메뉴 건너뛰기




Volumn 1, Issue 1, 2010, Pages 30-38

Chemical space as a source for new drugs

Author keywords

[No Author keywords available]

Indexed keywords

6 CYANO 7 NITRO 2,3 QUINOXALINEDIONE; ACYCLIC HYDROCARBON; ALPHA AMINO 3 HYDROXY 5 METHYL 4 ISOXAZOLEPROPIONIC ACID; DIAZEPAM; HYDROCARBON; N METHYL DEXTRO ASPARTIC ACID RECEPTOR; UNCLASSIFIED DRUG;

EID: 77957920721     PISSN: 20402503     EISSN: 20402511     Source Type: Journal    
DOI: 10.1039/c0md00020e     Document Type: Review
Times cited : (277)

References (115)
  • 1
    • 8844263008 scopus 로고    scopus 로고
    • Docking and scoring in virtual screening for drug discovery: Methods and applications
    • DOI 10.1038/nrd1549
    • D. B. Kitchen H. Decornez J. R. Furr J. Bajorath Docking and scoring in virtual screening for drug discovery: methods and applications Nat. Rev. Drug Discovery 2004 3 935 49 (Pubitemid 39529931)
    • (2004) Nature Reviews Drug Discovery , vol.3 , Issue.11 , pp. 935-949
    • Kitchen, D.B.1    Decornez, H.2    Furr, J.R.3    Bajorath, J.4
  • 2
    • 3242888975 scopus 로고    scopus 로고
    • Integrating virtual screening in lead discovery
    • DOI 10.1016/j.cbpa.2004.06.008, PII S1367593104000845
    • T. I. Oprea H. Matter Integrating virtual screening in lead discovery Curr. Opin. Chem. Biol. 2004 8 349 58 (Pubitemid 38996798)
    • (2004) Current Opinion in Chemical Biology , vol.8 , Issue.4 , pp. 349-358
    • Oprea, T.I.1    Matter, H.2
  • 3
    • 33845723726 scopus 로고    scopus 로고
    • Chemoinformatics: Past, present, and future
    • W. L. Chen Chemoinformatics: past, present, and future J. Chem. Inf. Model. 2006 46 2230 55
    • (2006) J. Chem. Inf. Model. , vol.46 , pp. 2230-55
    • Chen, W.L.1
  • 4
    • 33745199815 scopus 로고    scopus 로고
    • Virtual ligand screening: Strategies, perspectives and limitations
    • G. Klebe Virtual ligand screening: strategies, perspectives and limitations Drug Discovery Today 2006 11 580 94
    • (2006) Drug Discovery Today , vol.11 , pp. 580-94
    • Klebe, G.1
  • 5
    • 65549108234 scopus 로고    scopus 로고
    • Virtual screening - What does it give us?
    • H. Koeppen Virtual screening - what does it give us? Curr. Opin. Drug Discov. Devel. 2009 12 397 407
    • (2009) Curr. Opin. Drug Discov. Devel. , vol.12 , pp. 397-407
    • Koeppen, H.1
  • 6
    • 0036007208 scopus 로고    scopus 로고
    • Virtual screening and fast automated docking methods
    • G. Schneider H. J. Bohm Virtual screening and fast automated docking methods Drug Discov. Today 2002 7 64 70
    • (2002) Drug Discov. Today , vol.7 , pp. 64-70
    • Schneider, G.1    Bohm, H.J.2
  • 7
    • 20844457125 scopus 로고    scopus 로고
    • Variable selection and model validation of 2D and 3D molecular descriptors
    • A. Nicholls N. E. MacCuish J. D. MacCuish Variable selection and model validation of 2D and 3D molecular descriptors J. Comput.-Aided Mol. Des. 2004 18 451 74
    • (2004) J. Comput.-Aided Mol. Des. , vol.18 , pp. 451-74
    • Nicholls, A.1    MacCuish, N.E.2    MacCuish, J.D.3
  • 8
    • 33751246188 scopus 로고    scopus 로고
    • Similarity-based virtual screening using 2D fingerprints
    • DOI 10.1016/j.drudis.2006.10.005, PII S1359644606004193
    • P. Willett Similarity-based virtual screening using 2D fingerprints Drug Discovery Today 2006 11 1046 53 (Pubitemid 44792477)
    • (2006) Drug Discovery Today , vol.11 , Issue.23-24 , pp. 1046-1053
    • Willett, P.1
  • 9
    • 37649009919 scopus 로고    scopus 로고
    • Molecule-pharmacophore superpositioning and pattern matching in computational drug design
    • G. Wolber T. Seidel F. Bendix T. Langer Molecule-pharmacophore superpositioning and pattern matching in computational drug design Drug Discovery Today 2008 13 23 9
    • (2008) Drug Discovery Today , vol.13 , pp. 23-9
    • Wolber, G.1    Seidel, T.2    Bendix, F.3    Langer, T.4
  • 10
    • 37249016887 scopus 로고    scopus 로고
    • Fast and efficient in silico 3D screening: Toward maximum computational efficiency of pharmacophore-based and shape-based approaches
    • DOI 10.1021/ci700024q
    • J. Kirchmair S. Ristic K. Eder P. Markt G. Wolber C. Laggner T. Langer Fast and efficient in silico 3D screening: toward maximum computational efficiency of pharmacophore-based and shape-based approaches J. Chem. Inf. Model. 2007 47 2182 96 (Pubitemid 350275084)
