-
1
-
-
0031152087
-
Computational approaches for combinatorial library design and molecular diversity analysis
-
Blaney, J.M. and Martin, E.J. (1997) Computational approaches for combinatorial library design and molecular diversity analysis. Current Opinion in Chemical Biology, 1, 54-59.
-
(1997)
Current Opinion in Chemical Biology
, vol.1
, pp. 54-59
-
-
Blaney, J.M.1
Martin, E.J.2
-
2
-
-
0032872173
-
How many leads from HTS?
-
Lahana, R. (1999) How many leads from HTS? Drug Discovery Today, 4, 447-448.
-
(1999)
Drug Discovery Today
, vol.4
, pp. 447-448
-
-
Lahana, R.1
-
3
-
-
19044394524
-
Design and synthesis of protein superfamily-targeted chemical libraries for lead identification and optimization
-
Shuttleworth, S.J., Connors, R.V., Fu, J., Liu, J., Lizarzaburu, M.E., Qiu, W., Sharma, R., Wanska, M. and Zhang, A.J. (2005) Design and synthesis of protein superfamily-targeted chemical libraries for lead identification and optimization. Current Medicinal Chemistry, 12, 1239-1281.
-
(2005)
Current Medicinal Chemistry
, vol.12
, pp. 1239-1281
-
-
Shuttleworth, S.J.1
Connors, R.V.2
Fu, J.3
Liu, J.4
Lizarzaburu, M.E.5
Qiu, W.6
Sharma, R.7
Wanska, M.8
Zhang, A.J.9
-
4
-
-
0036827077
-
Property-based design of GPCRtargeted library
-
Balakin, K.V., Tkachenko, S.E., Lang, S.A., Okun, I., Ivashchenko, A.A., Savchuk, N.P. (2002) Property-based design of GPCRtargeted library. Journal of Chemical Information and Computer Sciences, 42, 1332-1342.
-
(2002)
Journal of Chemical Information and Computer Sciences
, 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
-
5
-
-
4344569207
-
The different strategies for designing GPCR and kinase targeted libraries
-
Lowrie, J.F., Delisle, R.K., Hobbs, D.W. and Diller, D.J. (2004) The different strategies for designing GPCR and kinase targeted libraries. Combinatorial Chemistry & High Throughput Screening, 7, 495-510.
-
(2004)
Combinatorial Chemistry & High Throughput Screening
, vol.7
, pp. 495-510
-
-
Lowrie, J.F.1
Delisle, R.K.2
Hobbs, D.W.3
Diller, D.J.4
-
6
-
-
0038174854
-
Classification scheme for the design of serine protease targeted compound libraries
-
Lang, S.A., Kozyukov, A.V., Balakin, K.V., Skorenko, A.V., Ivashchenko, A.A. and Savchuk, N.P. (2002) Classification scheme for the design of serine protease targeted compound libraries. J Comput Aided Mol Design, 16, 803-807.
-
(2002)
J Comput Aided Mol Design
, vol.16
, pp. 803-807
-
-
Lang, S.A.1
Kozyukov, A.V.2
Balakin, K.V.3
Skorenko, A.V.4
Ivashchenko, A.A.5
Savchuk, N.P.6
-
7
-
-
4344692121
-
Selection, application, and validation of a set of molecular descriptors for nuclear receptor ligands
-
Stewart, E.L., Brown, P.J., Bentley, J.A. and Willson, T.M. (2004) Selection, application, and validation of a set of molecular descriptors for nuclear receptor ligands. Combinatorial Chemistry & High Throughput Screening, 7, 407-412.
-
(2004)
Combinatorial Chemistry & High Throughput Screening
, vol.7
, pp. 407-412
-
-
Stewart, E.L.1
Brown, P.J.2
Bentley, J.A.3
Willson, T.M.4
-
8
-
-
8844262660
-
Principles for modulation of the nuclear receptor superfamily
-
Gronemeyer, H., Gustafsson, J.A. and Laudet, V. (2004) Principles for modulation of the nuclear receptor superfamily. Nature Rev Drug Discov, 3, 950-964.
