-
1
-
-
79960591044
-
Chemogenomics approaches for receptor deorphanization and extensions of the chemogenomics concept to phenotypic space
-
van der Horst, E., Peironcely, J. E., van Westen, G. J., van den Hoven, O. O., Galloway, W. R., Spring, D. R., Wegner, J. K., van Vlijmen, H. W., Ijzerman, A. P., Overington, J. P., and Bender, A. (2011) Chemogenomics approaches for receptor deorphanization and extensions of the chemogenomics concept to phenotypic space Curr. Top. Med. Chem. 11, 1964-1977
-
(2011)
Curr. Top. Med. Chem.
, vol.11
, pp. 1964-1977
-
-
Van Der Horst, E.1
Peironcely, J.E.2
Van Westen, G.J.3
Van Den Hoven, O.O.4
Galloway, W.R.5
Spring, D.R.6
Wegner, J.K.7
Van Vlijmen, H.W.8
Ijzerman, A.P.9
Overington, J.P.10
Bender, A.11
-
2
-
-
77955705492
-
Bioactivity-guided navigation of chemical space
-
Bon, R. S. and Waldmann, H. (2010) Bioactivity-guided navigation of chemical space Acc. Chem. Res. 43, 1103-1114
-
(2010)
Acc. Chem. Res.
, vol.43
, pp. 1103-1114
-
-
Bon, R.S.1
Waldmann, H.2
-
3
-
-
0036493224
-
A question of size: The eukaryotic proteome and the problems in defining it
-
Harrison, P. M., Kumar, A., Lang, N., Snyder, M., and Gerstein, M. (2002) A question of size: the eukaryotic proteome and the problems in defining it Nucleic Acids Res. 30, 1083-1090 (Pubitemid 34679679)
-
(2002)
Nucleic Acids Research
, vol.30
, Issue.5
, pp. 1083-1090
-
-
Harrison, P.M.1
Kumar, A.2
Lang, N.3
Snyder, M.4
Gerstein, M.5
-
4
-
-
77954044357
-
Advances in protein NMR provided by the NIGMS Protein Structure Initiative: Impact on drug discovery
-
Montelione, G. T. and Szyperski, T. (2010) Advances in protein NMR provided by the NIGMS Protein Structure Initiative: impact on drug discovery Curr. Opin. Drug Discovery Dev. 13, 335-349
-
(2010)
Curr. Opin. Drug Discovery Dev.
, vol.13
, pp. 335-349
-
-
Montelione, G.T.1
Szyperski, T.2
-
5
-
-
67649663886
-
Yeast two-hybrid, a powerful tool for systems biology
-
Bruckner, A., Polge, C., Lentze, N., Auerbach, D., and Schlattner, U. (2009) Yeast two-hybrid, a powerful tool for systems biology Int. J. Mol. Sci. 10, 2763-2788
-
(2009)
Int. J. Mol. Sci.
, vol.10
, pp. 2763-2788
-
-
Bruckner, A.1
Polge, C.2
Lentze, N.3
Auerbach, D.4
Schlattner, U.5
-
6
-
-
0038387389
-
Hit and lead generation: Beyond high-throughput screening
-
DOI 10.1038/nrd1086
-
Bleicher, K. H., Bohm, H. J., Muller, K., and Alanine, A. I. (2003) Hit and lead generation: Beyond high-throughput screening Nat. Rev. Drug Discovery 2, 369-378 (Pubitemid 37361707)
-
(2003)
Nature Reviews Drug Discovery
, vol.2
, Issue.5
, pp. 369-378
-
-
Bleicher, K.H.1
Bohm, H.-J.2
Muller, K.3
Alanine, A.I.4
-
7
-
-
77956795528
-
Anticipating drug side effects by comparative pharmacology
-
Garcia-Serna, R. and Mestres, J. (2010) Anticipating drug side effects by comparative pharmacology Expert Opin. Drug Metab. Toxicol. 6, 1253-1263
-
(2010)
Expert Opin. Drug Metab. Toxicol.
, vol.6
, pp. 1253-1263
-
-
Garcia-Serna, R.1
Mestres, J.2
-
8
-
-
84863012821
-
Systems biology and systems chemistry: New directions for drug discovery
-
Brown, J. B. and Okuno, Y. (2012) Systems biology and systems chemistry: new directions for drug discovery Chem. Biol. 19, 23-28
-
(2012)
Chem. Biol.
, vol.19
, pp. 23-28
-
-
Brown, J.B.1
Okuno, Y.2
-
9
-
-
33646237094
-
Relationships between Molecular Complexity, Biological Activity, and Structural Diversity
-
Schuffenhauer, A., Brown, N., Selzer, P., Ertl, P., and Jacoby, E. (2005) Relationships between Molecular Complexity, Biological Activity, and Structural Diversity J. Chem. Inf. Model. 46, 525-535
-
(2005)
J. Chem. Inf. Model.
, vol.46
, pp. 525-535
-
-
Schuffenhauer, A.1
Brown, N.2
Selzer, P.3
Ertl, P.4
Jacoby, E.5
-
10
-
-
33745199815
-
Virtual ligand screening: Strategies, perspectives and limitations
-
Klebe, G. (2006) Virtual ligand screening: strategies, perspectives and limitations Drug Discovery Today 11, 580-594
-
(2006)
Drug Discovery Today
, vol.11
, pp. 580-594
-
-
Klebe, G.1
-
11
-
-
84913364150
-
Ueber die analytischen Figuren, welche in der Mathematik Baume genannt werden und ihre Anwendung auf die Theorie chemischer Verbindungen
-
Cayley, E. (1875) Ueber die analytischen Figuren, welche in der Mathematik Baume genannt werden und ihre Anwendung auf die Theorie chemischer Verbindungen Chem. Ber. 8, 1056-1059
-
(1875)
Chem. Ber.
, vol.8
, pp. 1056-1059
-
-
Cayley, E.1
-
12
-
-
0037498087
-
A survey and new results on computer enumeration of polyhex and fusene hydrocarbons
-
Brinkmann, G., Caporossi, G., and Hansen, P. (2003) A survey and new results on computer enumeration of polyhex and fusene hydrocarbons J. Chem. Inf. Comput. Sci. 43, 842-851
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 842-851
-
-
Brinkmann, G.1
Caporossi, G.2
Hansen, P.3
-
13
-
-
77952847496
-
The polyhex/polypent topological paradigm: Regularities in the isomer numbers and topological properties of select subclasses of benzenoid hydrocarbons and related systems
-
Dias, J. R. (2010) The polyhex/polypent topological paradigm: regularities in the isomer numbers and topological properties of select subclasses of benzenoid hydrocarbons and related systems Chem. Soc. Rev. 39, 1913-1924
-
(2010)
Chem. Soc. Rev.
