tumor-screening database: Identification of compounds with similar cellular activities. J Med Chem 2002; 45: 818-840.
-
(2002)
J Med Chem
, vol.45
, pp. 818-840
-
-
Rabow, A.A.1
Shoemaker, R.H.2
Sausville, E.A.3
Covell, D.G.4
-
32
-
-
0012827203
-
Establishing connections between microarray expression data and chemotherapeutic cancer pharmacology
-
Wallqvist A, Rabow AA, Shoemaker RH, Sausville EA, Covell DG. Establishing connections between microarray expression data and chemotherapeutic cancer pharmacology. Mol Cancer Ther 2002; 1: 311-320.
-
(2002)
Mol Cancer Ther
, vol.1
, pp. 311-320
-
-
Wallqvist, A.1
Rabow, A.A.2
Shoemaker, R.H.3
Sausville, E.A.4
Covell, D.G.5
-
33
-
-
33748467107
-
Screening of an annotated compound library for drug activity in a resistant myeloma cell line
-
Rickardson L, Fryknäs M, Haglund C, Lövborg H, Nygren P, Gustafsson MG, Isaksson A, Larsson R. Screening of an annotated compound library for drug activity in a resistant myeloma cell line. Cancer Chemother Pharmacol 2006; 58: 749-758.
-
(2006)
Cancer Chemother Pharmacol
, vol.58
, pp. 749-758
-
-
Rickardson, L.1
Fryknäs, M.2
Haglund, C.3
Lövborg, H.4
Nygren, P.5
Gustafsson, M.G.6
Isaksson, A.7
Larsson, R.8
-
34
-
-
0141521869
-
Biological mechanism profiling using an annotated compound library
-
Root DE, Flaherty SP, Kelley BP, Stockwell BR. Biological mechanism profiling using an annotated compound library. Chem Biol 2003; 10: 881-892.
-
(2003)
Chem Biol
, vol.10
, pp. 881-892
-
-
Root, D.E.1
Flaherty, S.P.2
Kelley, B.P.3
Stockwell, B.R.4
-
35
-
-
33746872563
-
Using high-throughput screening data to discriminate compounds with single-target effects from those with side effects
-
Klekota J, Brauner E, Roth FP, Schreiber SL. Using high-throughput screening data to discriminate compounds with single-target effects from those with side effects. J Chem Inf Model 2006; 46: 1549-1562.
-
(2006)
J Chem Inf Model
, vol.46
, pp. 1549-1562
-
-
Klekota, J.1
Brauner, E.2
Roth, F.P.3
Schreiber, S.L.4
-
36
-
-
0036775883
-
Small molecule affinity fingerprinting. A tool for enzyme family subclassification, target identification, and inhibitor design
-
Greenbaum DC, Arnold WD, Lu F, Hayrapetian L, Baruch A, Krumrine J, Toba S, Chehade K, Brömme D, Kuntz ID, Bogyo M. Small molecule affinity fingerprinting. A tool for enzyme family subclassification, target identification, and inhibitor design. Chem Biol 2002; 9: 1085-1094.
-
(2002)
Chem Biol
, vol.9
, pp. 1085-1094
-
-
Greenbaum, D.C.1
Arnold, W.D.2
Lu, F.3
Hayrapetian, L.4
Baruch, A.5
Krumrine, J.6
Toba, S.7
Chehade, K.8
Brömme, D.9
Kuntz, I.D.10
Bogyo, M.11
-
37
-
-
1542358841
-
Kinomics-structural biology and chemogenomics of kinase inhibitors and targets
-
Vieth M, Higgs RE, Robertson DH, Shapiro M, Gragg EA, Hemmerle H. Kinomics-structural biology and chemogenomics of kinase inhibitors and targets. Biochim Biophys Acta 2004; 1697: 243-257.