-
(2004)
Nature Rev Drug Discov
, vol.3
, pp. 950-964
-
-
Gronemeyer, H.1
Gustafsson, J.A.2
Laudet, V.3
-
9
-
-
85019784653
-
Nuclear receptors and the control of metabolism
-
Francis, G.A., Fayard, E., Picard, F. and Auwerx, J. (2006) Nuclear receptors and the control of metabolism. Annual Review of Physiology, 46, 1615-1622.
-
(2006)
Annual Review of Physiology
, vol.46
, pp. 1615-1622
-
-
Francis, G.A.1
Fayard, E.2
Picard, F.3
Auwerx, J.4
-
10
-
-
34249065209
-
Orphan nuclear receptors in drug discovery
-
Shi, Y. (2007) Orphan nuclear receptors in drug discovery. Drug Discovery Today, 12, 440-445.
-
(2007)
Drug Discovery Today
, vol.12
, pp. 440-445
-
-
Shi, Y.1
-
11
-
-
33749335282
-
The connectivity map: using gene-expression signatures to connect small molecules, genes, and disease
-
Lamb, J., Crawford, E.D., Peck, D., Modell, J.W., Blat, I.C., Wrobel, M.J., Lerner, J., Brunet, J.-P., Subramanian, A., Ross, K.N., Reich, M., Hieronymus, H., Wei, G., Armstrong, S.A., Haggarty, S.J., Clemons, P.A., Carr, S.A., Lander, E.S. and Golub, T.R. (2006) The connectivity map: using gene-expression signatures to connect small molecules, genes, and disease. Science, 313, 1929-1935.
-
(2006)
Science
, vol.313
, pp. 1929-1935
-
-
Lamb, J.1
Crawford, E.D.2
Peck, D.3
Modell, J.W.4
Blat, I.C.5
Wrobel, M.J.6
Lerner, J.7
Brunet, J.-P.8
Subramanian, A.9
Ross, K.N.10
Reich, M.11
Hieronymus, H.12
Wei, G.13
Armstrong, S.A.14
Haggarty, S.J.15
Clemons, P.A.16
Carr, S.A.17
Lander, E.S.18
Golub, T.R.19
-
12
-
-
0038387389
-
Hit and lead generation: beyond high-throughput screening
-
Bleicher, K.H., Böhm, H.-J., Müller, K. and Alanine, A.I. (2003) Hit and lead generation: beyond high-throughput screening. Nature Reviews Drug Discovery, 2, 369-378.
-
(2003)
Nature Reviews Drug Discovery
, vol.2
, pp. 369-378
-
-
Bleicher, K.H.1
Böhm, H.-J.2
Müller, K.3
Alanine, A.I.4
-
13
-
-
4043121114
-
Computational chemogenomics approaches to systematic knowledge-based drug discovery
-
Mestres, J. (2004) Computational chemogenomics approaches to systematic knowledge-based drug discovery. Curr Opin Drug Discov Dev, 7, 304-313.
-
(2004)
Curr Opin Drug Discov Dev
, vol.7
, pp. 304-313
-
-
Mestres, J.1
-
14
-
-
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. Current Opinion in Chemical Biology, 8, 412-417.
-
(2004)
Current Opinion in Chemical Biology
, vol.8
, pp. 412-417
-
-
Savchuk, N.P.1
Balakin, K.V.2
Tkachenko, S.E.3
-
15
-
-
85019778818
-
-
San Ramon, CA
-
MDL Drug Data Report. MDL Information Systems Inc., San Ramon, CA. http://www.mdl.com.