, vol.39
, pp. 1913-1924
-
-
Dias, J.R.1
-
14
-
-
33947298489
-
Applications of artificial intelligence for chemical inference. I. Number of possible organic compounds. Acyclic structures containing carbon, hydrogen, oxygen, and nitrogen
-
Lederberg, J., Sutherland, G. L., Buchanan, B. G., Feigenbaum, E. A., Robertson, A. V., Duffield, A. M., and Djerassi, C. (1969) Applications of artificial intelligence for chemical inference. I. Number of possible organic compounds. Acyclic structures containing carbon, hydrogen, oxygen, and nitrogen J. Am. Chem. Soc. 91, 2973-2976
-
(1969)
J. Am. Chem. Soc.
, vol.91
, pp. 2973-2976
-
-
Lederberg, J.1
Sutherland, G.L.2
Buchanan, B.G.3
Feigenbaum, E.A.4
Robertson, A.V.5
Duffield, A.M.6
Djerassi, C.7
-
15
-
-
4444369986
-
Recent developments in automated structure elucidation of natural products
-
DOI 10.1039/b400678j
-
Steinbeck, C. (2004) Recent developments in automated structure elucidation of natural products Nat. Prod. Rep. 21, 512-518 (Pubitemid 39182705)
-
(2004)
Natural Product Reports
, vol.21
, Issue.4
, pp. 512-518
-
-
Steinbeck, C.1
-
16
-
-
79955965972
-
Recent trends and observations in the design of high-quality screening collections
-
Renner, S., Popov, M., Schuffenhauer, A., Roth, H. J., Breitenstein, W., Marzinzik, A., Lewis, I., Krastel, P., Nigsch, F., Jenkins, J., and Jacoby, E. (2011) Recent trends and observations in the design of high-quality screening collections Future Med. Chem. 3, 751-766
-
(2011)
Future Med. Chem.
, vol.3
, pp. 751-766
-
-
Renner, S.1
Popov, M.2
Schuffenhauer, A.3
Roth, H.J.4
Breitenstein, W.5
Marzinzik, A.6
Lewis, I.7
Krastel, P.8
Nigsch, F.9
Jenkins, J.10
Jacoby, E.11
-
17
-
-
0030039619
-
The art and practice of structure-based drug design: A molecular modeling perspective
-
DOI 10.1002/(SICI)1098-1128(199601)16:1<3::AID-MED1>3.0.CO;2-6
-
Bohacek, R. S., McMartin, C., and Guida, W. C. (1996) The art and practice of structure-based drug design: a molecular modeling perspective Med. Res. Rev. 16, 3-50 (Pubitemid 26037075)
-
(1996)
Medicinal Research Reviews
, vol.16
, Issue.1
, pp. 3-50
-
-
Bohacek, R.S.1
McMartin, C.2
Guida, W.C.3
-
19
-
-
11144341956
-
Chemical space and biology
-
DOI 10.1038/nature03192
-
Dobson, C. M. (2004) Chemical space and biology Nature 432, 824-828 (Pubitemid 40037137)
-
(2004)
Nature
, vol.432
, Issue.7019
, pp. 824-828
-
-
Dobson, C.M.1
-
20
-
-
84865298452
-
The enumeration of chemical space
-
10.1002/wcms.1104
-
Reymond, J.-L., Ruddigkeit, L., Blum, L. C., and van Deursen, R. (2012) The enumeration of chemical space Wiley Interdiscip. Rev.: Comput. Mol. Sci. 10.1002/wcms.1104
-
(2012)
Wiley Interdiscip. Rev.: Comput. Mol. Sci.
-
-
Reymond, J.-L.1
Ruddigkeit, L.2
Blum, L.C.3
Van Deursen, R.4
-
21
-
-
54949108677
-
Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities
-
Bolton, E. E., Wang, Y., Thiessen, P. A., and Bryant, S. H. (2008) Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities Annu. Rep. Comput. Chem. 4, 217-241
-
(2008)
Annu. Rep. Comput. Chem.
, vol.4
, pp. 217-241
-
-
Bolton, E.E.1
Wang, Y.2
Thiessen, P.A.3
Bryant, S.H.4
-
22
-
-
67849104638
-
PubChem: A public information system for analyzing bioactivities of small molecules
-
Wang, Y., Xiao, J., Suzek, T. O., Zhang, J., Wang, J., and Bryant, S. H. (2009) PubChem: a public information system for analyzing bioactivities of small molecules Nucleic Acids Res. 37, W623-W633
-
(2009)
Nucleic Acids Res.
, vol.37
-
-
Wang, Y.1
Xiao, J.2
Suzek, T.O.3
Zhang, J.4
Wang, J.5
Bryant, S.H.6
-
24
-
-
13844312649
-
ZINC - A free database of commercially available compounds for virtual screening
-
DOI 10.1021/ci049714+
-
Irwin, J. J. and Shoichet, B. K. (2005) ZINC-A free database of commercially available compounds for virtual screening J. Chem. Inf. Model. 45, 177-182 (Pubitemid 40736970)
-
(2005)
Journal of Chemical Information and Modeling
, vol.45
, Issue.1
, pp. 177-182
-
-
Irwin, J.J.1
Shoichet, B.K.2
-
25
-
-
0035324932
-
Comparison of the NCI open database with seven large chemical structural databases
-
Voigt, J. H., Bienfait, B., Wang, S., and Nicklaus, M. C. (2001) Comparison of the NCI open database with seven large chemical structural databases J. Chem. Inf. Comput. Sci. 41, 702-712
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 702-712
-
-
Voigt, J.H.1
Bienfait, B.2
Wang, S.3
Nicklaus, M.C.4
-
26
-
-
27944507949
-
ChemDB: A public database of small molecules and related chemoinformatics resources
-
DOI 10.1093/bioinformatics/bti683
-
Chen, J., Swamidass, S. J., Dou, Y., Bruand, J., and Baldi, P. (2005) ChemDB: a public database of small molecules and related chemoinformatics resources Bioinformatics 21, 4133-4139 (Pubitemid 41672103)
-
(2005)
Bioinformatics
, vol.21
, Issue.22
, pp. 4133-4139
-
-
Chen, J.1
Swamidass, S.J.2
Dou, Y.3
Bruand, J.4
Baldi, P.5
-
27
-
-
0035658264
-
BindingDB: A web-accessible molecular recognition database
-
Chen, X., Liu, M., and Gilson, M. K. (2001) BindingDB: a web-accessible molecular recognition database Comb. Chem. High Throughput Screening 4, 719-725 (Pubitemid 34003162)
-
(2001)
Combinatorial Chemistry and High Throughput Screening
, vol.4
, Issue.8
, pp. 719-725
-
-
Chen, X.1
Liu, M.2
Gilson, M.K.3
-
28
-
-
33846108633
-
BindingDB: A web-accessible database of experimentally determined protein-ligand binding affinities
-
Liu, T., Lin, Y., Wen, X., Jorissen, R. N., and Gilson, M. K. (2007) BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities Nucleic Acids Res. 35, D198-D201
-
(2007)
Nucleic Acids Res.
