-
1
-
-
34548304745
-
In silico pharmacology for drug discovery: Methods for virtual ligand screening and profiling
-
Ekins, S., Mestres, J., and Testa, B. (2008) In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling. Br. J. Pharmacol. 152, 9–20.
-
(2008)
Br. J. Pharmacol
, vol.152
, pp. 9-20
-
-
Ekins, S.1
Mestres, J.2
Testa, B.3
-
2
-
-
34548319111
-
In silico pharmacology for drug discovery: Applications to targets and beyond
-
Ekins, S., Mestres, J., and Testa, B. (2008) In silico pharmacology for drug discovery: applications to targets and beyond. Br. J. Pharmacol. 152, 21–37.
-
(2008)
Br. J. Pharmacol
, vol.152
, pp. 21-37
-
-
Ekins, S.1
Mestres, J.2
Testa, B.3
-
3
-
-
0040914011
-
Rho-sigma-pi analysis: A method for the correlation of biological activity and chemical structure
-
Hansch, C. and Fujita, T. (1964) Rho-sigma-pi analysis: a method for the correlation of biological activity and chemical structure. J. Am. Chem. Soc. 86, 1616–1626.
-
(1964)
J. Am. Chem. Soc
, vol.86
, pp. 1616-1626
-
-
Hansch, C.1
Fujita, T.2
-
4
-
-
0036516054
-
Chem-bioinformatics: Comparative QSAR at the interface between chemistry and biology
-
Hansch, C., Hoekman, D., Leo, A., Weininger, D., and Selassie, C. D. (2002) Chem-bioinformatics: comparative QSAR at the interface between chemistry and biology. Chem. Rev. 102, 783–812.
-
(2002)
Chem. Rev.
, vol.102
, pp. 783-812
-
-
Hansch, C.1
Hoekman, D.2
Leo, A.3
Weininger, D.4
Selassie, C.D.5
-
5
-
-
0041353729
-
C-QSAR: A database of 18,000 QSARs and associated biological and physical data
-
Kurup, A. (2003) C-QSAR: a database of 18,000 QSARs and associated biological and physical data. J. Comput. Aided Mol. Des. 17, 187–196.
-
(2003)
J. Comput. Aided Mol. Des
, vol.17
, pp. 187-196
-
-
Kurup, A.1
-
6
-
-
0032872173
-
How many leads from HTS?
-
Lahana, R. (1999) How many leads from HTS? Drug Discov. Today 4, 447–448.
-
(1999)
Drug Discov. Today
, vol.4
, pp. 447-448
-
-
Lahana, R.1
-
7
-
-
0036835460
-
Integration of virtual and high-throughput screening
-
Bajorath, J. (2002) Integration of virtual and high-throughput screening. Nat. Rev. Drug Discov. 1, 882–894.
-
(2002)
Nat. Rev. Drug Discov.
, vol.1
, pp. 882-894
-
-
Bajorath, J.1
-
8
-
-
0037526838
-
Similarity-based approaches to virtual screening
-
Willett, P. (2003) Similarity-based approaches to virtual screening. Biochem. Soc. Trans. 31, 603–606.
-
(2003)
Biochem. Soc. Trans.
, vol.31
, pp. 603-606
-
-
Willett, P.1
-
9
-
-
0842349389
-
Novel technologies for virtual screening
-
Lengauer, T., Lemmen, C., Rarey, M., and Zimmermann, M. (2004) Novel technologies for virtual screening. Drug Discov. Today 9, 27–34.
-
(2004)
Drug Discov. Today
, vol.9
, pp. 27-34
-
-
Lengauer, T.1
Lemmen, C.2
Rarey, M.3
Zimmermann, M.4
-
10
-
-
0038387389
-
M€uller, K., and Alanine, A. I
-
Bleicher, K. H., Böhm, H.-J., M€uller, K., and Alanine, A. I. (2003) Hit and lead generation: beyond high-throughput screening. Nat. Rev. Drug Discov. 2, 369–378.
-
(2003)
Hit and Lead Generation: Beyond High-Throughput Screening. Nat. Rev. Drug Discov.
, vol.2
, pp. 369-378
-
-
Bleicher, K.H.1
Böhm, H.-J.2
-
11
-
-
11144323163
-
Virtual screening of chemical libraries
-
Shoichet, B. K. (2004) Virtual screening of chemical libraries. Nature 432, 862–865.
-
(2004)
Nature
, vol.432
, pp. 862-865
-
-
Shoichet, B.K.1
-
12
-
-
4043121114
-
Computational chemogenomic approaches to systematic knowledge-based drug discovery
-
Mestres, J. (2004) Computational chemogenomic approaches to systematic knowledge-based drug discovery. Curr. Top. Drug Discov. Dev. 7, 304–313.