    • (2007) Journal of Chemical Information and Modeling , vol.47 , Issue.6 , pp. 2182-2196
    • Kirchmair, J.1    Ristic, S.2    Eder, K.3    Markt, P.4    Wolber, G.5    Laggner, C.6    Langer, T.7
  • 11
    • 14944348527 scopus 로고    scopus 로고
    • A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction
    • DOI 10.1021/jm040163o
    • T. S. Rush, 3rd J. A. Grant L. Mosyak A. Nicholls A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction J. Med. Chem. 2005 48 1489 95 (Pubitemid 40364556)
    • (2005) Journal of Medicinal Chemistry , vol.48 , Issue.5 , pp. 1489-1495
    • Rush III, T.S.1    Grant, J.A.2    Mosyak, L.3    Nicholls, A.4
  • 12
    • 61349117968 scopus 로고    scopus 로고
    • The importance of discerning shape in molecular pharmacology
    • S. Kortagere M. D. Krasowski S. Ekins The importance of discerning shape in molecular pharmacology Trends Pharmacol. Sci. 2009 30 138 47
    • (2009) Trends Pharmacol. Sci. , vol.30 , pp. 138-47
    • Kortagere, S.1    Krasowski, M.D.2    Ekins, S.3
  • 13
    • 40349087133 scopus 로고    scopus 로고
    • Towards the development of universal, fast and highly accurate docking/scoring methods: A long way to go
    • N. Moitessier P. Englebienne D. Lee J. Lawandi C. R. Corbeil Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go Br. J. Pharmacol. 2008 153 Suppl. 1 S7 26
    • (2008) Br. J. Pharmacol. , vol.153 , Issue.SUPPL. 1 , pp. 7-26
    • Moitessier, N.1    Englebienne, P.2    Lee, D.3    Lawandi, J.4    Corbeil, C.R.5
  • 16
    • 33846212271 scopus 로고    scopus 로고
    • Comparison of shape-matching and docking as virtual screening tools
    • DOI 10.1021/jm0603365
    • P. C. D. Hawkins A. G. Skillman A. Nicholls Comparison of shape-matching and docking as virtual screening tools J. Med. Chem. 2007 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
  • 18
    • 4344645978 scopus 로고    scopus 로고
    • Can the pharmaceutical industry reduce attrition rates?
    • I. Kola J. Landis Can the pharmaceutical industry reduce attrition rates? Nat. Rev. Drug Discovery 2004 3 711 5 (Pubitemid 39173511)
    • (2004) Nature Reviews Drug Discovery , vol.3 , Issue.8 , pp. 711-715
    • Kola, I.1    Landis, J.2
  • 19
    • 33644867602 scopus 로고    scopus 로고
    • Improving the hit-to-lead process: Data-driven assessment of drug-like and lead-like screening hits
    • DOI 10.1016/S1359-6446(05)03700-1, PII S1359644605037001
    • T. Wunberg M. Hendrix A. Hillisch M. Lobell H. Meier C. Schmeck H. Wild B. Hinzen Improving the hit-to-lead process: data-driven assessment of drug-like and lead-like screening hits Drug Discovery Today 2006 11 175 80 (Pubitemid 43375969)
    • (2006) Drug Discovery Today , vol.11 , Issue.3-4 , pp. 175-180
    • Wunberg, T.1    Hendrix, M.2    Hillisch, A.3    Lobell, M.4    Meier, H.5    Schmeck, C.6    Wild, H.7    Hinzen, B.8
  • 20
    • 54249155522 scopus 로고    scopus 로고
    • Network pharmacology: The next paradigm in drug discovery
    • A. L. Hopkins Network pharmacology: the next paradigm in drug discovery Nat. Chem. Biol. 2008 4 682 90
    • (2008) Nat. Chem. Biol. , vol.4 , pp. 682-90
    • Hopkins, A.L.1
  • 21
    • 68949119585 scopus 로고    scopus 로고
    • The topology of drug-target interaction networks: Implicit dependence on drug properties and target families
    • J. Mestres E. Gregori-Puigjane S. Valverde R. V. Sole The topology of drug-target interaction networks: implicit dependence on drug properties and target families Mol. BioSyst. 2009 5 1051 7
    • (2009) Mol. BioSyst. , vol.5 , pp. 1051-7
    • Mestres, J.1    Gregori-Puigjane, E.2    Valverde, S.3    Sole, R.V.4
  • 22
    • 0037540110 scopus 로고
    • Chemical applications of graph theory. Part II. Isomer enumeration
    • P. J. Hansen P. C. Jurs Chemical applications of graph theory. Part II. Isomer enumeration J. Chem. Educ. 1988 65 661
    • (1988) J. Chem. Educ. , vol.65 , pp. 661
    • Hansen, P.J.1    Jurs, P.C.2
  • 23
    • 84913364150 scopus 로고
    • Ueber die analytischen Figuren, welche in der Mathematik Bäume genannt werden und ihre Anwendung auf die Theorie chemischer Verbindungen
    • E. Cayley Ueber die analytischen Figuren, welche in der Mathematik Bäume genannt werden und ihre Anwendung auf die Theorie chemischer Verbindungen Chem. Ber. 1875 8 1056 1059
    • (1875) Chem. Ber. , vol.8 , pp. 1056-1059
    • Cayley, E.1
  • 24
    • 84961493070 scopus 로고
    • Zur Statistik Chemischer Verbindungen