-
-
-
-
16
-
-
84968923096
-
WOMBAT:World ofMolecular Bioactivity
-
(Ed. T.I. Oprea), Wiley-VCH, NewYork
-
Olah, M., Mracec, M., Ostopovici, L.,Rad, R., Bora, A., Hadaruga N., Olah, I., Banda, M., Simon, Z. and Oprea, T.I. (2004) WOMBAT:World ofMolecular Bioactivity, in Chemoinformatics in Drug Discovery (Ed. T.I. Oprea), Wiley-VCH, NewYork, pp. 223-239, http://www.sunsetmolecular.com.
-
(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
Oprea, T.I.10
-
17
-
-
85019830099
-
-
Aureus Pharma, Paris, France
-
AurSCOPE databases. Aureus Pharma, Paris, France. http://www.aureus-pharma.com.
-
-
-
-
18
-
-
85019812378
-
-
GVK Biosciences, Hyderabad, India
-
MedChem and Target Inhibitor databases. GVK Biosciences, Hyderabad, India. http://www.gvkbio.com.
-
-
-
-
19
-
-
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. and Mestres, J. (2005) Chemical and biological profiling of an annotated compound library directed to the nuclear receptor family. Current Topics in Medicinal Chemistry, 5, 763-772.
-
(2005)
Current Topics in Medicinal Chemistry
, 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
-
20
-
-
0033574663
-
A unified nomenclature system for the nuclear receptor superfamily
-
Nuclear Receptors Nomenclature Committee (1999) A unified nomenclature system for the nuclear receptor superfamily. Cell, 97, 161-163.
-
(1999)
Cell
, vol.97
, pp. 161-163
-
-
-
21
-
-
0037435031
-
From words to literature in structural proteomics
-
Sali, A., Glaeser, R., Earnest, T. and Baumeister, W. (2003) From words to literature in structural proteomics. Nature, 422, 216-225.
-
(2003)
Nature
, vol.422
, pp. 216-225
-
-
Sali, A.1
Glaeser, R.2
Earnest, T.3
Baumeister, W.4
-
22
-
-
0033954256
-
The Protein Data Bank
-
Berman, H.M., Westbrook, J., Feng, Z., Gilliland, G., Bhat, T.N., Weissig, H., Shindyalov, I.N. and Bourne, P.E. (2000) The Protein Data Bank. Nucleic Acids Research, 28, 235-242.
-
(2000)
Nucleic Acids Research
, 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
-
23
-
-
0025780755
-
Crystallographic analysis of the interaction of the glucocorticoid receptor with DNA
-
Luisi, B.F., Xu, W.X., Otwinowski, Z., Freedman, L.P., Yamamoto, K.R. and Sigler, P.B. (1991) Crystallographic analysis of the interaction of the glucocorticoid receptor with DNA. Nature, 352, 497-505.
-
(1991)
Nature
, vol.352
, pp. 497-505
-
-
Luisi, B.F.1
Xu, W.X.2
Otwinowski, Z.3
Freedman, L.P.4
Yamamoto, K.R.5
Sigler, P.B.6
-
24
-
-
0029012163
-
Crystal structure of the ligand binding domain of the human nuclear receptor RXR-α
-
Bourguet, W., Ruff, M., Chambon, P., Gronemeyer, H. and Moras, D. (1995) Crystal structure of the ligand binding domain of the human nuclear receptor RXR-α. Nature, 375, 377-382.
-
(1995)
Nature
, vol.375
, pp. 377-382
-
-
Bourguet, W.1
Ruff, M.2
Chambon, P.3
Gronemeyer, H.4
Moras, D.5
-
25
-
-
33747893530
-
FCP: functional coverage of the proteome by structures
-
García-Serna, R., Opatowski, L. and Mestres, J. (2006) FCP: functional coverage of the proteome by structures. Bioinformatics, 22, 1792-1793.
-
(2006)
Bioinformatics
, vol.22
, pp. 1792-1793
-
-
García-Serna, R.1
Opatowski, L.2
Mestres, J.3
-
26
-
-
29144506872
-
Representativity of target families in the Protein Data Bank: impact for family-directed structure-based drug discovery
-
Mestres, J. (2005) Representativity of target families in the Protein Data Bank: impact for family-directed structure-based drug discovery. Drug Discovery Today, 10, 1629-1637.