, vol.35
-
-
Liu, T.1
Lin, Y.2
Wen, X.3
Jorissen, R.N.4
Gilson, M.K.5
-
29
-
-
38549121773
-
ChemBank: A small-molecule screening and cheminformatics resource database
-
Seiler, K. P., George, G. A., Happ, M. P., Bodycombe, N. E., Carrinski, H. A., Norton, S., Brudz, S., Sullivan, J. P., Muhlich, J., Serrano, M., Ferraiolo, P., Tolliday, N. J., Schreiber, S. L., and Clemons, P. A. (2008) ChemBank: a small-molecule screening and cheminformatics resource database Nucleic Acids Res. 36, D351-D359
-
(2008)
Nucleic Acids Res.
, vol.36
-
-
Seiler, K.P.1
George, G.A.2
Happ, M.P.3
Bodycombe, N.E.4
Carrinski, H.A.5
Norton, S.6
Brudz, S.7
Sullivan, J.P.8
Muhlich, J.9
Serrano, M.10
Ferraiolo, P.11
Tolliday, N.J.12
Schreiber, S.L.13
Clemons, P.A.14
-
30
-
-
61749093196
-
ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI)
-
Warr, W. A. (2009) ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI) J. Comput.-Aided Mol. Des. 23, 195-198
-
(2009)
J. Comput.-Aided Mol. Des.
, vol.23
, pp. 195-198
-
-
Warr, W.A.1
-
31
-
-
84862192766
-
ChEMBL: A large-scale bioactivity database for drug discovery
-
Gaulton, A., Bellis, L. J., Bento, A. P., Chambers, J., Davies, M., Hersey, A., Light, Y., McGlinchey, S., Michalovich, D., Al-Lazikani, B., and Overington, J. P. (2012) ChEMBL: a large-scale bioactivity database for drug discovery Nucleic Acids Res. 40, D1100-D1107
-
(2012)
Nucleic Acids Res.
, vol.40
-
-
Gaulton, A.1
Bellis, L.J.2
Bento, A.P.3
Chambers, J.4
Davies, M.5
Hersey, A.6
Light, Y.7
McGlinchey, S.8
Michalovich, D.9
Al-Lazikani, B.10
Overington, J.P.11
-
32
-
-
78651317084
-
The Comparative Toxicogenomics Database: Update 2011
-
Davis, A. P., King, B. L., Mockus, S., Murphy, C. G., Saraceni-Richards, C., Rosenstein, M., Wiegers, T., and Mattingly, C. J. (2011) The Comparative Toxicogenomics Database: update 2011 Nucleic Acids Res. 39, D1067-D1072
-
(2011)
Nucleic Acids Res.
, vol.39
-
-
Davis, A.P.1
King, B.L.2
Mockus, S.3
Murphy, C.G.4
Saraceni-Richards, C.5
Rosenstein, M.6
Wiegers, T.7
Mattingly, C.J.8
-
33
-
-
58149202163
-
HMDB: A knowledgebase for the human metabolome
-
Wishart, D. S., Knox, C., Guo, A. C., Eisner, R., Young, N., Gautam, B., Hau, D. D., Psychogios, N., Dong, E., Bouatra, S., Mandal, R., Sinelnikov, I., Xia, J., Jia, L., Cruz, J. A., Lim, E., Sobsey, C. A., Shrivastava, S., Huang, P., Liu, P., Fang, L., Peng, J., Fradette, R., Cheng, D., Tzur, D., Clements, M., Lewis, A., De Souza, A., Zuniga, A., Dawe, M., Xiong, Y., Clive, D., Greiner, R., Nazyrova, A., Shaykhutdinov, R., Li, L., Vogel, H. J., and Forsythe, I. (2009) HMDB: a knowledgebase for the human metabolome Nucleic Acids Res. 37, D603-D610
-
(2009)
Nucleic Acids Res.
, vol.37
-
-
Wishart, D.S.1
Knox, C.2
Guo, A.C.3
Eisner, R.4
Young, N.5
Gautam, B.6
Hau, D.D.7
Psychogios, N.8
Dong, E.9
Bouatra, S.10
Mandal, R.11
Sinelnikov, I.12
Xia, J.13
Jia, L.14
Cruz, J.A.15
Lim, E.16
Sobsey, C.A.17
Shrivastava, S.18
Huang, P.19
Liu, P.20
Fang, L.21
Peng, J.22
Fradette, R.23
Cheng, D.24
Tzur, D.25
Clements, M.26
Lewis, A.27
De Souza, A.28
Zuniga, A.29
Dawe, M.30
Xiong, Y.31
Clive, D.32
Greiner, R.33
Nazyrova, A.34
Shaykhutdinov, R.35
Li, L.36
Vogel, H.J.37
Forsythe, I.38
more..
-
34
-
-
75549091977
-
SMPDB: The Small Molecule Pathway Database
-
Frolkis, A., Knox, C., Lim, E., Jewison, T., Law, V., Hau, D. D., Liu, P., Gautam, B., Ly, S., Guo, A. C., Xia, J., Liang, Y., Shrivastava, S., and Wishart, D. S. (2010) SMPDB: The Small Molecule Pathway Database Nucleic Acids Res. 38, D480-D487
-
(2010)
Nucleic Acids Res.
, vol.38
-
-
Frolkis, A.1
Knox, C.2
Lim, E.3
Jewison, T.4
Law, V.5
Hau, D.D.6
Liu, P.7
Gautam, B.8
Ly, S.9
Guo, A.C.10
Xia, J.11
Liang, Y.12
Shrivastava, S.13
Wishart, D.S.14
-
35
-
-
78651287426
-
DrugBank 3.0: A comprehensive resource for "omics research on drugs
-
Knox, C., Law, V., Jewison, T., Liu, P., Ly, S., Frolkis, A., Pon, A., Banco, K., Mak, C., Neveu, V., Djoumbou, Y., Eisner, R., Guo, A. C., and Wishart, D. S. (2011) DrugBank 3.0: a comprehensive resource for "Omics research on drugs Nucleic Acids Res. 39, D1035-D1041
-
(2011)
Nucleic Acids Res.