-
(2004)
Curr. Top. Drug Discov. Dev
, vol.7
, pp. 304-313
-
-
Mestres, J.1
-
13
-
-
3342907009
-
Exploring the chemogenomic knowledge space with annotated chemical libraries
-
Savchuk, N. P., Balakin, K. V., and Tkachenko, S. E. (2004) Exploring the chemogenomic knowledge space with annotated chemical libraries. Curr. Opin. Chem. Biol. 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
-
14
-
-
1842532337
-
Chemogenomics: An emerging strategy for rapid target and drug discovery
-
Bredel, M. and Jacoby, E. (2004) Chemogenomics: an emerging strategy for rapid target and drug discovery. Nat. Rev. Genetics 5, 262–275.
-
(2004)
Nat. Rev. Genetics
, vol.5
, pp. 262-275
-
-
Bredel, M.1
Jacoby, E.2
-
15
-
-
43949145741
-
Computational analysis of ligand relationships within target families
-
Bajorath, J. (2008) Computational analysis of ligand relationships within target families. Curr. Opin. Chem. Biol. 12, 352–358.
-
(2008)
Curr. Opin. Chem. Biol.
, vol.12
, pp. 352-358
-
-
Bajorath, J.1
-
18
-
-
17844411481
-
Feature selection in quantitative structure-activity relationships
-
Walters, W. P. and Goldman, B. B. (2005) Feature selection in quantitative structure-activity relationships. Curr. Opin. Drug Discov. Devel. 8, 329–333.
-
(2005)
Curr. Opin. Drug Discov. Devel
, vol.8
, pp. 329-333
-
-
Walters, W.P.1
Goldman, B.B.2
-
19
-
-
33751246188
-
Similarity-based virtual screening using 2D fingerprints
-
Willett, P. (2006) Similarity-based virtual screening using 2D fingerprints. Drug Discov. Today 11, 1046–1053.
-
(2006)
Drug Discov. Today
, vol.11
, pp. 1046-1053
-
-
Willett, P.1
-
20
-
-
68949119585
-
The topology of drug-target interaction networks: Implicit dependence on drug properties and protein families
-
Mestres, J., Gregori-Puigjané, E., Valverde, S., and Solé, R. V. (2009) The topology of drug-target interaction networks: implicit dependence on drug properties and protein families. Mol. Biosyst. 5, 1051–1057.
-
(2009)
Mol. Biosyst.
, vol.5
, pp. 1051-1057
-
-
Mestres, J.1
Gregori-Puigjané, E.2
Valverde, S.3
Solé, R.V.4
-
21
-
-
33746862161
-
SHED: Shannon entropy descriptors from topological feature distributions
-
Gregori-Puigjané, E. and Mestres, J. (2006) SHED: Shannon entropy descriptors from topological feature distributions. J. Chem. Inf. Model. 46, 1615–1622.
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 1615-1622
-
-
Gregori-Puigjané, E.1
Mestres, J.2
-
23
-
-
33846876695
-
Relating protein pharmacology by ligand chemistry
-
Keiser, M. J., Roth, B. L., Armbruster, B. N., Ernsberger, P., Irwin, J. J., and Shoichet, B. K. (2007) Relating protein pharmacology by ligand chemistry. Nat. Biotechnol. 25, 197–206.
-
(2007)
Nat. Biotechnol.
, vol.25
, pp. 197-206
-
-
Keiser, M.J.1
Roth, B.L.2
Armbruster, B.N.3
Ernsberger, P.4
Irwin, J.J.5
Shoichet, B.K.6
-
24
-
-
70449634957
-
Predicting new molecular targets for known drugs
-
Keiser, M. J., Setola, V., Irwin, J. J., Laggner, C., Abbas, A. I., Hufeisen, S. J., Jensen, N. H., Kuijer, M. B., Matos, R. C., Tran, T. B., Whaley, R., Glennon, R. A., Hert, J., Thomas, K. L. H., Edwards, D. D., Shoichet, B. K., and Roth, B. L. (2009) Predicting new molecular targets for known drugs. Nature 462, 175–182.
-
(2009)
Nature
, vol.462
, pp. 175-182
-
-
Keiser, M.J.1
Setola, V.2
Irwin, J.J.3
Laggner, C.4
Abbas, A.I.5
Hufeisen, S.J.6
Jensen, N.H.7
Kuijer, M.B.8
Matos, R.C.9
Tran, T.B.10
Whaley, R.11
Glennon, R.A.12
Hert, J.13
Thomas, K.L.H.14
Edwards, D.D.15
Shoichet, B.K.16
Roth, B.L.17
-
25
-
-
47249146126
-
Drug target identification using side-effect similarity
-
Campillos, M., Kuhn, M., Gavin, A.-C., Jensen, L. J., and Bork, P. (2008) Drug target identification using side-effect similarity. Science 321, 263–266.
-
(2008)
Science
, vol.321
, pp. 263-266
-
-
Campillos, M.1
Kuhn, M.2
Gavin, A.-C.3
Jensen, L.J.4
Bork, P.5
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