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Volumn , Issue , 2013, Pages

Ligand Efficiency Indices for Drug Discovery

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EID: 85013794803     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1016/C2012-0-02270-3     Document Type: Book
Times cited : (21)

References (141)
  • 2
    • 13844312649 scopus 로고    scopus 로고
    • ZINC-a free database of commercially available compounds for virtual screening
    • Irwin J.J., Shoichet B.K. ZINC-a free database of commercially available compounds for virtual screening. Journal of chemical information and modeling 2005, 45(1):177-182.
    • (2005) Journal of chemical information and modeling , vol.45 , Issue.1 , pp. 177-182
    • Irwin, J.J.1    Shoichet, B.K.2
  • 3
    • 0033957834 scopus 로고    scopus 로고
    • The SWISS-PROT protein sequence database and its supplement TrEMBL in 2000
    • Bairoch A., Apweiler R. The SWISS-PROT protein sequence database and its supplement TrEMBL in 2000. Nucleic acids research 2000, 28(1):45-48.
    • (2000) Nucleic acids research , vol.28 , Issue.1 , pp. 45-48
    • Bairoch, A.1    Apweiler, R.2
  • 5
    • 74049098222 scopus 로고    scopus 로고
    • Quantitative assessment of the expanding complementarity between public and commercial databases of bioactive compounds
    • Southan C., Varkonyi P., Muresan S. Quantitative assessment of the expanding complementarity between public and commercial databases of bioactive compounds. Journal of cheminformatics 2009, 1(1):10.
    • (2009) Journal of cheminformatics , vol.1 , Issue.1 , pp. 10
    • Southan, C.1    Varkonyi, P.2    Muresan, S.3
  • 8
    • 84860266636 scopus 로고    scopus 로고
    • Notes of a protein crystallographer: on the high-resolution structure of the PDB growth rate
    • Abad-Zapatero C. Notes of a protein crystallographer: on the high-resolution structure of the PDB growth rate. Acta crystallographica Section D, Biological crystallography 2012, 68(Pt 5):613-617.
    • (2012) Acta crystallographica Section D, Biological crystallography , vol.68 , Issue.PT 5 , pp. 613-617
    • Abad-Zapatero, C.1
  • 11
    • 2542530042 scopus 로고    scopus 로고
    • The PDBbind database: collection of binding affinities for protein-ligand complexes with known three-dimensional structures
    • Wang R., Fang X., Lu Y., Wang S. The PDBbind database: collection of binding affinities for protein-ligand complexes with known three-dimensional structures. Journal of medicinal chemistry 2004, 47(12):2977-2980.
    • (2004) Journal of medicinal chemistry , vol.47 , Issue.12 , pp. 2977-2980
    • Wang, R.1    Fang, X.2    Lu, Y.3    Wang, S.4
  • 17
    • 0031024171 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubiliy and permeability in drug discovery and development settings
    • Lipinski C.A., Lombardo F., Dominy B.W., Feeney P.J. Experimental and computational approaches to estimate solubiliy and permeability in drug discovery and development settings. Advances drug delivery reviews 1997, 23:3-25.
    • (1997) Advances drug delivery reviews , vol.23 , pp. 3-25
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 18
    • 1942453243 scopus 로고    scopus 로고
    • Ligand efficiency: a useful metric for lead selection
    • Hopkins A.L., Groom C.R., Alex A. Ligand efficiency: a useful metric for lead selection. Drug discovery today 2004, 9(May):430-431.
    • (2004) Drug discovery today , vol.9 , Issue.MAY , pp. 430-431
    • Hopkins, A.L.1    Groom, C.R.2    Alex, A.3
  • 21
    • 14244271762 scopus 로고    scopus 로고
    • The binding database: overview and user's guide
    • Chen X., Lin Y., Gilson M.K. The binding database: overview and user's guide. Biopolymers 2001, 61(2):127-141.
    • (2001) Biopolymers , vol.61 , Issue.2 , pp. 127-141
    • Chen, X.1    Lin, Y.2    Gilson, M.K.3
  • 22
    • 0036169718 scopus 로고    scopus 로고
    • The binding database: data management and interface design
    • Chen X., Lin Y., Liu M., Gilson M.K. The binding database: data management and interface design. Bioinformatics 2002, 18(1):130-139.