, vol.39
-
-
Knox, C.1
Law, V.2
Jewison, T.3
Liu, P.4
Ly, S.5
Frolkis, A.6
Pon, A.7
Banco, K.8
Mak, C.9
Neveu, V.10
Djoumbou, Y.11
Eisner, R.12
Guo, A.C.13
Wishart, D.S.14
-
36
-
-
0042202919
-
Chemography: The art of navigating in chemical space
-
DOI 10.1021/cc0000388
-
Oprea, T. I. and Gottfries, J. (2001) Chemography: The art of navigating in chemical space J. Comb. Chem. 3, 157-166 (Pubitemid 33614499)
-
(2001)
Journal of Combinatorial Chemistry
, vol.3
, Issue.2
, pp. 157-166
-
-
Oprea, T.I.1
Gottfries, J.2
-
37
-
-
35348970306
-
A similarity-based data-fusion approach to the visual characterization and comparison of compound databases
-
DOI 10.1111/j.1747-0285.2007.00579.x
-
Medina-Franco, J. L., Maggiora, G. M., Giulianotti, M. A., Pinilla, C., and Houghten, R. A. (2007) A similarity-based data-fusion approach to the visual characterization and comparison of compound databases Chem. Biol. Drug Des. 70, 393-412 (Pubitemid 47609964)
-
(2007)
Chemical Biology and Drug Design
, vol.70
, Issue.5
, pp. 393-412
-
-
Medina-Franco, J.L.1
Maggiora, G.M.2
Giulianotti, M.A.3
Pinilla, C.4
Houghten, R.A.5
-
38
-
-
64549160613
-
Novel chemical space exploration via natural products
-
Rosen, J., Gottfries, J., Muresan, S., Backlund, A., and Oprea, T. I. (2009) Novel chemical space exploration via natural products J. Med. Chem. 52, 1953-1962
-
(2009)
J. Med. Chem.
, vol.52
, pp. 1953-1962
-
-
Rosen, J.1
Gottfries, J.2
Muresan, S.3
Backlund, A.4
Oprea, T.I.5
-
39
-
-
77649220192
-
Current trends in ligand-based virtual screening: Molecular representations, data mining methods, new application areas, and performance evaluation
-
Geppert, H., Vogt, M., and Bajorath, J. (2010) Current trends in ligand-based virtual screening: molecular representations, data mining methods, new application areas, and performance evaluation J. Chem. Inf. Model. 50, 205-216
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 205-216
-
-
Geppert, H.1
Vogt, M.2
Bajorath, J.3
-
40
-
-
0030278229
-
Locating biologically active compounds in medium-sized heterogeneous datasets by topological autocorrelation vectors: Dopamine and benzodiazepine agonists
-
Bauknecht, H., Zell, A., Bayer, H., Levi, P., Wagener, M., Sadowski, J., and Gasteiger, J. (1996) Locating biologically active compounds in medium-sized heterogeneous datasets by topological autocorrelation vectors: Dopamine and benzodiazepine agonists J. Chem. Inf. Comput. Sci. 36, 1205-1213 (Pubitemid 126581788)
-
(1996)
Journal of Chemical Information and Computer Sciences
, vol.36
, Issue.6
, pp. 1205-1213
-
-
Bauknecht, H.1
Zell, A.2
Bayer, H.3
Levi, P.4
Wagener, M.5
Sadowski, J.6
Gasteiger, J.7
-
41
-
-
38049165680
-
Processing and classification of chemical data inspired by insect olfaction
-
Schmuker, M. and Schneider, G. (2007) Processing and classification of chemical data inspired by insect olfaction Proc. Natl. Acad. Sci. U.S.A. 104, 20285-20289
-
(2007)
Proc. Natl. Acad. Sci. U.S.A.
, vol.104
, pp. 20285-20289
-
-
Schmuker, M.1
Schneider, G.2
-
42
-
-
57849156863
-
Voyages to the (un)known: Adaptive design of bioactive compounds
-
Schneider, G., Hartenfeller, M., Reutlinger, M., Tanrikulu, Y., Proschak, E., and Schneider, P. (2009) Voyages to the (un)known: adaptive design of bioactive compounds Trends Biotechnol. 27, 18-26
-
(2009)
Trends Biotechnol.
, vol.27
, pp. 18-26
-
-
Schneider, G.1
Hartenfeller, M.2
Reutlinger, M.3
Tanrikulu, Y.4
Proschak, E.5
Schneider, P.6
-
43
-
-
73449097831
-
Classification of organic molecules by molecular quantum numbers
-
Nguyen, K. T., Blum, L. C., van Deursen, R., and Reymond, J. L. (2009) Classification of organic molecules by molecular quantum numbers ChemMedChem 4, 1803-1805
-
(2009)
ChemMedChem
, vol.4
, pp. 1803-1805
-
-
Nguyen, K.T.1
Blum, L.C.2
Van Deursen, R.3
Reymond, J.L.4
-
44
-
-
70349928899
-
Icon of chemistry: The periodic system of chemical elements in the new century
-
Wang, S. G. and Schwarz, W. H. (2009) Icon of chemistry: the periodic system of chemical elements in the new century Angew. Chem., Int. Ed. 48, 3404-3415
-
(2009)
Angew. Chem., Int. Ed.
, vol.48
, pp. 3404-3415
-
-
Wang, S.G.1
Schwarz, W.H.2
-
45
-
-
78649501453
-
A searchable map of PubChem
-
van Deursen, R., Blum, L. C., and Reymond, J. L. (2010) A searchable map of PubChem J. Chem. Inf. Model. 50, 1924-1934
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 1924-1934
-
-
Van Deursen, R.1
Blum, L.C.2
Reymond, J.L.3
-
46
-
-
80955180072
-
Visualisation of the chemical space of fragments, lead-like and drug-like molecules in PubChem
-
van Deursen, R., Blum, L. C., and Reymond, J. L. (2011) Visualisation of the chemical space of fragments, lead-like and drug-like molecules in PubChem J. Comput.-Aided Mol. Des. 25, 649-662
-
(2011)
J. Comput.-Aided Mol. Des.
, vol.25
, pp. 649-662
-
-
Van Deursen, R.1
Blum, L.C.2
Reymond, J.L.3
-
47
-
-
84866240584
-
Cluster analysis of the DrugBank chemical space using molecular quantum numbers
-
10.1016/j.bmc.2012.03.017
-
Awale, M. and Reymond, J.-L. (2012) Cluster analysis of the DrugBank chemical space using molecular quantum numbers Bioorg. Med. Chem. 10.1016/j.bmc.2012.03.017
-
(2012)
Bioorg. Med. Chem.
-
-
Awale, M.1
Reymond, J.-L.2
-
48
-
-
0037414845
-
Isolation and structure of higher diamondoids, nanometer-sized diamond molecules
-
DOI 10.1126/science.1078239
-
Dahl, J. E., Liu, S. G., and Carlson, R. M. (2003) Isolation and structure of higher diamondoids, nanometer-sized diamond molecules Science 299, 96-99 (Pubitemid 36042408)
-
(2003)
Science
, vol.299
, Issue.5603
, pp. 96-99
-
-
Dahl, J.E.1
Liu, S.G.2
Carlson, R.M.K.3
-
49
-
-
38849108166
-
Diamonds are a chemist's best friend: Diamondoid chemistry beyond adamantane
-
DOI 10.1002/anie.200701684
-
Schwertfeger, H., Fokin, A. A., and Schreiner, P. R. (2008) Diamonds are a chemists best friend: diamondoid chemistry beyond adamantane Angew. Chem., Int. Ed. 47, 1022-1036 (Pubitemid 351204395)
-
(2008)
Angewandte Chemie - International Edition
, vol.47
, Issue.6
, pp. 1022-1036
-
-
Schwertfeger, H.1
Fokin, A.A.2
Schreiner, P.R.3
-
50
-
-
75649121098
-
Honeycomb Carbon: A Review of Graphene
-
Allen, M. J., Tung, V. C., and Kaner, R. B. (2009) Honeycomb Carbon: A Review of Graphene Chem. Rev. 110, 132-145
-
(2009)
Chem. Rev.