-
(2004)
Biochim Biophys Acta
, vol.1697
, pp. 243-257
-
-
Vieth, M.1
Higgs, R.E.2
Robertson, D.H.3
Shapiro, M.4
Gragg, E.A.5
Hemmerle, H.6
-
38
-
-
19744365702
-
A small molecule-kinase interaction map for clinical kinase inhibitors
-
Fabian MA, Biggs WH III, Treiber DK, Atteridge CE, Azimioara MD, Benedetti MG, Carter TA, Ciceri P, Edeen PT, Floyd M, Ford JM, Galvin M, Gerlach JL, Grotzfeld RM, Herrgard S, Insko DE, Insko MA, Lai AG, Lélias JM, Mehta SA, Milanov ZV, Velasco AM, Wodicka LM, Patel HK, Zarrinkar PP, Lockhart DJ. A small molecule-kinase interaction map for clinical kinase inhibitors. Nat Biotechnol 2005; 23: 329-236.
-
(2005)
Nat Biotechnol
, vol.23
, pp. 236-329
-
-
Fabian, M.A.1
Biggs III, W.H.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..
-
39
-
-
23844456015
-
Chemical and biological profiling of an annotated compound library directed to the nuclear receptor family
-
Cases M, García-Serna R, Hettne K, Weeber M, van der Lei J, Boyer S, Mestres J. Chemical and biological profiling of an annotated compound library directed to the nuclear receptor family. Curr Top Med Chem 2005; 5: 763-772.
-
(2005)
Curr Top Med Chem
, vol.5
, pp. 763-772
-
-
Cases, M.1
García-Serna, R.2
Hettne, K.3
Weeber, M.4
van der Lei, J.5
Boyer, S.6
Mestres, J.7
-
40
-
-
33745093139
-
A chemogenomic approach to discovering target-selective drugs
-
Janzen WP, Hodge CN. A chemogenomic approach to discovering target-selective drugs. Chem Biol Drug Des 2006; 76: 85-86.
-
(2006)
Chem Biol Drug Des
, vol.76
, pp. 85-86
-
-
Janzen, W.P.1
Hodge, C.N.2
-
41
-
-
21744450105
-
Comprehensive computational assessment of ADME properties using mapping techniques
-
Balakin KV, Ivanenkov YA, Savchuk NP, Ivashchenko AA, Ekins S. Comprehensive computational assessment of ADME properties using mapping techniques. Curr Drug Discov Technol 2005; 2: 99-113.
-
(2005)
Curr Drug Discov Technol
, vol.2
, pp. 99-113
-
-
Balakin, K.V.1
Ivanenkov, Y.A.2
Savchuk, N.P.3
Ivashchenko, A.A.4
Ekins, S.5
-
42
-
-
0043031339
-
Predicting ADME properties and side effects: The BioPrint approach
-
Krejsa CM, Horvath D, Rogalski SL, Penzotti JE, Mao B, Barbosa F, Migeon JC. Predicting ADME properties and side effects: The BioPrint approach. Curr Opin Drug Discov Devel 2003; 6: 470-480.
-
(2003)
Curr Opin Drug Discov Devel
, vol.6
, pp. 470-480
-
-
Krejsa, C.M.1
Horvath, D.2
Rogalski, S.L.3
Penzotti, J.E.4
Mao, B.5
Barbosa, F.6
Migeon, J.C.7
-
43
-
-
20944433525
-
Development of a large-scale chemogenomics database to improve drug candidate selection and to understand mechanisms of chemical toxicity and action
-
Ganter B, Tugendreich S, Pearson CI, Ayanoglu E, Baumhueter S, Bostian KA, Brady L, Browne LJ, Calvin JT, Day GJ, Breckenridge N, Dunlea S, Eynon BP, Furness LM, Ferng J, Fielden MR, Fujimoto SY, Gong L, Hu C, Idury R, Judo MS, Kolaja KL, Lee MD, McSorley C, Minor JM, Nair RV, Natsoulis G, Nguyen P, Nicholson SM, Pham H, Roter AH, Sun D, Tan S, Thode S, Tolley AM, Vladimirova A, Yang J, Zhou Z, Jarnagin K. Development of a large-scale chemogenomics database to improve drug candidate selection and to understand mechanisms of chemical toxicity and action. J Biotechnol 2005; 119: 219-244.