    • (2002) Bioinformatics , vol.18 , Issue.1 , pp. 130-139
    • Chen, X.1    Lin, Y.2    Liu, M.3    Gilson, M.K.4
  • 24
    • 78649633211 scopus 로고    scopus 로고
    • PubChem as a public resource for drug discovery
    • Li Q., Cheng T., Wang Y., Bryant S.H. PubChem as a public resource for drug discovery. Drug discovery today 2010, 15(23-24):1052-1057.
    • (2010) Drug discovery today , vol.15 , Issue.23-24 , pp. 1052-1057
    • Li, Q.1    Cheng, T.2    Wang, Y.3    Bryant, S.H.4
  • 25
    • 84866682694 scopus 로고    scopus 로고
    • Public domain databases for medicinal chemistry
    • Nicola G., Liu T., Gilson M.K. Public domain databases for medicinal chemistry. Journal of medicinal chemistry 2012, 55(16):6987-7002.
    • (2012) Journal of medicinal chemistry , vol.55 , Issue.16 , pp. 6987-7002
    • Nicola, G.1    Liu, T.2    Gilson, M.K.3
  • 26
    • 36549024945 scopus 로고    scopus 로고
    • A sorcerer's apprentice and the Rule of Five: from rule of thumb to commandments and beyond
    • Abad-Zapatero C. A sorcerer's apprentice and the Rule of Five: from rule of thumb to commandments and beyond. Drug discovery today 2007, 12(23-24):995-997.
    • (2007) Drug discovery today , vol.12 , Issue.23-24 , pp. 995-997
    • Abad-Zapatero, C.1
  • 27
    • 78651287426 scopus 로고    scopus 로고
    • DrugBank 3.0: a comprehensive resource for "omics" research on drugs
    • Knox C., Law V., Jewison T., Liu P., Ly S., Frolkis A., et al. DrugBank 3.0: a comprehensive resource for "omics" research on drugs. Nucleic acids research 2011, 39(Database issue):D1035-D1041.
    • (2011) Nucleic acids research , vol.39 , Issue.DATABASE ISSUE
    • Knox, C.1    Law, V.2    Jewison, T.3    Liu, P.4    Ly, S.5    Frolkis, A.6
  • 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., Gilson M.K. BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities. Nucleic acids research 2007, 35(Database issue):D198-D201.
    • (2007) Nucleic acids research , vol.35 , Issue.DATABASE ISSUE
    • Liu, T.1    Lin, Y.2    Wen, X.3    Jorissen, R.N.4    Gilson, M.K.5
  • 29
    • 0021745755 scopus 로고
    • Functional group contributions to drug-receptor interactions
    • Andrews P.R., Craik D.J., Martin J.L. Functional group contributions to drug-receptor interactions. Journal of medicinal chemistry 1984, 27(12):1648-1657.
    • (1984) Journal of medicinal chemistry , vol.27 , Issue.12 , pp. 1648-1657
    • Andrews, P.R.1    Craik, D.J.2    Martin, J.L.3
  • 31
    • 33847794168 scopus 로고    scopus 로고
    • Highly efficient ligands for dihydrofolate reductase from Cryptosporidium hominis and Toxoplasma gondii inspired by structural analysis
    • Pelphrey P.M., Popov V.M., Joska T.M., Beierlein J.M., Bolstad E.S., Fillingham Y.A., et al. Highly efficient ligands for dihydrofolate reductase from Cryptosporidium hominis and Toxoplasma gondii inspired by structural analysis. Journal of medicinal chemistry 2007, 50(5):940-950.
    • (2007) Journal of medicinal chemistry , vol.50 , Issue.5 , pp. 940-950
    • Pelphrey, P.M.1    Popov, V.M.2    Joska, T.M.3    Beierlein, J.M.4    Bolstad, E.S.5    Fillingham, Y.A.6
  • 33
    • 84882171626 scopus 로고    scopus 로고
    • Ligand efficiency poll results. 2011. Available from: <>.
    • Ligand efficiency poll results. 2011. Available from: <>. http://practicalfragments.blogspot.com/2011/08/ligand-efficiency-metrics-poll-results.html.
  • 34
    • 52049123291 scopus 로고    scopus 로고
    • Do enthalpy and entropy distinguish first in class from best in class?
    • Freire E. Do enthalpy and entropy distinguish first in class from best in class?. Drug discovery today 2008, 13(19-20):869-874.