, vol.110
, pp. 132-145
-
-
Allen, M.J.1
Tung, V.C.2
Kaner, R.B.3
-
51
-
-
33750991346
-
Benchmarking sets for molecular docking
-
DOI 10.1021/jm0608356
-
Huang, N., Shoichet, B. K., and Irwin, J. J. (2006) Benchmarking sets for molecular docking J. Med. Chem. 49, 6789-6801 (Pubitemid 44749746)
-
(2006)
Journal of Medicinal Chemistry
, vol.49
, Issue.23
, pp. 6789-6801
-
-
Huang, N.1
Shoichet, B.K.2
Irwin, J.J.3
-
52
-
-
5344244908
-
Chemical similarity searching
-
Willett, P., Barnard, J. M., and Downs, G. M. (1998) Chemical Similarity Searching J. Chem. Inf. Comput. Sci. 38, 983-996 (Pubitemid 128591261)
-
(1998)
Journal of Chemical Information and Computer Sciences
, vol.38
, Issue.6
, pp. 983-996
-
-
Willett, P.1
Barnard, J.M.2
Downs, G.M.3
-
53
-
-
66249099177
-
Comparison of Nonbinary Similarity Coefficients for Similarity Searching, Clustering and Compound Selection
-
Khalifa, A. A., Haranczyk, M., and Holliday, J. (2009) Comparison of Nonbinary Similarity Coefficients for Similarity Searching, Clustering and Compound Selection J. Chem. Inf. Model. 49, 1193-1201
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 1193-1201
-
-
Khalifa, A.A.1
Haranczyk, M.2
Holliday, J.3
-
54
-
-
23844449940
-
Computer-based de novo design of drug-like molecules
-
DOI 10.1038/nrd1799
-
Schneider, G. and Fechner, U. (2005) Computer-based de novo design of drug-like molecules Nat. Rev. Drug Discovery 4, 649-663 (Pubitemid 41149759)
-
(2005)
Nature Reviews Drug Discovery
, vol.4
, Issue.8
, pp. 649-663
-
-
Schneider, G.1
Fechner, U.2
-
55
-
-
77957920721
-
Chemical space as a source for new drugs
-
Reymond, J. L., Van Deursen, R., Blum, L. C., and Ruddigkeit, L. (2010) Chemical space as a source for new drugs MedChemComm 1, 30-38
-
(2010)
MedChemComm
, vol.1
, pp. 30-38
-
-
Reymond, J.L.1
Van Deursen, R.2
Blum, L.C.3
Ruddigkeit, L.4
-
56
-
-
0031024171
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
DOI 10.1016/S0169-409X(96)00423-1, PII S0169409X96004231
-
Lipinski, C. A., Lombardo, F., Dominy, B. W., and Feeney, P. J. (1997) Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings Adv. Drug Delivery Rev. 23, 3-25 (Pubitemid 27046991)
-
(1997)
Advanced Drug Delivery Reviews
, vol.23
, Issue.1-3
, pp. 3-25
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
58
-
-
0037362041
-
Cheminformatics analysis of organic substituents: Identification of the most common substituents, calculation of substituent properties, and automatic identification of drug-like bioisosteric groups
-
Ertl, P. (2003) Cheminformatics analysis of organic substituents: identification of the most common substituents, calculation of substituent properties, and automatic identification of drug-like bioisosteric groups J. Chem. Inf. Comput. Sci. 43, 374-380
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 374-380
-
-
Ertl, P.1
-
59
-
-
0024549279
-
Automated site-directed drug design: A general algorithm for knowledge acquisition about hydrogen-bonding regions at protein surfaces
-
DOI 10.1098/rspb.1989.0015
-
Danziger, D. J. and Dean, P. M. (1989) Automated Site-Directed Drug Design: A General Algorithm for Knowledge Acquisition about Hydrogen-Bonding Regions at Protein Surfaces Proc. R. Soc. London, Ser. B 236, 101-113 (Pubitemid 19085344)
-
(1989)
Proceedings of the Royal Society B: Biological Sciences
, vol.236
, Issue.1283
, pp. 101-113
-
-
Danziger, D.J.1
Dean, P.M.2
-
60
-
-
0032058905
-
RECAP - Retrosynthetic Combinatorial Analysis Procedure: A powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry
-
Lewell, X. Q., Judd, D. B., Watson, S. P., and Hann, M. 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 (Pubitemid 128594467)
-
(1998)
Journal of Chemical Information and Computer Sciences
, vol.38
, Issue.3
, pp. 511-522
-
-
Lewell, X.Q.1
Judd, D.B.2
Watson, S.P.3
Hann, M.M.4
-
61
-
-
0034256065
-
The in silico world of virtual libraries
-
DOI 10.1016/S1359-6446(00)01516-6, PII S1359644600015166
-
Leach, A. R. and Hann, M. M. (2000) The in silico world of virtual libraries Drug Discovery Today 5, 326-336 (Pubitemid 30453863)
-
(2000)
Drug Discovery Today
, vol.5
, Issue.8
, pp. 326-336
-
-
Leach, A.R.1
Hann, M.M.2
-
62
-
-
66249098082
-
Knowledge-based approach to de novo design using reaction vectors
-
Patel, H., Bodkin, M. J., Chen, B., and Gillet, V. J. (2009) Knowledge-based approach to de novo design using reaction vectors J. Chem. Inf. Model. 49, 1163-1184
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 1163-1184
-
-
Patel, H.1
Bodkin, M.J.2
Chen, B.3
Gillet, V.J.4
-
63
-
-
2442647742
-
BREED: Generating novel inhibitors through hybridization of known ligands. Application to CDK2, P38, and HIV protease
-
DOI 10.1021/jm030543u
-
Pierce, A. C., Rao, G., and Bemis, G. W. (2004) BREED: Generating novel inhibitors through hybridization of known ligands. Application to CDK2, p38, and HIV protease J. Med. Chem. 47, 2768-2775 (Pubitemid 38656730)
-
(2004)
Journal of Medicinal Chemistry
, vol.47
, Issue.11
, pp. 2768-2775
-
-
Pierce, A.C.1
Rao, G.2
Bemis, G.W.3
-
64
-
-
43049096782
-
Similarity searching and scaffold hopping in synthetically accessible combinatorial chemistry spaces
-
DOI 10.1021/jm0707727
-
Boehm, M., Wu, T.-Y., Claussen, H., and Lemmen, C. (2008) Similarity Searching and Scaffold Hopping in Synthetically Accessible Combinatorial Chemistry Spaces J. Med. Chem. 51, 2468-2480 (Pubitemid 351628508)
-
(2008)
Journal of Medicinal Chemistry
, vol.51
, Issue.8
, pp. 2468-2480
-
-
Boehm, M.1
Wu, T.-Y.2
Haussen, H.3
Lemmen, C.4
-
65
-
-
79961039537
-
The benefits of constructing leads from fragment hits
-
Foloppe, N. (2011) The benefits of constructing leads from fragment hits Future Med. Chem. 3, 1111-1115
-
(2011)
Future Med. Chem.