    • H. Schiff Zur Statistik Chemischer Verbindungen Chem. Ber. 1875 8 1542 1547
    • (1875) Chem. Ber. , vol.8 , pp. 1542-1547
    • Schiff, H.1
  • 25
    • 0000760153 scopus 로고
    • The Number of Isomeric Hydrocarbons of the Methane Series
    • H. R. Henze C. M. Blair The Number Of Isomeric Hydrocarbons Of The Methane Series J. Am. Chem. Soc. 1931 53 3077 3085
    • (1931) J. Am. Chem. Soc. , vol.53 , pp. 3077-3085
    • Henze, H.R.1    Blair, C.M.2
  • 26
    • 0002603293 scopus 로고
    • Practical Graph Isomorphism
    • B. D. McKay Practical Graph Isomorphism Congressus Numerantium 1981 30 45 87
    • (1981) Congressus Numerantium , vol.30 , pp. 45-87
    • McKay, B.D.1
  • 28
    • 33947298489 scopus 로고
    • Applications of artificial intelligence for chemical inference. I. Number of possible organic compounds. Acyclic structures containing carbon, hydrogen, oxygen, and nitrogen
    • J. Lederberg G. L. Sutherland B. G. Buchanan E. A. Feigenbaum A. V. Robertson A. M. Duffield C. Djerassi 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. 1969 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
  • 29
    • 0040438014 scopus 로고
    • Applications of artificial intelligence for chemical inference. 22. Automatic rule formation in mass spectrometry by means of the meta-DENDRAL program
    • B. G. Buchanan D. H. Smith W. C. White R. J. Gritter E. A. Feigenbaum J. Lederberg C. Djerassi Applications of artificial intelligence for chemical inference. 22. Automatic rule formation in mass spectrometry by means of the meta-DENDRAL program J. Am. Chem. Soc. 1976 98 6168 6178
    • (1976) J. Am. Chem. Soc. , vol.98 , pp. 6168-6178
    • Buchanan, B.G.1    Smith, D.H.2    White, W.C.3    Gritter, R.J.4    Feigenbaum, E.A.5    Lederberg, J.6    Djerassi, C.7
  • 30
    • 0142004546 scopus 로고
    • Structure generation of constitutional isomers from structural fragments
    • S. Bohanec J. Zupan Structure generation of constitutional isomers from structural fragments J. Chem. Inform. Comp. Sci. 1991 31 531 540
    • (1991) J. Chem. Inform. Comp. Sci. , vol.31 , pp. 531-540
    • Bohanec, S.1    Zupan, J.2
  • 32
    • 0001219138 scopus 로고
    • Computer-assisted structure elucidation. Part II: Indirect database approaches and established systems
    • W. A. Warr Computer-assisted structure elucidation. Part II: Indirect database approaches and established systems Anal. Chem. 1993 65 1087A 1095A
    • (1993) Anal. Chem. , vol.65
    • Warr, W.A.1
  • 34
    • 0035526153 scopus 로고    scopus 로고
    • SENECA: A Platform-Independent, Distributed, and Parallel System for Computer-Assisted Structure Elucidation in Organic Chemistry
    • C. Steinbeck SENECA: A Platform-Independent, Distributed, and Parallel System for Computer-Assisted Structure Elucidation in Organic Chemistry J. Chem. Inform. Comp. Sci. 2001 41 1500 1507
    • (2001) J. Chem. Inform. Comp. Sci. , vol.41 , pp. 1500-1507
    • Steinbeck, C.1
  • 36
    • 4444369986 scopus 로고    scopus 로고
    • Recent developments in automated structure elucidation of natural products
    • DOI 10.1039/b400678j
    • C. Steinbeck Recent developments in automated structure elucidation of natural products Nat. Prod. Rep. 2004 21 512 8 (Pubitemid 39182705)
    • (2004) Natural Product Reports , vol.21 , Issue.4 , pp. 512-518
    • Steinbeck, C.1
  • 38
    • 0026419319 scopus 로고
    • Generation and use of synthetic peptide combinatorial libraries for basic research and drug discovery
    • R. A. Houghten C. Pinilla S. E. Blondelle J. R. Appel C. T. Dooley J. H. Cuervo Generation and use of synthetic peptide combinatorial libraries for basic research and drug discovery Nature 1991 354 84 6 (Pubitemid 21896788)
    • (1991) Nature , vol.354 , Issue.6348 , pp. 84-86
    • Houghten, R.A.1    Pinilla, C.2    Blondelle, S.E.3    Appel, J.R.4    Dooley, C.T.5    Cuervo, J.H.6
  • 39
    • 0026419328 scopus 로고
    • A new type of synthetic peptide library for identifying ligand-binding activity
    • K. S. Lam S. E. Salmon E. M. Hersh V. J. Hruby W. M. Kazmierski R. J. Knapp A new type of synthetic peptide library for identifying ligand-binding activity Nature 1991 354 82 4 (Pubitemid 21896787)
    • (1991) Nature , vol.354 , Issue.6348 , pp. 82-84
    • Lam, K.S.1    Salmon, S.E.2    Hersh, E.M.3    Hruby, V.J.4    Kazmierskit, W.M.5    Knappt, R.J.6
  • 40
