메뉴 건너뛰기




Volumn 3, Issue 9, 2012, Pages 649-657

Exploring chemical space for drug discovery using the chemical universe database

Author keywords

acetylcholine; chemical space; databases; docking; glutamate; virtual screening

Indexed keywords

CHOLINERGIC RECEPTOR STIMULATING AGENT; GLYCINE; N METHYL DEXTRO ASPARTIC ACID RECEPTOR BLOCKING AGENT;

EID: 84866355546     PISSN: None     EISSN: 19487193     Source Type: Journal    
DOI: 10.1021/cn3000422     Document Type: Review
Times cited : (265)

References (92)
  • 2
    • 77955705492 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 6
    • 0038387389 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 17
    • 0030039619 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 21
    • 54949108677 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 28
    • 33846108633 scopus 로고    scopus 로고
    • 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
  • 30
    • 61749093196 scopus 로고    scopus 로고
    • 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
  • 36
    • 0042202919 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 39
    • 77649220192 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 43
    • 73449097831 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 46
    • 80955180072 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 53
    • 66249099177 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 56
    • 0031024171 scopus 로고    scopus 로고
    • 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
  • 57
  • 58
    • 0037362041 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 76
    • 80955180074 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 81
    • 77957956614 scopus 로고    scopus 로고
    • 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
  • 85
  • 87
    • 1842475289 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 92
    • 82455186157 scopus 로고    scopus 로고
    • 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


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.