-
(2005)
J Biotechnol
, vol.119
, pp. 219-244
-
-
Ganter, B.1
Tugendreich, S.2
Pearson, C.I.3
Ayanoglu, E.4
Baumhueter, S.5
Bostian, K.A.6
Brady, L.7
Browne, L.J.8
Calvin, J.T.9
Day, G.J.10
Breckenridge, N.11
Dunlea, S.12
Eynon, B.P.13
Furness, L.M.14
Ferng, J.15
Fielden, M.R.16
Fujimoto, S.Y.17
Gong, L.18
Hu, C.19
Idury, R.20
Judo, M.S.21
Kolaja, K.L.22
Lee, M.D.23
McSorley, C.24
Minor, J.M.25
Nair, R.V.26
Natsoulis, G.27
Nguyen, P.28
Nicholson, S.M.29
Pham, H.30
Roter, A.H.31
Sun, D.32
Tan, S.33
Thode, S.34
Tolley, A.M.35
Vladimirova, A.36
Yang, J.37
Zhou, Z.38
Jarnagin, K.39
more..
-
44
-
-
33750360495
-
QSAR modeling of in vitro inhibition of cytochrome P450 3A4
-
Mao B, Gozalbes R, Barbosa F, Migeon J, Merrick S, Kamm K, Wong E, Costales C, Shi W, Wu C, Froloff N. QSAR modeling of in vitro inhibition of cytochrome P450 3A4. J Chem Inf Model 2006; 46: 2125-2134.
-
(2006)
J Chem Inf Model
, vol.46
, pp. 2125-2134
-
-
Mao, B.1
Gozalbes, R.2
Barbosa, F.3
Migeon, J.4
Merrick, S.5
Kamm, K.6
Wong, E.7
Costales, C.8
Shi, W.9
Wu, C.10
Froloff, N.11
-
45
-
-
0037365125
-
Neighborhood behavior of in silico structural spaces with respect to in vitro activity spaces-A novel understanding of the molecular similarity principle in the context of multiple receptor binding profiles
-
Horvath D, Jeandenans C. Neighborhood behavior of in silico structural spaces with respect to in vitro activity spaces-A novel understanding of the molecular similarity principle in the context of multiple receptor binding profiles. J Chem Inf Comput Sci 2003; 43: 680-690.
-
(2003)
J Chem Inf Comput Sci
, vol.43
, pp. 680-690
-
-
Horvath, D.1
Jeandenans, C.2
-
46
-
-
27144503431
-
G-protein-coupled receptor affinity prediction based on the use of a profiling dataset: QSAR design, synthesis, and experimental validation
-
Rolland C, Gozalbes R, Nicolaï E, Paugam MF, Coussy L, Barbosa F, Horvath D, Revah F. G-protein-coupled receptor affinity prediction based on the use of a profiling dataset: QSAR design, synthesis, and experimental validation. J Med Chem 2005; 48: 6563-6574.
-
(2005)
J Med Chem
, vol.48
, pp. 6563-6574
-
-
Rolland, C.1
Gozalbes, R.2
Nicolaï, E.3
Paugam, M.F.4
Coussy, L.5
Barbosa, F.6
Horvath, D.7
Revah, F.8
-
47
-
-
4544285933
-
Iconix Pharmaceuticals Inc. -Removing barriers to efficient drug discovery through chemogenomics
-
Engelberg A. Iconix Pharmaceuticals, Inc.-Removing barriers to efficient drug discovery through chemogenomics. Pharmacogenomics 2004; 5: 741-744.
-
(2004)
Pharmacogenomics
, vol.5
, pp. 741-744
-
-
Engelberg, A.1
-
48
-
-
33644945170
-
-
New York: Wiley-VCH
-
Olah M, Mracec M, Ostopovici L, Rad R, Bora A, Hadaruga N, Olah I, Banda M, Simon Z, Mracec M, Oprea TI. Chemoinformatics in Drug Discovery, pp. 223-239. New York: Wiley-VCH, 2004.
-
(2004)
Chemoinformatics in Drug Discovery
, pp. 223-239
-
-
Olah, M.1
Mracec, M.2
Ostopovici, L.3
Rad, R.4
Bora, A.5
Hadaruga, N.6
Olah, I.7
Banda, M.8
Simon, Z.9
Mracec, M.10
Oprea, T.I.11
-
49
-
-
33745391215
-
Prediction of biological targets for compounds using multiple-category Bayesian models trained on chemogenomics databases
-
Nidhi, Glick M, Davies JW, Jenkins JL. Prediction of biological targets for compounds using multiple-category Bayesian models trained on chemogenomics databases. J Chem Inf Model 2006; 46: 1124-1133.