    • 0026108692 scopus 로고
    • Light-directed, spatially addressable parallel chemical synthesis
    • S. P. Fodor J. L. Read M. C. Pirrung L. Stryer A. T. Lu D. Solas Light-directed, spatially addressable parallel chemical synthesis Science 1991 251 767 73 (Pubitemid 21926165)
    • (1991) Science , vol.251 , Issue.4995 , pp. 767-773
    • Fodor, S.P.A.1    Read, J.L.2    Pirrung, M.C.3    Stryer, L.4    Lu, A.T.5    Solas, D.6
  • 41
    • 0026656122 scopus 로고
    • SPOT-Synthesis - An Easy Technique for the Positionally Adressable, Parallel Chemical Synthesis on a Membrane Support
    • R. Frank SPOT-Synthesis - An Easy Technique for the Positionally Adressable, Parallel Chemical Synthesis on a Membrane Support Tetrahedron 1992 48 9217 9232
    • (1992) Tetrahedron , vol.48 , pp. 9217-9232
    • Frank, R.1
  • 43
    • 0026606239 scopus 로고
    • Advances in the Synthesis of Oligonucleotides by the Phosphoramidite Approach
    • S. L. Beaucage R. P. Iyer Advances in the Synthesis of Oligonucleotides by the Phosphoramidite Approach Tetrahedron 1992 48 2223 2311
    • (1992) Tetrahedron , vol.48 , pp. 2223-2311
    • Beaucage, S.L.1    Iyer, R.P.2
  • 44
    • 0034678033 scopus 로고    scopus 로고
    • Target-oriented and diversity-oriented organic synthesis in drug discovery
    • DOI 10.1126/science.287.5460.1964
    • S. L. Schreiber Target-oriented and diversity-oriented organic synthesis in drug discovery Science 2000 287 1964 9 (Pubitemid 30158663)
    • (2000) Science , vol.287 , Issue.5460 , pp. 1964-1969
    • Schreiber, S.L.1
  • 45
    • 37549020046 scopus 로고    scopus 로고
    • Towards the optimal screening collection: A synthesis strategy
    • T. E. Nielsen S. L. Schreiber Towards the optimal screening collection: a synthesis strategy Angew. Chem., Int. Ed. 2008 47 48 56
    • (2008) Angew. Chem., Int. Ed. , vol.47 , pp. 48-56
    • Nielsen, T.E.1    Schreiber, S.L.2
  • 46
    • 36649029932 scopus 로고    scopus 로고
    • A general method for designing combinatorial peptide libraries decodable by amino acid analysis
    • J. Kofoed J. L. Reymond A general method for designing combinatorial peptide libraries decodable by amino acid analysis J. Comb. Chem. 2007 9 1046 52
    • (2007) J. Comb. Chem. , vol.9 , pp. 1046-52
    • Kofoed, J.1    Reymond, J.L.2
  • 47
    • 67650657180 scopus 로고    scopus 로고
    • Identification of Catalytic Peptide Dendrimers by Off-Bead in Silica High-Throughput Screening of Combinatorial Libraries
    • N.l. Maillard T. Darbre J.-L. Reymond Identification of Catalytic Peptide Dendrimers by Off-Bead in Silica High-Throughput Screening of Combinatorial Libraries J. Comb. Chem. 2009 11 667 675
    • (2009) J. Comb. Chem. , vol.11 , pp. 667-675
    • Maillard, N.L.1    Darbre, T.2    Reymond, J.-L.3
  • 48
    • 34249013394 scopus 로고    scopus 로고
    • Lead discovery by DNA-encoded chemical libraries
    • DOI 10.1016/j.drudis.2007.04.007, PII S1359644607001766
    • S. Melkko C. E. Dumelin J. Scheuermann D. Neri Lead discovery by DNA-encoded chemical libraries Drug Discovery Today 2007 12 465 71 (Pubitemid 46783688)
    • (2007) Drug Discovery Today , vol.12 , Issue.11-12 , pp. 465-471
    • Melkko, S.1    Dumelin, C.E.2    Scheuermann, J.3    Neri, D.4
  • 49
    • 70350755610 scopus 로고    scopus 로고
    • Current parallel chemistry principles and practice: Application to the discovery of biologically active molecules
    • P. J. Edwards Current parallel chemistry principles and practice: application to the discovery of biologically active molecules Curr. Opin. Drug Discov. Devel. 2009 12 899 914
    • (2009) Curr. Opin. Drug Discov. Devel. , vol.12 , pp. 899-914
    • Edwards, P.J.1
  • 51
    • 0023965741 scopus 로고
    • Smiles, a Chemical Language and Information-System.1. Introduction to Methodology and Encoding Rules
    • D. Weininger Smiles, a Chemical Language and Information-System.1. Introduction to Methodology and Encoding Rules J. Chem. Inform. Comp. Sci. 1988 28 31 36 (Pubitemid 18574254)
    • (1988) Journal of Chemical Information and Computer Sciences , vol.28 , Issue.1 , pp. 31-36
    • Weininger David1
  • 54
    • 13844312649 scopus 로고    scopus 로고
    • ZINC - A free database of commercially available compounds for virtual screening
    • DOI 10.1021/ci049714+
    • J. J. Irwin B. K. Shoichet ZINC - A free database of commercially available compounds for virtual screening J. Chem. Inf. Model. 2005 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