, vol.3
, pp. 1111-1115
-
-
Foloppe, N.1
-
66
-
-
79960997906
-
Molecular complexity and fragment-based drug discovery: Ten years on
-
Leach, A. R. and Hann, M. M. (2011) Molecular complexity and fragment-based drug discovery: ten years on Curr. Opin. Chem. Biol. 15, 489-496
-
(2011)
Curr. Opin. Chem. Biol.
, vol.15
, pp. 489-496
-
-
Leach, A.R.1
Hann, M.M.2
-
67
-
-
16244388286
-
Virtual exploration of the small-molecule chemical universe below 160 daltons
-
DOI 10.1002/anie.200462457
-
Fink, T., Bruggesser, H., and Reymond, J. L. (2005) Virtual exploration of the small-molecule chemical universe below 160 Da Angew. Chem., Int. Ed. 44, 1504-1508 (Pubitemid 40460043)
-
(2005)
Angewandte Chemie - International Edition
, vol.44
, Issue.10
, pp. 1504-1508
-
-
Fink, T.1
Bruggesser, H.2
Reymond, J.-L.3
-
68
-
-
34247194965
-
Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: Assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery
-
DOI 10.1021/ci600423u
-
Fink, T. and Reymond, J. L. (2007) Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery J. Chem. Inf. Model. 47, 342-353 (Pubitemid 46615939)
-
(2007)
Journal of Chemical Information and Modeling
, vol.47
, Issue.2
, pp. 342-353
-
-
Fink, T.1
Raymond, J.-L.2
-
69
-
-
67649619336
-
970 million druglike small molecules for virtual screening in the chemical universe database GDB-13
-
Blum, L. C. and Reymond, J. L. (2009) 970 million druglike small molecules for virtual screening in the chemical universe database GDB-13 J. Am. Chem. Soc. 131, 8732-8733
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 8732-8733
-
-
Blum, L.C.1
Reymond, J.L.2
-
70
-
-
0023965741
-
Smiles, a chemical language and information system. 1. Introduction to methodology and encoding rules
-
Weininger, D. (1988) Smiles, a Chemical Language and Information-System 0.1. Introduction to Methodology and Encoding Rules J. Chem. Inf. Comput. Sci. 28, 31-36 (Pubitemid 18574254)
-
(1988)
Journal of Chemical Information and Computer Sciences
, vol.28
, Issue.1
, pp. 31-36
-
-
Weininger David1
-
71
-
-
0000490166
-
From Atoms and Bonds to 3-Dimensional Atomic Coordinates - Automatic Model Builders
-
Sadowski, J. and Gasteiger, J. (1993) From Atoms and Bonds to 3-Dimensional Atomic Coordinates-Automatic Model Builders Chem. Rev. 93, 2567-2581
-
(1993)
Chem. Rev.
, vol.93
, pp. 2567-2581
-
-
Sadowski, J.1
Gasteiger, J.2
-
72
-
-
0033576601
-
The design of leadlike combinatorial libraries
-
DOI 10.1002/(SICI)1521-3773(19991216)38:24<3743::AID-ANIE3743>3.0. CO;2-U
-
Teague, S. J., Davis, A. M., Leeson, P. D., and Oprea, T. (1999) The Design of Leadlike Combinatorial Libraries Angew. Chem., Int. Ed. 38, 3743-3748 (Pubitemid 30022004)
-
(1999)
Angewandte Chemie - International Edition
, vol.38
, Issue.24
, pp. 3743-3748
-
-
Teague, S.J.1
Davis, A.M.2
Leeson, P.D.3
Oprea, T.4
-
73
-
-
0141726877
-
A 'Rule of Three' for fragment-based lead discovery?
-
DOI 10.1016/S1359-6446(03)02831-9, PII S1359644603028319
-
Congreve, M., Carr, R., Murray, C., and Jhoti, H. (2003) A rule of three for fragment-based lead discovery? Drug Discovery Today 8, 876-877 (Pubitemid 37194496)
-
(2003)
Drug Discovery Today
, vol.8
, Issue.19
, pp. 876-877
-
-
Congreve, M.1
Carr, R.2
Murray, C.3
Jhoti, H.4
-
74
-
-
49449097923
-
Scaffold topologies. 1. Exhaustive enumeration up to eight rings
-
Pollock, S. N., Coutsias, E. A., Wester, M. J., and Oprea, T. I. (2008) Scaffold topologies. 1. Exhaustive enumeration up to eight rings J. Chem. Inf. Model. 48, 1304-1310
-
(2008)
J. Chem. Inf. Model.
, vol.48
, pp. 1304-1310
-
-
Pollock, S.N.1
Coutsias, E.A.2
Wester, M.J.3
Oprea, T.I.4
-
75
-
-
49449101592
-
Scaffold topologies. 2. Analysis of chemical databases
-
Wester, M. J., Pollock, S. N., Coutsias, E. A., Allu, T. K., Muresan, S., and Oprea, T. I. (2008) Scaffold topologies. 2. Analysis of chemical databases J. Chem. Inf. Model. 48, 1311-1324
-
(2008)
J. Chem. Inf. Model.
, vol.48
, pp. 1311-1324
-
-
Wester, M.J.1
Pollock, S.N.2
Coutsias, E.A.3
Allu, T.K.4
Muresan, S.5
Oprea, T.I.6
-
76
-
-
80955180074
-
Visualisation and subsets of the chemical universe database GDB-13 for virtual screening
-
Blum, L. C., van Deursen, R., and Reymond, J. L. (2011) Visualisation and subsets of the chemical universe database GDB-13 for virtual screening J. Comput.-Aided Mol. Des. 25, 637-647
-
(2011)
J. Comput.-Aided Mol. Des.
, vol.25
, pp. 637-647
-
-
Blum, L.C.1
Van Deursen, R.2
Reymond, J.L.3
-
77
-
-
54849416977
-
Discovery of NMDA glycine site inhibitors from the chemical universe database GDB
-
Nguyen, K. T., Syed, S., Urwyler, S., Bertrand, S., Bertrand, D., and Reymond, J. L. (2008) Discovery of NMDA glycine site inhibitors from the chemical universe database GDB ChemMedChem 3, 1520-1524
-
(2008)
ChemMedChem
, vol.3
, pp. 1520-1524
-
-
Nguyen, K.T.1
Syed, S.2
Urwyler, S.3
Bertrand, S.4
Bertrand, D.5
Reymond, J.L.6
-
78
-
-
67649654027
-
3-(Aminomethyl)piperazine-2,5-dione as a novel NMDA glycine site inhibitor from the chemical universe database GDB
-
Nguyen, K. T., Luethi, E., Syed, S., Urwyler, S., Bertrand, S., Bertrand, D., and Reymond, J. L. (2009) 3-(Aminomethyl)piperazine-2,5-dione as a novel NMDA glycine site inhibitor from the chemical universe database GDB Bioorg. Med. Chem. Lett. 19, 3832-3835
-
(2009)
Bioorg. Med. Chem. Lett.