-
(2005)
Drug Discovery Today
, vol.10
, pp. 1629-1637
-
-
Mestres, J.1
-
27
-
-
34548304745
-
In silico pharmacology for drug discovery:methods for virtual ligand screening and profiling
-
Ekins, S., Mestres, J. and Testa, B. (2007) In silico pharmacology for drug discovery:methods for virtual ligand screening and profiling. British Journal of Pharmacology, 152, 9-20.
-
(2007)
British Journal of Pharmacology
, vol.152
, pp. 9-20
-
-
Ekins, S.1
Mestres, J.2
Testa, B.3
-
28
-
-
33644862638
-
Scaffold hopping through virtual screening using 2D and 3D similarity descriptors:ranking, voting, and consensus scoring
-
Zhang, Q. and Muegge, I. (2006) Scaffold hopping through virtual screening using 2D and 3D similarity descriptors:ranking, voting, and consensus scoring. Journal of Medicinal Chemistry, 49, 1536-1548.
-
(2006)
Journal of Medicinal Chemistry
, vol.49
, pp. 1536-1548
-
-
Zhang, Q.1
Muegge, I.2
-
29
-
-
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. Nature Biotech, 25, 197-206.
-
(2007)
Nature Biotech
, 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
-
31
-
-
33845777604
-
Ligand-based approach to in silico pharmacology: nuclear receptor profiling
-
Mestres, J., Martín-Couce, L., Gregori-Puigjané, E., Cases, M. and Boyer, S. (2006) Ligand-based approach to in silico pharmacology: nuclear receptor profiling. Journal of Chemical Information and Modeling, 46, 2725-2736.
-
(2006)
Journal of Chemical Information and Modeling
, vol.46
, pp. 2725-2736
-
-
Mestres, J.1
Martín-Couce, L.2
Gregori-Puigjané, E.3
Cases, M.4
Boyer, S.5
-
32
-
-
0038460858
-
Information decay in molecular docking screens against holo, apo and modeled conformations of enzymes
-
McGovern, S.L. and Shoichet, B.K. (2003) Information decay in molecular docking screens against holo, apo and modeled conformations of enzymes. Journal of Medicinal Chemistry, 46, 2895-2907.
-
(2003)
Journal of Medicinal Chemistry
, vol.46
, pp. 2895-2907
-
-
McGovern, S.L.1
Shoichet, B.K.2
-
33
-
-
0037008160
-
Approaches to the description and prediction of the binding affinity of smallmolecule ligands to macromolecular receptors
-
Gohlke, H. and Klebe, G. (2002) Approaches to the description and prediction of the binding affinity of smallmolecule ligands to macromolecular receptors. Angewand te Chemie International Edition, 41, 2644-2676.
-
(2002)
Angewand te Chemie International Edition
, vol.41
, pp. 2644-2676
-
-
Gohlke, H.1
Klebe, G.2
-
34
-
-
2342514226
-
Guided docking approaches to structure-based design and screening
-
Fradera, X. and Mestres, J. (2004) Guided docking approaches to structure-based design and screening. Current Topics in Medicinal Chemistry, 4, 687-700.
-
(2004)
Current Topics in Medicinal Chemistry
, vol.4
, pp. 687-700
-
-
Fradera, X.1
Mestres, J.2
-
35
-
-
0038798604
-
Nuclear hormona receptor targeted virtual screening
-
Schapira, M., Abagyan, R. and Totrov, M. (2003) Nuclear hormona receptor targeted virtual screening. Journal of Medicinal Chemistry, 46, 3045-3059.
-
(2003)
Journal of Medicinal Chemistry
, vol.46
, pp. 3045-3059
-
-
Schapira, M.1
Abagyan, R.2
Totrov, M.3
-
36
-
-
33745126636
-
Dependence of molecular properties on proteomic family for marketed oral drugs
-
Vieth, M. and Sutherland, J.J. (2006) Dependence of molecular properties on proteomic family for marketed oral drugs. Journal of Medicinal Chemistry, 49, 3451-3453.