  • 55
    • 33846108633 scopus 로고    scopus 로고
    • BindingDB: A web-accessible database of experimentally determined protein-ligand binding affinities
    • T. Liu Y. Lin X. Wen R. N. Jorrisen M. K. Gilson BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities Nucleic Acids Res. 2007 35 D198 D201
    • (2007) Nucleic Acids Res. , vol.35
    • Liu, T.1    Lin, Y.2    Wen, X.3    Jorrisen, R.N.4    Gilson, M.K.5
  • 57
    • 54949108677 scopus 로고    scopus 로고
    • PubChem: Integrated Platform of Small Molecules and Biological Activities
    • E. E. Bolton PubChem: Integrated Platform of Small Molecules and Biological Activities Annu. Rep. Comput. Chem. 2008 4 217 241
    • (2008) Annu. Rep. Comput. Chem. , vol.4 , pp. 217-241
    • Bolton, E.E.1
  • 58
    • 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
    • R. S. Bohacek C. McMartin W. C. Guida The art and practice of structure-based drug design: a molecular modeling perspective Med. Res. Rev. 1996 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
  • 59
    • 11144341956 scopus 로고    scopus 로고
    • Chemical space and biology
    • DOI 10.1038/nature03192
    • C. M. Dobson Chemical space and biology Nature 2004 432 824 8 (Pubitemid 40037137)
    • (2004) Nature , vol.432 , Issue.7019 , pp. 824-828
    • Dobson, C.M.1
  • 60
    • 49449113445 scopus 로고    scopus 로고
    • Design and exploration of target-selective chemical space representations
    • I. Vogt J. Bajorath Design and exploration of target-selective chemical space representations J. Chem. Inf. Model. 2008 48 1389 95
    • (2008) J. Chem. Inf. Model. , vol.48 , pp. 1389-95
    • Vogt, I.1    Bajorath, J.2
  • 61
    • 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
    • C. A. Lipinski F. Lombardo B. W. Dominy P. J. Feeney Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings Adv. Drug Delivery Rev. 1997 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
  • 62
    • 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
    • P. Ertl Cheminformatics analysis of organic substituents: identification of the most common substituents, calculation of substituent properties, and automatic identification of drug-like bioisosteric groups Journal of Chemical Information and Computer Sciences 2003 43 374 380
    • (2003) Journal of Chemical Information and Computer Sciences , vol.43 , pp. 374-380
    • Ertl, P.1
  • 63
    • 16244388286 scopus 로고    scopus 로고
    • Virtual exploration of the small-molecule chemical universe below 160 daltons
    • DOI 10.1002/anie.200462457
    • T. Fink H. Bruggesser J. L. Reymond Virtual exploration of the small-molecule chemical universe below 160 Daltons Angew. Chem., Int. Ed. 2005 44 1504 8 (Pubitemid 40460043)
    • (2005) Angewandte Chemie - International Edition , vol.44 , Issue.10 , pp. 1504-1508
    • Fink, T.1    Bruggesser, H.2    Reymond, J.-L.3
  • 64
    • 67649619336 scopus 로고    scopus 로고
    • 970 million druglike small molecules for virtual screening in the chemical universe database GDB-13
    • L. C. Blum J. L. Reymond 970 million druglike small molecules for virtual screening in the chemical universe database GDB-13 J. Am. Chem. Soc. 2009 131 8732 3
    • (2009) J. Am. Chem. Soc. , vol.131 , pp. 8732-3
    • Blum, L.C.1    Reymond, J.L.2
  • 65
    • 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
    • T. Fink J. L. Reymond 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. 2007 47 342 53 (Pubitemid 46615939)
    • (2007) Journal of Chemical Information and Modeling , vol.47 , Issue.2 , pp. 342-353
    • Fink, T.1    Raymond, J.-L.2
  • 66
    • 0010030642 scopus 로고
    • Rearrangement of a geometrically restricted triepoxide to the first topologically nonplanar molecule: A reaction path elucidated by using oxygen isotope effects on carbon-13 chemical shifts
    • S. A. Benner J. E. Maggio H. E. Simmons Rearrangement of a geometrically restricted triepoxide to the first topologically nonplanar molecule: a reaction path elucidated by using oxygen isotope effects on carbon-13 chemical shifts J. Am. Chem. Soc. 1981 103 1581 1582
    • (1981) J. Am. Chem. Soc. , vol.103 , pp. 1581-1582
    • Benner, S.A.1    Maggio, J.E.2    Simmons, H.E.3
  • 68
    • 0141726877 scopus 로고    scopus 로고
    • A 'Rule of Three' for fragment-based lead discovery?