, vol.19
, pp. 3832-3835
-
-
Nguyen, K.T.1
Luethi, E.2
Syed, S.3
Urwyler, S.4
Bertrand, S.5
Bertrand, D.6
Reymond, J.L.7
-
79
-
-
79952117092
-
Bayesian methods in virtual screening and chemical biology
-
Bender, A. (2011) Bayesian methods in virtual screening and chemical biology Methods Mol. Biol. 672, 175-196
-
(2011)
Methods Mol. Biol.
, vol.672
, pp. 175-196
-
-
Bender, A.1
-
80
-
-
11644261806
-
Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
-
Morris, G. M., Goodsell, D. S., Halliday, R. S., Huey, R., Hart, W. E., Belew, R. K., and Olson, A. J. (1998) Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function J. Comput. Chem. 19, 1639-1662 (Pubitemid 128590223)
-
(1998)
Journal of Computational Chemistry
, vol.19
, Issue.14
, pp. 1639-1662
-
-
Morris, G.M.1
Goodsell, D.S.2
Halliday, R.S.3
Huey, R.4
Hart, W.E.5
Belew, R.K.6
Olson, A.J.7
-
81
-
-
77957956614
-
Identification of selective norbornane-type aspartate analogue inhibitors of the glutamate transporter 1 (GLT-1) from the chemical universe generated database (GDB)
-
Luethi, E., Nguyen, K. T., Burzle, M., Blum, L. C., Suzuki, Y., Hediger, M., and Reymond, J. L. (2010) Identification of selective norbornane-type aspartate analogue inhibitors of the glutamate transporter 1 (GLT-1) from the chemical universe generated database (GDB) J. Med. Chem. 53, 7236-7250
-
(2010)
J. Med. Chem.
, vol.53
, pp. 7236-7250
-
-
Luethi, E.1
Nguyen, K.T.2
Burzle, M.3
Blum, L.C.4
Suzuki, Y.5
Hediger, M.6
Reymond, J.L.7
-
82
-
-
13944267447
-
Discovery and structure-activity relationship of quinuclidine benzamides as agonists of α7 nicotinic acetylcholine receptors
-
DOI 10.1021/jm049363q
-
Bodnar, A. L., Cortes-Burgos, L. A., Cook, K. K., Dinh, D. M., Groppi, V. E., Hajos, M., Higdon, N. R., Hoffmann, W. E., Hurst, R. S., Myers, J. K., Rogers, B. N., Wall, T. M., Wolfe, M. L., and Wong, E. (2005) Discovery and structure-activity relationship of quinuclidine benzamides as agonists of alpha7 nicotinic acetylcholine receptors J. Med. Chem. 48, 905-908 (Pubitemid 40270435)
-
(2005)
Journal of Medicinal Chemistry
, vol.48
, Issue.4
, pp. 905-908
-
-
Bodnar, A.L.1
Cortes-Burgos, L.A.2
Cook, K.K.3
Dinh, D.M.4
Groppi, V.E.5
Hajos, M.6
Higdon, N.R.7
Hoffmann, W.E.8
Hurst, R.S.9
Myers, J.K.10
Rogers, B.N.11
Wall, T.M.12
Wolfe, M.L.13
Wong, E.14
-
83
-
-
33845698922
-
SSR180711, a novel selective α7 nicotinic receptor partial agonist: (1) Binding and functional profile
-
DOI 10.1038/sj.npp.1301189, PII 1301189
-
Biton, B., Bergis, O. E., Galli, F., Nedelec, A., Lochead, A. W., Jegham, S., Godet, D., Lanneau, C., Santamaria, R., Chesney, F., Leonardon, J., Granger, P., Debono, M. W., Bohme, G. A., Sgard, F., Besnard, F., Graham, D., Coste, A., Oblin, A., Curet, O., Vige, X., Voltz, C., Rouquier, L., Souilhac, J., Santucci, V., Gueudet, C., Francon, D., Steinberg, R., Griebel, G., Oury-Donat, F., George, P., Avenet, P., and Scatton, B. (2007) SSR180711, a novel selective alpha7 nicotinic receptor partial agonist: (1) binding and functional profile Neuropsychopharmacology 32, 1-16 (Pubitemid 44967780)
-
(2007)
Neuropsychopharmacology
, vol.32
, Issue.1
, pp. 1-16
-
-
Biton, B.1
Bergis, O.E.2
Galli, F.3
Nedelec, A.4
Lochead, A.W.5
Jegham, S.6
Godet, D.7
Lanneau, C.8
Santamaria, R.9
Chesney, F.10
Leonardon, J.11
Granger, P.12
Debono, M.W.13
Bohme, G.A.14
Sgard, F.15
Besnard, F.16
Graham, D.17
Coste, A.18
Oblin, A.19
Curet, O.20
Vige, X.21
Voltz, C.22
Rouquier, L.23
Souilhac, J.24
Santucci, V.25
Gueudet, C.26
Francon, D.27
Steinberg, R.28
Griebel, G.29
Oury-Donat, F.30
George, P.31
Avenet, P.32
Scatton, B.33
more..
-
84
-
-
33750532078
-
Design, synthesis, structure-activity relationship, and in vivo activity of azabicyclic aryl amides as α7 nicotinic acetylcholine receptor agonists
-
DOI 10.1016/j.bmc.2006.09.019, PII S0968089606007504
-
Walker, D. P., Wishka, D. G., Piotrowski, D. W., Jia, S., Reitz, S. C., Yates, K. M., Myers, J. K., Vetman, T. N., Margolis, B. J., Jacobsen, E. J., Acker, B. A., Groppi, V. E., Wolfe, M. L., Thornburgh, B. A., Tinholt, P. M., Cortes-Burgos, L. A., Walters, R. R., Hester, M. R., Seest, E. P., Dolak, L. A., Han, F., Olson, B. A., Fitzgerald, L., Staton, B. A., Raub, T. J., Hajos, M., Hoffmann, W. E., Li, K. S., Higdon, N. R., Wall, T. M., Hurst, R. S., Wong, E. H., and Rogers, B. N. (2006) Design, synthesis, structure-activity relationship, and in vivo activity of azabicyclic aryl amides as alpha7 nicotinic acetylcholine receptor agonists Bioorg. Med. Chem. 14, 8219-8248 (Pubitemid 44667561)
-
(2006)
Bioorganic and Medicinal Chemistry
, vol.14
, Issue.24
, pp. 8219-8248
-
-
Walker, D.P.1
Wishka, D.G.2
Piotrowski, D.W.3
Jia, S.4
Reitz, S.C.5
Yates, K.M.6
Myers, J.K.7
Vetman, T.N.8
Margolis, B.J.9
Jacobsen, E.J.10
Acker, B.A.11
Groppi, V.E.12
Wolfe, M.L.13
Thornburgh, B.A.14
Tinholt, P.M.15
Cortes-Burgos, L.A.16
Walters, R.R.17
Hester, M.R.18
Seest, E.P.19
Dolak, L.A.20
Han, F.21
Olson, B.A.22
Fitzgerald, L.23
Staton, B.A.24
Raub, T.J.25
Hajos, M.26
Hoffmann, W.E.27
Li, K.S.28
Higdon, N.R.29
Wall, T.M.30
Hurst, R.S.31
Wong, E.H.F.32
Rogers, B.N.33
more..