-
(2006)
Journal of Medicinal Chemistry
, vol.49
, pp. 3451-3453
-
-
Vieth, M.1
Sutherland, J.J.2
-
37
-
-
33646715920
-
The influence of target family and functional activity on the physicochemical properties of pre-clinical compounds
-
Morphy, R. (2006) The influence of target family and functional activity on the physicochemical properties of pre-clinical compounds. Journal of Medicinal Chemistry, 49, 2969-2978.
-
(2006)
Journal of Medicinal Chemistry
, vol.49
, pp. 2969-2978
-
-
Morphy, R.1
-
39
-
-
33645422011
-
Are target-familyprivileged substructures truly privileged?
-
Schnur, D.M., Hermsmeier, M.A. and Tebben, A.J. (2006) Are target-familyprivileged substructures truly privileged? Journal of Medicinal Chemistry, 49, 2000-2009.
-
(2006)
Journal of Medicinal Chemistry
, vol.49
, pp. 2000-2009
-
-
Schnur, D.M.1
Hermsmeier, M.A.2
Tebben, A.J.3
-
40
-
-
0029894013
-
The properties of known drugs. I. Molecular frameworks
-
Bemis, G.W. and Murcko, M.A. (1996) The properties of known drugs. I. Molecular frameworks. Journal of Medicinal Chemistry, 39, 2887-2893.
-
(1996)
Journal of Medicinal Chemistry
, vol.39
, pp. 2887-2893
-
-
Bemis, G.W.1
Murcko, M.A.2
-
41
-
-
0034618541
-
Privileged molecules for protein binding identified from NMR-based screening
-
Hajduk, P.J., Bures, M., Praestgaard, J. and Fesik, S.W. (2000) Privileged molecules for protein binding identified from NMR-based screening. Journal of Medicinal Chemistry, 43, 3443-3447.
-
(2000)
Journal of Medicinal Chemistry
, vol.43
, pp. 3443-3447
-
-
Hajduk, P.J.1
Bures, M.2
Praestgaard, J.3
Fesik, S.W.4
-
42
-
-
33749618171
-
Interrogating the druggable genome with structural informatics
-
Hambly, K., Danzer, J., Muskal, S. and Debe, D.A. (2006) Interrogating the druggable genome with structural informatics. Molecular Diversity, 10, 273-281.
-
(2006)
Molecular Diversity
, vol.10
, pp. 273-281
-
-
Hambly, K.1
Danzer, J.2
Muskal, S.3
Debe, D.A.4
-
43
-
-
33750825285
-
Molecular activation of PPARγ by angiotensin II type 1-receptor antagonists
-
Erbe, D.V., Gartrell, K., Zhang, Y.-L., Suri, V., Kirincich, S.J., Will, S., Perreault, M., Wang, S. and Tobin, J.F. (2006) Molecular activation of PPARγ by angiotensin II type 1-receptor antagonists. Vascular Pharmacology, 45, 154-162.
-
(2006)
Vascular Pharmacology
, vol.45
, pp. 154-162
-
-
Erbe, D.V.1
Gartrell, K.2
Zhang, Y.-L.3
Suri, V.4
Kirincich, S.J.5
Will, S.6
Perreault, M.7
Wang, S.8
Tobin, J.F.9
-
44
-
-
35448981499
-
Connecting small molecules to nuclear receptor pathways
-
Hettne, K., Cases, M., Boyer, S. and Mestres, J. (2007) Connecting small molecules to nuclear receptor pathways. Current Topics in Medicinal Chemistry, 7, 1530-1536.
-
(2007)
Current Topics in Medicinal Chemistry
, vol.7
, pp. 1530-1536
-
-
Hettne, K.1
Cases, M.2
Boyer, S.3
Mestres, J.4
|