    • DOI 10.1016/S1359-6446(03)02831-9, PII S1359644603028319
    • M. Congreve R. Carr C. Murray H. Jhoti A rule of three for fragment-based lead discovery? Drug Discovery Today 2003 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
  • 71
    • 0034256065 scopus 로고    scopus 로고
    • The in silico world of virtual libraries
    • DOI 10.1016/S1359-6446(00)01516-6, PII S1359644600015166
    • A. R. Leach M. M. Hann The in silico world of virtual libraries Drug Discovery Today 2000 5 326 336 (Pubitemid 30453863)
    • (2000) Drug Discovery Today , vol.5 , Issue.8 , pp. 326-336
    • Leach, A.R.1    Hann, M.M.2
  • 72
    • 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
    • X. Q. Lewell D. B. Judd S. P. Watson M. M. Hann RECAP-retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry J. Chem. Inform. Comp. Sci. 1998 38 511 22 (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
  • 73
    • 66249098082 scopus 로고    scopus 로고
    • Knowledge-based approach to de novo design using reaction vectors
    • H. Patel M. J. Bodkin B. Chen V. J. Gillet Knowledge-based approach to de novo design using reaction vectors J. Chem. Inf. Model. 2009 49 1163 84
    • (2009) J. Chem. Inf. Model. , vol.49 , pp. 1163-84
    • Patel, H.1    Bodkin, M.J.2    Chen, B.3    Gillet, V.J.4
  • 74
    • 0028863971 scopus 로고
    • Genetic algorithms in molecular recognition and design
    • P. Willett Genetic algorithms in molecular recognition and design Trends Biotechnol. 1995 13 516 21
    • (1995) Trends Biotechnol. , vol.13 , pp. 516-21
    • Willett, P.1
  • 75
    • 23844449940 scopus 로고    scopus 로고
    • Computer-based de novo design of drug-like molecules
    • DOI 10.1038/nrd1799
    • G. Schneider U. Fechner Computer-based de novo design of drug-like molecules Nat. Rev. Drug Discovery 2005 4 649 63 (Pubitemid 41149759)
    • (2005) Nature Reviews Drug Discovery , vol.4 , Issue.8 , pp. 649-663
    • Schneider, G.1    Fechner, U.2
  • 76
    • 34447299636 scopus 로고    scopus 로고
    • De novo design and synthetic accessibility
    • DOI 10.1007/s10822-007-9115-1
    • J. Gasteiger De novo design and synthetic accessibility J. Comput.-Aided Mol. Des. 2007 21 307 309 (Pubitemid 47054811)
    • (2007) Journal of Computer-Aided Molecular Design , vol.21 , Issue.6 , pp. 307-309
    • Gasteiger, J.1
  • 78
    • 0002820943 scopus 로고
    • SPROUT, HIPPO and CAESA: Tools for de novo structure generation and estimation of synthetic accessibility
    • V. J. Gillet G. Myatt Z. Zsoldos A. P. Johnson SPROUT, HIPPO and CAESA: Tools for de novo structure generation and estimation of synthetic accessibility Perspect. Drug Discovery Des. 1995 3 34 50
    • (1995) Perspect. Drug Discovery Des. , vol.3 , pp. 34-50
    • Gillet, V.J.1    Myatt, G.2    Zsoldos, Z.3    Johnson, A.P.4
  • 81
    • 33646265008 scopus 로고    scopus 로고
    • The molecule evoluator. An interactive evolutionary algorithm for the design of drug-like molecules
    • E. W. Lameijer J. N. Kok T. Back A. P. Ijzerman The molecule evoluator. An interactive evolutionary algorithm for the design of drug-like molecules J. Chem. Inf. Model. 2006 46 545 52
    • (2006) J. Chem. Inf. Model. , vol.46 , pp. 545-52
    • Lameijer, E.W.1    Kok, J.N.2    Back, T.3    Ijzerman, A.P.4
  • 82
    • 33646237785 scopus 로고    scopus 로고
    • Generation and selection of novel estrogen receptor ligands using the de novo structure-based design tool, SkelGen
    • S. Firth-Clark H. M. Willems A. Williams W. Harris Generation and selection of novel estrogen receptor ligands using the de novo structure-based design tool, SkelGen J. Chem. Inf. Model. 2006 46 642 7
    • (2006) J. Chem. Inf. Model. , vol.46 , pp. 642-7
    • Firth-Clark, S.1    Willems, H.M.2    Williams, A.3    Harris, W.4
  • 83
    • 0034130399 scopus 로고    scopus 로고
    • De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks
    • DOI 10.1023/A:1008184403558
    • G. Schneider M. L. Lee M. Stahl P. Schneider De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks J. Comput.-Aided Mol. Des. 2000 14 487 94 (Pubitemid 30386823)