-
(2006)
J Chem Inf Model
, vol.46
, pp. 1124-1133
-
-
Nidhi1
Glick, M.2
Davies, J.W.3
Jenkins, J.L.4
-
50
-
-
58149116805
-
Ligand-target prediction using winnow and naive Bayesian algorithms and the implications of overall performance statistics
-
Nigsch F, Bender A, Jenkins JL, Mitchell JB. Ligand-target prediction using winnow and naive Bayesian algorithms and the implications of overall performance statistics. J Chem Inf Model 2008; 48:P 2313-P 2325.
-
(2008)
J Chem Inf Model
, vol.48
-
-
Nigsch, F.1
Bender, A.2
Jenkins, J.L.3
Mitchell, J.B.4
-
51
-
-
33746275630
-
In silico classification of hERG channel blockers: A knowledge- based strategy
-
Dubus E, Ijjaali I, Petitet F, Michel A. In silico classification of hERG channel blockers: A knowledge- based strategy. Chem Med Chem 2006; 1: 622-630.
-
(2006)
Chem Med Chem
, vol.1
, pp. 622-630
-
-
Dubus, E.1
Ijjaali, I.2
Petitet, F.3
Michel, A.4
-
52
-
-
34247644786
-
Assessing potency of c-Jun N-terminal kinase 3 (JNK3) inhibitors using 2D molecular descriptors and binary QSAR methodology
-
Ijjaali I, Petitet F, Dubus E, Barberan O, Michel A. Assessing potency of c-Jun N-terminal kinase 3 (JNK3) inhibitors using 2D molecular descriptors and binary QSAR methodology. Bioorg Med Chem 2007; 15: 4256-4264.
-
(2007)
Bioorg Med Chem
, vol.15
, pp. 4256-4264
-
-
Ijjaali, I.1
Petitet, F.2
Dubus, E.3
Barberan, O.4
Michel, A.5
-
53
-
-
53049100972
-
Ligand-based virtual screening to identify new T-type calcium channel blockers
-
Ijjaali I, Barrere C, Nargeot J, Petitet F, Bourinet E. Ligand-based virtual screening to identify new T-type calcium channel blockers. Channels (Austin) 2007; 1: 300-304.
-
(2007)
Channels (Austin)
, vol.1
, pp. 300-304
-
-
Ijjaali, I.1
Barrere, C.2
Nargeot, J.3
Petitet, F.4
Bourinet, E.5
-
54
-
-
18344363754
-
Prospective exploration of synthetically feasible, medicinal relevant chemical space
-
Schürer SC, Tyagi P, Muskal SM. Prospective exploration of synthetically feasible, medicinal relevant chemical space. J Chem Inf Model 2005; 45: 239-248.
-
(2005)
J Chem Inf Model
, vol.45
, pp. 239-248
-
-
Schürer, S.C.1
Tyagi, P.2
Muskal, S.M.3
-
55
-
-
34548317031
-
Chemogenomic approaches to rational drug design
-
Rognan D. Chemogenomic approaches to rational drug design. Br J Pharmacol 2007; 152: 38-52.
-
(2007)
Br J Pharmacol
, vol.152
, pp. 38-52
-
-
Rognan, D.1
-
56
-
-
0032802397
-
Structure-activity relationship homology (SARAH): A conceptual framework for drug discovery in the genomic era
-
Frye SV. Structure-activity relationship homology (SARAH): A conceptual framework for drug discovery in the genomic era. Chem Biol 1999; 6:R 3-R 7.
-
(1999)
Chem Biol
, vol.6
-
-
Frye, S.V.1
-
57
-
-
0036628560
-
An ontology for pharmaceutical ligands and its application for in silic o screening and library design
-
Schuffenhauer A, Zimmermann J, Stoop R, van der Vyver JJ, Lecchini S, Jacoby E. An ontology for pharmaceutical ligands and its application for in silic o screening and library design. J Chem Inf Comput Sci 2002; 42: 947-955.