    • (2008) Drug discovery today , vol.13 , Issue.19-20 , pp. 869-874
    • Freire, E.1
  • 35
    • 70349731747 scopus 로고    scopus 로고
    • A thermodynamic approach to the affinity optimization of drug candidates
    • Freire E. A thermodynamic approach to the affinity optimization of drug candidates. Chemical biology and drug design 2009, 74(5):468-472.
    • (2009) Chemical biology and drug design , vol.74 , Issue.5 , pp. 468-472
    • Freire, E.1
  • 38
    • 72449144245 scopus 로고    scopus 로고
    • Drug efficiency indices for improvement of molecular docking scoring functions
    • Garcia-Sosa A.T., Hetenyi C., Maran U. Drug efficiency indices for improvement of molecular docking scoring functions. Journal of computational chemistry 2009, 31(1):174-184.
    • (2009) Journal of computational chemistry , vol.31 , Issue.1 , pp. 174-184
    • Garcia-Sosa, A.T.1    Hetenyi, C.2    Maran, U.3
  • 39
    • 54449102045 scopus 로고    scopus 로고
    • Group efficiency: a guideline for hits-to-leads chemistry
    • Verdonk M.L., Rees D.C. Group efficiency: a guideline for hits-to-leads chemistry. ChemMedChem 2008, 3(8):1179-1180.
    • (2008) ChemMedChem , vol.3 , Issue.8 , pp. 1179-1180
    • Verdonk, M.L.1    Rees, D.C.2
  • 40
    • 17044403086 scopus 로고    scopus 로고
    • Ligand efficiency indices as guideposts for drug discovery
    • Abad-Zapatero C., Metz J.M. Ligand efficiency indices as guideposts for drug discovery. Drug discovery today 2005, 10(7):464-469.
    • (2005) Drug discovery today , vol.10 , Issue.7 , pp. 464-469
    • Abad-Zapatero, C.1    Metz, J.M.2
  • 41
    • 34447548576 scopus 로고    scopus 로고
    • Ligand efficiency indices for effective drug discovery
    • Abad-Zapatero C. Ligand efficiency indices for effective drug discovery. Expert opinion in drug discovery 2007, 2(4):469-488.
    • (2007) Expert opinion in drug discovery , vol.2 , Issue.4 , pp. 469-488
    • Abad-Zapatero, C.1
  • 42
    • 77957682613 scopus 로고    scopus 로고
    • Ligand efficiency indices for an effective mapping of chemico-biological space: the concept of an atlas-like representation
    • Abad-Zapatero C., Perisic O., Wass J., Bento P.A., Overington J., Al-Asikani B., et al. Ligand efficiency indices for an effective mapping of chemico-biological space: the concept of an atlas-like representation. Drug discovery today 2010, 15(19-20):804-811.
    • (2010) Drug discovery today , vol.15 , Issue.19-20 , pp. 804-811
    • Abad-Zapatero, C.1    Perisic, O.2    Wass, J.3    Bento, P.A.4    Overington, J.5    Al-Asikani, B.6
  • 43
    • 41849136167 scopus 로고    scopus 로고
    • Scaffold oriented synthesis. Part 2: Design, synthesis and biological evaluation of pyrimido-diazepines as receptor tyrosine kinase inhibitors
    • Gracias V., Ji Z., Akritopoulou-Zanze I., Abad-Zapatero C., Huth J.R., Song D., et al. Scaffold oriented synthesis. Part 2: Design, synthesis and biological evaluation of pyrimido-diazepines as receptor tyrosine kinase inhibitors. Bioorganic and medicinal chemistry letters 2008, 18(8):2691-2695.
    • (2008) Bioorganic and medicinal chemistry letters , vol.18 , Issue.8 , pp. 2691-2695
    • Gracias, V.1    Ji, Z.2    Akritopoulou-Zanze, I.3    Abad-Zapatero, C.4    Huth, J.R.5    Song, D.6
  • 44
    • 66349124660 scopus 로고    scopus 로고
    • Discovery and structure-guided drug design of inhibitors of 11beta-hydroxysteroid-dehydrogenase type I based on a spiro-carboxamide scaffold
    • Lepifre F., Christmann-Franck S., Roche D., Leriche C., Carniato D., Charon C., et al. Discovery and structure-guided drug design of inhibitors of 11beta-hydroxysteroid-dehydrogenase type I based on a spiro-carboxamide scaffold. Bioorganic and medicinal chemistry letters 2009, 19(13):3682-3685.