    • (2000) Journal of Computer-Aided Molecular Design , vol.14 , Issue.5 , pp. 487-494
    • Schneider, G.1    Lee, M.-L.2    Stahl, M.3    Schneider, P.4
  • 84
    • 33646265985 scopus 로고    scopus 로고
    • Flux (1): A virtual synthesis scheme for fragment-based de novo design
    • U. Fechner G. Schneider Flux (1): a virtual synthesis scheme for fragment-based de novo design J. Chem. Inf. Model. 2006 46 699 707
    • (2006) J. Chem. Inf. Model. , vol.46 , pp. 699-707
    • Fechner, U.1    Schneider, G.2
  • 85
    • 34247191329 scopus 로고    scopus 로고
    • Flux (2): Comparison of molecular mutation and crossover operators for ligand-based de novo design
    • DOI 10.1021/ci6005307
    • U. Fechner G. Schneider Flux (2): comparison of molecular mutation and crossover operators for ligand-based de novo design J. Chem. Inf. Model. 2007 47 656 67 (Pubitemid 46615966)
    • (2007) Journal of Chemical Information and Modeling , vol.47 , Issue.2 , pp. 656-667
    • Fechner, U.1    Schneider, G.2
  • 87
    • 42149174453 scopus 로고    scopus 로고
    • Fragment-based de Novo Ligand design by multiobjective evolutionary optimization
    • DOI 10.1021/ci700424b
    • F. Dey A. Caflisch Fragment-Based de Novo Ligand Design by Multiobjective Evolutionary Optimization J. Chem. Inf. Model. 2008 48 679 690 (Pubitemid 351535435)
    • (2008) Journal of Chemical Information and Modeling , vol.48 , Issue.3 , pp. 679-690
    • Dey, F.1    Caflisch, A.2
  • 89
    • 2942700379 scopus 로고    scopus 로고
    • A graph-based genetic algorithm and its application to the multiobjective evolution of median molecules
    • N. Brown B. McKay F. Gilardoni J. Gasteiger A graph-based genetic algorithm and its application to the multiobjective evolution of median molecules J. Chem. Inform. Comp. Sci. 2004 44 1079 1087
    • (2004) J. Chem. Inform. Comp. Sci. , vol.44 , pp. 1079-1087
    • Brown, N.1    McKay, B.2    Gilardoni, F.3    Gasteiger, J.4
  • 90
    • 0032675130 scopus 로고    scopus 로고
    • Automatic molecular design using evolutionary techniques
    • A. Globus J. Lawton T. Wipke Automatic molecular design using evolutionary techniques Nanotechnology 1999 10 290 299
    • (1999) Nanotechnology , vol.10 , pp. 290-299
    • Globus, A.1    Lawton, J.2    Wipke, T.3
  • 91
    • 0034085674 scopus 로고    scopus 로고
    • A genetic algorithm for the automated generation of small organic molecules: Drug design using an evolutionary algorithm
    • DOI 10.1023/A:1008108423895
    • D. Douguet E. Thoreau G. Grassy A genetic algorithm for the automated generation of small organic molecules: Drug design using an evolutionary algorithm J. Comput.-Aided Mol. Des. 2000 14 449 466 (Pubitemid 30386820)
    • (2000) Journal of Computer-Aided Molecular Design , vol.14 , Issue.5 , pp. 449-466
    • Douguet, D.1    Thoreau, E.2    Grassy, G.3
  • 92
    • 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
    • A. C. Pierce G. Rao G. W. Bemis BREED: Generating novel inhibitors through hybridization of known ligands. Application to CDK2, P38, and HIV protease J. Med. Chem. 2004 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
  • 95
    • 0035292795 scopus 로고    scopus 로고
    • Selected concepts and investigations in compound classification, molecular descriptor analysis, and virtual screening
    • J. Bajorath Selected concepts and investigations in compound classification, molecular descriptor analysis, and virtual screening J. Chem. Inform. Comp. Sci. 2001 41 233 45 (Pubitemid 33717130)
    • (2001) Journal of Chemical Information and Computer Sciences , vol.41 , Issue.2 , pp. 233-245
    • Bajorath, J.1
  • 96
    • 33745343573 scopus 로고    scopus 로고
    • A distance function for retrieval of active molecules from complex chemical space representations
    • DOI 10.1021/ci050510i
    • J. W. Godden J. Bajorath A distance function for retrieval of active molecules from complex chemical space representations J. Chem. Inf. Model. 2006 46 1094 7 (Pubitemid 43999154)
    • (2006) Journal of Chemical Information and Modeling , vol.46 , Issue.3 , pp. 1094-1097