-
(2002)
J Chem Inf Comput Sci
, vol.42
, pp. 947-955
-
-
Schuffenhauer, A.1
Zimmermann, J.2
Stoop, R.3
van der Vyver, J.J.4
Lecchini, S.5
Jacoby, E.6
-
58
-
-
0038170311
-
Similarity metrics for ligands reflecting the similarity of the target proteins
-
Schuffenhauer A, Floersheim P, Acklin P, Jacoby E. Similarity metrics for ligands reflecting the similarity of the target proteins. J Chem Inf Comp Sci 2003; 43: 391-405.
-
(2003)
J Chem Inf Comp Sci
, vol.43
, pp. 391-405
-
-
Schuffenhauer, A.1
Floersheim, P.2
Acklin, P.3
Jacoby, E.4
-
59
-
-
2942668771
-
The design of screening libraries targeted at G-protein coupled receptors
-
Crossley R. The design of screening libraries targeted at G-protein coupled receptors. Curr Top Med Chem 2004; 4: 581-588.
-
(2004)
Curr Top Med Chem
, vol.4
, pp. 581-588
-
-
Crossley, R.1
-
60
-
-
0343339895
-
A three binding site hypothesis for the interaction of ligands with monoamine G protein -coupled receptors: Implications for combinatorial ligand design
-
Jacoby E, Fauchere JL, Raimbaud E, Ollivier E, Michel A, Spedding M. A three binding site hypothesis for the interaction of ligands with monoamine G protein -coupled receptors: Implications for combinatorial ligand design. Quant Struct Activ Relat 1999; 18: 561-572.
-
(1999)
Quant Struct Activ Relat
, vol.18
, pp. 561-572
-
-
Jacoby, E.1
Fauchere, J.L.2
Raimbaud, E.3
Ollivier, E.4
Michel, A.5
Spedding, M.6
-
61
-
-
10044266768
-
Generalization of a targeted library design protocol: Application to 5-HT7 receptor ligands
-
Nordling E, Homan E. Generalization of a targeted library design protocol: Application to 5-HT7 receptor ligands. J Chem Inf Comput Sci 2004; 44: 2207-2215.
-
(2004)
J Chem Inf Comput Sci
, vol.44
, pp. 2207-2215
-
-
Nordling, E.1
Homan, E.2
-
62
-
-
26944463088
-
Virtual screen for ligands of orphan G protein-coupled receptors
-
Bock JR, Gough DA. Virtual screen for ligands of orphan G protein-coupled receptors. J Chem Inf Model 2005; 45: 1402-1414.
-
(2005)
J Chem Inf Model
, vol.45
, pp. 1402-1414
-
-
Bock, J.R.1
Gough, D.A.2
-
63
-
-
28444472402
-
Improved approach for proteochemometrics modeling: application to organic compound-amine G protein-coupled receptor interactions
-
Lapinsh M, Prusis P, Uhlén S, Wikberg JES. Improved approach for proteochemometrics modeling: application to organic compound-amine G protein-coupled receptor interactions. Bioinformatics 2005; 21: 4289-4296.
-
(2005)
Bioinformatics
, vol.21
, pp. 4289-4296
-
-
Lapinsh, M.1
Prusis, P.2
Uhlén, S.3
Wikberg, J.E.S.4
-
65
-
-
33644875256
-
GLIDA: GPCR-ligand database for chemical genomic drug discovery
-
Okuno Y, Yang J, Taneishi K, Yabuuchi H, Tsujimoto G. GLIDA: GPCR-ligand database for chemical genomic drug discovery. Nucleic Acids Res 2006; 34:D 673-D 677.
-
(2006)
Nucleic Acids Res
, vol.34
-
-
Okuno, Y.1
Yang, J.2
Taneishi, K.3
Yabuuchi, H.4
Tsujimoto, G.5
-
66
-
-
0004315104
-
-
New York: Wiley
-
Todeschini R, Consonni V, Mannhold R, Kubinyi H, Timmerman H. Handbook of Molecular Descriptors. New York: Wiley, 2000.
-
(2000)
Handbook of Molecular Descriptors
-
-
Todeschini, R.1
Consonni, V.2
Mannhold, R.3
Kubinyi, H.4
Timmerman, H.5
-
67
-
-
67650731066
-
Chemogenomic approaches to ligand design
-
edited by D. Rognan. Weinheim: Wiley-VCH
-
Klabunde T. Chemogenomic approaches to ligand design. In: Ligand Design for G-Protein-Coupled Receptors, edited by D. Rognan, pp. 115-135. Weinheim: Wiley-VCH, 2006.