    • (2009) Bioorganic and medicinal chemistry letters , vol.19 , Issue.13 , pp. 3682-3685
    • Lepifre, F.1    Christmann-Franck, S.2    Roche, D.3    Leriche, C.4    Carniato, D.5    Charon, C.6
  • 45
    • 65349167925 scopus 로고    scopus 로고
    • Discovery and structure-activity relationships of pentanedioic acid diamides as potent inhibitors of 11beta-hydroxysteroid dehydrogenase type I
    • Roche D., Carniato D., Leriche C., Lepifre F., Christmann-Franck S., Graedler U., et al. Discovery and structure-activity relationships of pentanedioic acid diamides as potent inhibitors of 11beta-hydroxysteroid dehydrogenase type I. Bioorganic and medicinal chemistry letters 2009, 19(10):2674-2678.
    • (2009) Bioorganic and medicinal chemistry letters , vol.19 , Issue.10 , pp. 2674-2678
    • Roche, D.1    Carniato, D.2    Leriche, C.3    Lepifre, F.4    Christmann-Franck, S.5    Graedler, U.6
  • 46
    • 33845364148 scopus 로고    scopus 로고
    • Fragment-based drug design: how big is too big?
    • Hajduk P.J. Fragment-based drug design: how big is too big?. Journal of medical chemistry 2006, 49:6972-6976.
    • (2006) Journal of medical chemistry , vol.49 , pp. 6972-6976
    • Hajduk, P.J.1
  • 47
    • 79851483555 scopus 로고    scopus 로고
    • A practical use of ligand efficiency indices out of the fragment-based approach: ligand efficiency-guided lead identification of soluble epoxide hydrolase inhibitors
    • Tanaka D., Tsuda Y., Shiyama T., Nishimura T., Chiyo N., Tominaga Y., et al. A practical use of ligand efficiency indices out of the fragment-based approach: ligand efficiency-guided lead identification of soluble epoxide hydrolase inhibitors. Journal of medicinal chemistry 2011, 54(3):851-857.
    • (2011) Journal of medicinal chemistry , vol.54 , Issue.3 , pp. 851-857
    • Tanaka, D.1    Tsuda, Y.2    Shiyama, T.3    Nishimura, T.4    Chiyo, N.5    Tominaga, Y.6
  • 48
    • 77957682613 scopus 로고    scopus 로고
    • Ligand efficiency indices for an effective mapping of chemico-biological space: the concept of an atlas-like representation
    • Abad-Zapatero C., Perisic O., Wass J., Bento A.P., Overington J., Al-Lazikani B., et al. Ligand efficiency indices for an effective mapping of chemico-biological space: the concept of an atlas-like representation. Drug discovery today 2010, 15(19-20):804-811.
    • (2010) Drug discovery today , vol.15 , Issue.19-20 , pp. 804-811
    • Abad-Zapatero, C.1    Perisic, O.2    Wass, J.3    Bento, A.P.4    Overington, J.5    Al-Lazikani, B.6
  • 49
    • 79958851565 scopus 로고    scopus 로고
    • Ligand efficiency indices (LEIs): more than a simple efficiency yardstick
    • Abad-Zapatero C., Blasi D. Ligand efficiency indices (LEIs): more than a simple efficiency yardstick. Molecular informatics 2011, 30(2-3):122-132.
    • (2011) Molecular informatics , vol.30 , Issue.2-3 , pp. 122-132
    • Abad-Zapatero, C.1    Blasi, D.2
  • 50
    • 0034461768 scopus 로고    scopus 로고
    • Drug-like properties and the causes of poor solubility and poor permeability
    • Lipinski C.A. Drug-like properties and the causes of poor solubility and poor permeability. Journal of pharmacological and toxicological methods 2000, 44(1):235-249.
    • (2000) Journal of pharmacological and toxicological methods , vol.44 , Issue.1 , pp. 235-249
    • Lipinski, C.A.1
  • 51
    • 43049088827 scopus 로고    scopus 로고
    • Ligand binding efficiency: trends, physical basis, and implications
    • Reynolds C.H., Tounge B.A., Bembenek S.D. Ligand binding efficiency: trends, physical basis, and implications. Journal of medicinal chemistry 2008, 51(8):2432-2438.