    • Godden, J.W.1    Bajorath, J.2
  • 98
    • 33845511093 scopus 로고    scopus 로고
    • Automatic and efficient decomposition of two-dimensional structures of small molecules for fragment-based high-throughput docking
    • DOI 10.1021/jm060838i
    • P. Kolb A. Caflisch Automatic and efficient decomposition of two-dimensional structures of small molecules for fragment-based high-throughput docking J. Med. Chem. 2006 49 7384 92 (Pubitemid 44913398)
    • (2006) Journal of Medicinal Chemistry , vol.49 , Issue.25 , pp. 7384-7392
    • Kolb, P.1    Caflisch, A.2
  • 99
    • 0042202919 scopus 로고    scopus 로고
    • Chemography: The art of navigating in chemical space
    • DOI 10.1021/cc0000388
    • T. I. Oprea J. Gottfries Chemography: The art of navigating in chemical space J. Comb. Chem. 2001 3 157 166 (Pubitemid 33614499)
    • (2001) Journal of Combinatorial Chemistry , vol.3 , Issue.2 , pp. 157-166
    • Oprea, T.I.1    Gottfries, J.2
  • 102
    • 66149148225 scopus 로고    scopus 로고
    • Chemoinformatic analysis of combinatorial libraries, drugs, natural products, and molecular libraries small molecule repository
    • N. Singh R. Guha M. A. Giulianotti C. Pinilla R. A. Houghten J. L. Medina-Franco Chemoinformatic analysis of combinatorial libraries, drugs, natural products, and molecular libraries small molecule repository J. Chem. Inf. Model. 2009 49 1010 24
    • (2009) J. Chem. Inf. Model. , vol.49 , pp. 1010-24
    • Singh, N.1    Guha, R.2    Giulianotti, M.A.3    Pinilla, C.4    Houghten, R.A.5    Medina-Franco, J.L.6
  • 103
    • 0030278229 scopus 로고    scopus 로고
    • Locating biologically active compounds in medium-sized heterogeneous datasets by topological autocorrelation vectors: Dopamine and benzodiazepine agonists
    • H. Bauknecht A. Zell H. Bayer P. Levi M. Wagener J. Sadowski J. Gasteiger Locating biologically active compounds in medium-sized heterogeneous datasets by topological autocorrelation vectors: Dopamine and benzodiazepine agonists J. Chem. Inform. Comp. Sci. 1996 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
  • 104
    • 38049165680 scopus 로고    scopus 로고
    • Processing and classification of chemical data inspired by insect olfaction
    • M. Schmuker G. Schneider Processing and classification of chemical data inspired by insect olfaction Proc. Natl. Acad. Sci. U. S. A. 2007 104 20285 9
    • (2007) Proc. Natl. Acad. Sci. U. S. A. , vol.104 , pp. 20285-9
    • Schmuker, M.1    Schneider, G.2
  • 106
    • 70349928899 scopus 로고    scopus 로고
    • Icon of chemistry: The periodic system of chemical elements in the new century
    • S. G. Wang W. H. Schwarz Icon of chemistry: the periodic system of chemical elements in the new century Angew. Chem., Int. Ed. Engl. 2009 48 3404 3415
    • (2009) Angew. Chem., Int. Ed. Engl. , vol.48 , pp. 3404-3415
    • Wang, S.G.1    Schwarz, W.H.2
  • 110
    • 73449097831 scopus 로고    scopus 로고
    • Classification of Organic Molecules by Molecular Quantum Numbers
    • K. T. Nguyen L. C. Blum R. van Deursen J. L. Reymond Classification of Organic Molecules by Molecular Quantum Numbers ChemMedChem 2009 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
  • 112
    • 54849416977 scopus 로고    scopus 로고
    • Discovery of NMDA glycine site inhibitors from the chemical universe database GDB
    • K. T. Nguyen S. Syed S. Urwyler S. Bertrand J. L. Reymond Discovery of NMDA glycine site inhibitors from the chemical universe database GDB ChemMedChem 2008 3 1520 4
    • (2008) ChemMedChem , vol.3 , pp. 1520-4
    • Nguyen, K.T.1    Syed, S.2    Urwyler, S.3    Bertrand, S.4    Reymond, J.L.5
  • 113
    • 0000490166 scopus 로고
    • From Atoms and Bonds to 3-Dimensional Atomic Coordinates - Automatic Model Builders
    • J. Sadowski J. Gasteiger From Atoms and Bonds to 3-Dimensional Atomic Coordinates - Automatic Model Builders Chem. Rev. 1993 93 2567 2581
    • (1993) Chem. Rev. , vol.93 , pp. 2567-2581
    • Sadowski, J.1    Gasteiger, J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.