-
(2006)
Ligand Design for G-Protein-Coupled Receptors
, pp. 115-135
-
-
Klabunde, T.1
-
68
-
-
0034144269
-
Chemokines: A new classification system and their role in immunity
-
Zlotnik A, Yoshie O. Chemokines: A new classification system and their role in immunity. Immunity 2000; 12: 121-127.
-
(2000)
Immunity
, vol.12
, pp. 121-127
-
-
Zlotnik, A.1
Yoshie, O.2
-
70
-
-
45849127580
-
Regulators of chemokine receptor activity as promising anticancer therapeutics
-
Balakin KV, Ivanenkov YA, Tkachenko SE, Kiselyov AS, Ivachtchenko AV. Regulators of chemokine receptor activity as promising anticancer therapeutics. Curr Cancer Drug Targets 2008; 8: 299-340.
-
(2008)
Curr Cancer Drug Targets
, vol.8
, pp. 299-340
-
-
Balakin, K.V.1
Ivanenkov, Y.A.2
Tkachenko, S.E.3
Kiselyov, A.S.4
Ivachtchenko, A.V.5
-
71
-
-
33645960188
-
The role of chemokines and their receptors in tumor progression and invasion: potential new targets of biological therapy
-
Allavena P, Marchesi F, Mantovani A. The role of chemokines and their receptors in tumor progression and invasion: potential new targets of biological therapy. Curr Cancer Ther Rev 2005; 1: 81-92.
-
(2005)
Curr Cancer Ther Rev
, vol.1
, pp. 81-92
-
-
Allavena, P.1
Marchesi, F.2
Mantovani, A.3
-
72
-
-
34249707951
-
The chemokine and chemokine receptor superfamilies and their molecular evolution
-
Zlotnik A, Yoshie O, Nomiyama H. The chemokine and chemokine receptor superfamilies and their molecular evolution. Genome Biol 2006; 7: 243.
-
(2006)
Genome Biol
, vol.7
, pp. 243
-
-
Zlotnik, A.1
Yoshie, O.2
Nomiyama, H.3
-
73
-
-
42149089443
-
Comparison of ligand-based and receptor-based virtual screening of HIV entry inhibitors for the CXCR4 and CCR5 receptors using 3D ligand shape matching and ligand-receptor docking
-
Pérez-Nueno VI, Ritchie DW, Rabal O, Pascual R, Borrell JI, Teixidó J. Comparison of ligand-based and receptor-based virtual screening of HIV entry inhibitors for the CXCR4 and CCR5 receptors using 3D ligand shape matching and ligand-receptor docking. J Chem Inf Model 2008; 48: 509-533.
-
(2008)
J Chem Inf Model
, vol.48
, pp. 509-533
-
-
Pérez-Nueno, V.I.1
Ritchie, D.W.2
Rabal, O.3
Pascual, R.4
Borrell, J.I.5
Teixidó, J.6
-
74
-
-
84891038282
-
Development of a structure prediction method for G protein-coupled receptors, Thesis
-
California Institute of Technology
-
Spencer EH. Development of a structure prediction method for G protein-coupled receptors. Thesis. California Institute of Technology, 2005.
-
(2005)
-
-
Spencer, E.H.1
-
75
-
-
0033178556
-
Human chemokine receptors CCR5, CCR3 and CCR2B share common polarity motif in the first extracellular loop with other human G-protein coupled receptors
-
Efremov R, Truong MJ, Darcissac EC, Zeng J, Grau O, Vergoten G, Debard C, Capron A, Bahr GM. Human chemokine receptors CCR5, CCR3 and CCR2B share common polarity motif in the first extracellular loop with other human G-protein coupled receptors. Eur J Biochem 2001; 263: 746-756.
-
(2001)
Eur J Biochem
, vol.263
, pp. 746-756
-
-
Efremov, R.1
Truong, M.J.2
Darcissac, E.C.3
Zeng, J.4
Grau, O.5
Vergoten, G.6
Debard, C.7
Capron, A.8
Bahr, G.M.9
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