    • (2008) Journal of medicinal chemistry , vol.51 , Issue.8 , pp. 2432-2438
    • Reynolds, C.H.1    Tounge, B.A.2    Bembenek, S.D.3
  • 53
    • 61649122550 scopus 로고    scopus 로고
    • Two "Golden Ratio" indices in fragment-based drug discovery
    • Orita M., Ohno K., Niimi T. Two "Golden Ratio" indices in fragment-based drug discovery. Drug discovery today 2009, 14(5-6):321-328.
    • (2009) Drug discovery today , vol.14 , Issue.5-6 , pp. 321-328
    • Orita, M.1    Ohno, K.2    Niimi, T.3
  • 54
    • 35748934487 scopus 로고    scopus 로고
    • The influence of drug-like concepts on decision-making in medicinal chemistry
    • Leeson P.D., Springthorpe B. The influence of drug-like concepts on decision-making in medicinal chemistry. Nature reviews drug discovery 2007, 6(11):881-890.
    • (2007) Nature reviews drug discovery , vol.6 , Issue.11 , pp. 881-890
    • Leeson, P.D.1    Springthorpe, B.2
  • 56
    • 61649109015 scopus 로고    scopus 로고
    • The influence of lead discovery strategies on the properties of drug candidates
    • Keseru G.M., Makara G.M. The influence of lead discovery strategies on the properties of drug candidates. Nature reviews Drug discovery 2009, 8(3):203-212.
    • (2009) Nature reviews Drug discovery , vol.8 , Issue.3 , pp. 203-212
    • Keseru, G.M.1    Makara, G.M.2
  • 57
    • 74149083849 scopus 로고    scopus 로고
    • Adding calorimetric data to decision making in lead discovery: a hot tip
    • Ladbury J.E., Klebe G., Freire E. Adding calorimetric data to decision making in lead discovery: a hot tip. Nature reviews drug discovery 2010, 9(1):23-27.
    • (2010) Nature reviews drug discovery , vol.9 , Issue.1 , pp. 23-27
    • Ladbury, J.E.1    Klebe, G.2    Freire, E.3
  • 58
    • 77953675980 scopus 로고    scopus 로고
    • Moving beyond rules: the development of a central nervous system multiparameter optimization (CNS MPO) approach to enable alignment of druglike properties
    • Wager T.T., Hou X., Verhoest P.R., Villalobos A. Moving beyond rules: the development of a central nervous system multiparameter optimization (CNS MPO) approach to enable alignment of druglike properties. ACS chemical neuroscience 2010, 1(6):435-449.
    • (2010) ACS chemical neuroscience , vol.1 , Issue.6 , pp. 435-449
    • Wager, T.T.1    Hou, X.2    Verhoest, P.R.3    Villalobos, A.4
  • 59
    • 77953693716 scopus 로고    scopus 로고
    • Drug efficiency: a new concept to guide lead optimization programs towards the selection of better clinical candidates
    • Braggio S., Montanari D., Rossi T., Ratti E. Drug efficiency: a new concept to guide lead optimization programs towards the selection of better clinical candidates. Expert opinion on drug discovery 2010, 5(7):609-618.
    • (2010) Expert opinion on drug discovery , vol.5 , Issue.7 , pp. 609-618
    • Braggio, S.1    Montanari, D.2    Rossi, T.3    Ratti, E.4
  • 61
    • 84860359784 scopus 로고    scopus 로고
    • Finding the sweet spot: the role of nature and nurture in medicinal chemistry
    • Hann M.M., Keseru G.M. Finding the sweet spot: the role of nature and nurture in medicinal chemistry. Nature reviews drug discovery 2012, 11(5):355-365.
    • (2012) Nature reviews drug discovery , vol.11 , Issue.5 , pp. 355-365
    • Hann, M.M.1    Keseru, G.M.2
  • 62
    • 11144320699 scopus 로고    scopus 로고
    • Navigating chemical space for biology and medicine
    • Lipinski C., Hopkins A. Navigating chemical space for biology and medicine. Nature 2004, 432:855-861.
    • (2004) Nature , vol.432 , pp. 855-861
    • Lipinski, C.1    Hopkins, A.2
  • 63
    • 0042202919 scopus 로고    scopus 로고
    • Chemography: the art of navigating in chemical space
    • Oprea T.I., Gottfries J. Chemography: the art of navigating in chemical space. Journal of combinatorial chemistry 2001, 3(2):157-166.