-
85
-
-
77957931840
-
Exploring a7-Nicotinic Receptor Ligand Diversity by Scaffold Enumeration from the Chemical Universe Database GDB
-
Garcia-Delgado, N., Bertrand, S., Nguyen, K. T., van Deursen, R., Bertrand, D., and Reymond, J.-L. (2010) Exploring a7-Nicotinic Receptor Ligand Diversity by Scaffold Enumeration from the Chemical Universe Database GDB ACS Med. Chem. Lett. 1, 422-426
-
(2010)
ACS Med. Chem. Lett.
, vol.1
, pp. 422-426
-
-
Garcia-Delgado, N.1
Bertrand, S.2
Nguyen, K.T.3
Van Deursen, R.4
Bertrand, D.5
Reymond, J.-L.6
-
86
-
-
12144289984
-
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
-
DOI 10.1021/jm0306430
-
Friesner, R. A., Banks, J. L., Murphy, R. B., Halgren, T. A., Klicic, J. J., Mainz, D. T., Repasky, M. P., Knoll, E. H., Shelley, M., Perry, J. K., Shaw, D. E., Francis, P., and Shenkin, P. S. (2004) Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy J. Med. Chem. 47, 1739-1749 (Pubitemid 38380917)
-
(2004)
Journal of Medicinal Chemistry
, vol.47
, Issue.7
, pp. 1739-1749
-
-
Friesner, R.A.1
Banks, J.L.2
Murphy, R.B.3
Halgren, T.A.4
Klicic, J.J.5
Mainz, D.T.6
Repasky, M.P.7
Knoll, E.H.8
Shelley, M.9
Perry, J.K.10
Shaw, D.E.11
Francis, P.12
Shenkin, P.S.13
-
87
-
-
1842475289
-
Nicotine and carbamylcholine binding to nicotinic acetylcholine receptors as studied in AChBP crystal structures
-
DOI 10.1016/S0896-6273(04)00115-1, PII S0896627304001151
-
Celie, P. H., van Rossum-Fikkert, S. E., van Dijk, W. J., Brejc, K., Smit, A. B., and Sixma, T. K. (2004) Nicotine and carbamylcholine binding to nicotinic acetylcholine receptors as studied in AChBP crystal structures Neuron 41, 907-914 (Pubitemid 38429734)
-
(2004)
Neuron
, vol.41
, Issue.6
, pp. 907-914
-
-
Celie, P.H.N.1
Van Rossum-Fikkert, S.E.2
Van Dijk, W.J.3
Brejc, K.4
Smit, A.B.5
Sixma, T.K.6
-
88
-
-
65249093007
-
Use of acetylcholine binding protein in the search for novel alpha7 nicotinic receptor ligands. in silico docking, pharmacological screening, and X-ray analysis
-
Ulens, C., Akdemir, A., Jongejan, A., van Elk, R., Bertrand, S., Perrakis, A., Leurs, R., Smit, A. B., Sixma, T. K., Bertrand, D., and de Esch, I. J. (2009) Use of acetylcholine binding protein in the search for novel alpha7 nicotinic receptor ligands. In silico docking, pharmacological screening, and X-ray analysis J. Med. Chem. 52, 2372-2383
-
(2009)
J. Med. Chem.
, vol.52
, pp. 2372-2383
-
-
Ulens, C.1
Akdemir, A.2
Jongejan, A.3
Van Elk, R.4
Bertrand, S.5
Perrakis, A.6
Leurs, R.7
Smit, A.B.8
Sixma, T.K.9
Bertrand, D.10
De Esch, I.J.11
-
89
-
-
80255135633
-
What we have learned from crystal structures of proteins to receptor function
-
Reymond, J. L., van Deursen, R., and Bertrand, D. (2011) What we have learned from crystal structures of proteins to receptor function Biochem. Pharmacol. 82, 1521-1527
-
(2011)
Biochem. Pharmacol.
, vol.82
, pp. 1521-1527
-
-
Reymond, J.L.1
Van Deursen, R.2
Bertrand, D.3
-
90
-
-
33846212271
-
Comparison of shape-matching and docking as virtual screening tools
-
DOI 10.1021/jm0603365
-
Hawkins, P. C., Skillman, A. G., and Nicholls, A. (2007) Comparison of shape-matching and docking as virtual screening tools J. Med. Chem. 50, 74-82 (Pubitemid 46105500)
-
(2007)
Journal of Medicinal Chemistry
, vol.50
, Issue.1
, pp. 74-82
-
-
Hawkins, P.C.D.1
Skillman, A.G.2
Nicholls, A.3
-
91
-
-
84555220598
-
Discovery of α7-Nicotinic Receptor Ligands by Virtual Screening of the Chemical Universe Database GDB-13
-
Blum, L. C., van Deursen, R., Bertrand, S., Mayer, M., Burgi, J. J., Bertrand, D., and Reymond, J. L. (2011) Discovery of α7-Nicotinic Receptor Ligands by Virtual Screening of the Chemical Universe Database GDB-13 J. Chem. Inf. Model. 51, 3105-3113
-
(2011)
J. Chem. Inf. Model.
, vol.51
, pp. 3105-3113
-
-
Blum, L.C.1
Van Deursen, R.2
Bertrand, S.3
Mayer, M.4
Burgi, J.J.5
Bertrand, D.6
Reymond, J.L.7
-
92
-
-
82455186157
-
Exploring the Chemical Space of Known and Unknown Organic Small Molecules at www.gdb.unibe.ch
-
Reymond, J. L., Blum, L. C., and Van Deursen, R. (2011) Exploring the Chemical Space of Known and Unknown Organic Small Molecules at www.gdb.unibe.ch Chimia 65, 863-867
-
(2011)
Chimia
, vol.65
, pp. 863-867
-
-
Reymond, J.L.1
Blum, L.C.2
Van Deursen, R.3
|