    • (2001) Journal of combinatorial chemistry , vol.3 , Issue.2 , pp. 157-166
    • Oprea, T.I.1    Gottfries, J.2
  • 64
    • 84861496589 scopus 로고    scopus 로고
    • Modeling of activity landscapes for drug discovery
    • Bajorath J. Modeling of activity landscapes for drug discovery. Expert opinion on drug discovery 2012, 7(6):463-473.
    • (2012) Expert opinion on drug discovery , vol.7 , Issue.6 , pp. 463-473
    • Bajorath, J.1
  • 66
    • 77955705492 scopus 로고    scopus 로고
    • Bioactivity-guided navigation of chemical space
    • Bon R.S., Waldmann H. Bioactivity-guided navigation of chemical space. Accounts of chemical research 2010, 43(8):1103-1114.
    • (2010) Accounts of chemical research , vol.43 , Issue.8 , pp. 1103-1114
    • Bon, R.S.1    Waldmann, H.2
  • 68
    • 33845364148 scopus 로고    scopus 로고
    • Fragment-based drug design: how big is too big?
    • Hajduk P.J. Fragment-based drug design: how big is too big?. Journal of medicinal chemistry 2006, 49(24):6972-6976.
    • (2006) Journal of medicinal chemistry , vol.49 , Issue.24 , pp. 6972-6976
    • Hajduk, P.J.1
  • 69
    • 34447548576 scopus 로고    scopus 로고
    • Ligand Efficiency Indices for effective drug discovery
    • Abad-Zapatero C. Ligand Efficiency Indices for effective drug discovery. Expert opinion in drug discovery 2007, 2(4):469-488.
    • (2007) Expert opinion in drug discovery , vol.2 , Issue.4 , pp. 469-488
    • Abad-Zapatero, C.1
  • 70
    • 77957682613 scopus 로고    scopus 로고
    • Ligand efficiency indices for an effective mapping of chemico-biological space: the concept of an atlas-like representation
    • Abad-Zapatero C., Perisic O., Wass J., Bento A.P., Overington J., Al-Lazikani B., et al. Ligand efficiency indices for an effective mapping of chemico-biological space: the concept of an atlas-like representation. Drug discovery today 2010, 15(19-20):804-811.
    • (2010) Drug discovery today , vol.15 , Issue.19-20 , pp. 804-811
    • Abad-Zapatero, C.1    Perisic, O.2    Wass, J.3    Bento, A.P.4    Overington, J.5    Al-Lazikani, B.6
  • 71
    • 66349124660 scopus 로고    scopus 로고
    • Discovery and structure-guided drug design of inhibitors of 11β-hydroxysteroid-dehydrogenase type I based on a spiro-carboxamide scaffold
    • Lepifre F., Christmann-Franck S., Roche D., Leriche C., Carniato D., Charon C., et al. Discovery and structure-guided drug design of inhibitors of 11β-hydroxysteroid-dehydrogenase type I based on a spiro-carboxamide scaffold. Bioorganic and medicinal chemistry letters 2009, 19(13):3682-3685.
    • (2009) Bioorganic and medicinal chemistry letters , vol.19 , Issue.13 , pp. 3682-3685
    • Lepifre, F.1    Christmann-Franck, S.2    Roche, D.3    Leriche, C.4    Carniato, D.5    Charon, C.6
  • 72
    • 65349167925 scopus 로고    scopus 로고
    • Discovery and structure-activity relationships of pentanedioic acid diamides as potent inhibitors of 11β-hydroxysteroid dehydrogenase type I
    • Roche D., Carniato D., Leriche C., Lepifre F., Christmann-Franck S., Graedler U., et al. Discovery and structure-activity relationships of pentanedioic acid diamides as potent inhibitors of 11β-hydroxysteroid dehydrogenase type I. Bioorganic and medicinal chemistry letters 2009, 19(10):2674-2678.
    • (2009) Bioorganic and medicinal chemistry letters , vol.19 , Issue.10 , pp. 2674-2678
    • Roche, D.1    Carniato, D.2    Leriche, C.3    Lepifre, F.4    Christmann-Franck, S.5    Graedler, U.6
  • 73
    • 0031024171 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubiliy and permeability in drug discovery and development settings
    • Lipinski C.A., Lombardo F., Dominy B.W., Feeney P.J. Experimental and computational approaches to estimate solubiliy and permeability in drug discovery and development settings. Advanced drug delivery reviews 1997, 23:3-25.
    • (1997) Advanced drug delivery reviews , vol.23 , pp. 3-25
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 74
    • 0034609833 scopus 로고    scopus 로고
    • Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties
    • Ertl P., Rohde B., Selzer P. Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties. Journal of medicinal chemistry 2000, 43(20):3714-3717.
    • (2000) Journal of medicinal chemistry , vol.43 , Issue.20 , pp. 3714-3717
    • Ertl, P.1    Rohde, B.2    Selzer, P.3
  • 78
    • 0043069489 scopus 로고    scopus 로고
    • Drug research: myths, hype and reality
    • Kubinyi H. Drug research: myths, hype and reality. Nature reviews drug discovery 2003, 2(8):665-668.
    • (2003) Nature reviews drug discovery , vol.2 , Issue.8 , pp. 665-668
    • Kubinyi, H.1
  • 79
  • 80
    • 36549024945 scopus 로고    scopus 로고
    • A Sorcerer's apprentice and the Rule of Five: from rule of thumb to commandments and beyond
    • Abad-Zapatero C. A Sorcerer's apprentice and the Rule of Five: from rule of thumb to commandments and beyond. Drug discovery today 2007, 12(23/24):995-997.
    • (2007) Drug discovery today , vol.12 , Issue.23-24 , pp. 995-997
    • Abad-Zapatero, C.1
  • 83
    • 79958851565 scopus 로고    scopus 로고
    • Ligand efficiency indices (LEIs): more than a simple efficiency yardstick
    • Abad-Zapatero C., Blasi D. Ligand efficiency indices (LEIs): more than a simple efficiency yardstick. Molecular informatics 2011, 30(2-3):122-132.
    • (2011) Molecular informatics , vol.30 , Issue.2-3 , pp. 122-132
    • Abad-Zapatero, C.1    Blasi, D.2
  • 84
    • 84863825873 scopus 로고    scopus 로고
    • Charting, navigating, and populating natural product chemical space for drug discovery
    • Lachance H., Wetzel S., Kumar K., Waldman H. Charting, navigating, and populating natural product chemical space for drug discovery. Journal of medicinal chemistry 2012, 55(13):5989-6001.
    • (2012) Journal of medicinal chemistry , vol.55 , Issue.13 , pp. 5989-6001
    • Lachance, H.1    Wetzel, S.2    Kumar, K.3    Waldman, H.4
  • 85
    • 77955705492 scopus 로고    scopus 로고
    • Bioactivity-guided navigation of chemical space
    • Bon R.S., Waldmann H. Bioactivity-guided navigation of chemical space. Accounts of chemical research 2010, 43(8):1103-1114.
    • (2010) Accounts of chemical research , vol.43 , Issue.8 , pp. 1103-1114
    • Bon, R.S.1    Waldmann, H.2
  • 86
    • 0029836953 scopus 로고    scopus 로고
    • Discovering high-affinity ligands for proteins: SAR by NMR
    • Shuker S.B., Hajduk P.J., Meadows R.P., Fesik S.W. Discovering high-affinity ligands for proteins: SAR by NMR. Science 1996, 274(5292):1531-1534.
    • (1996) Science , vol.274 , Issue.5292 , pp. 1531-1534
    • Shuker, S.B.1    Hajduk, P.J.2    Meadows, R.P.3    Fesik, S.W.4
  • 88
    • 33847381100 scopus 로고    scopus 로고
    • A decade of fragment-based drug design: strategic advances and lessons learned
    • Hajduk P.J., Greer J. A decade of fragment-based drug design: strategic advances and lessons learned. Nature reviews drug discovery 2007, 6(3):211-219.
    • (2007) Nature reviews drug discovery , vol.6 , Issue.3 , pp. 211-219
    • Hajduk, P.J.1    Greer, J.2
  • 89
    • 1942453243 scopus 로고    scopus 로고
    • Ligand efficiency: a useful metric for lead selection
    • Hopkins A.L., Groom C.R., Alex A. Ligand efficiency: a useful metric for lead selection. Drug discovery today 2004, 9(May):430-431.
    • (2004) Drug discovery today , vol.9 , Issue.MAY , pp. 430-431
    • Hopkins, A.L.1    Groom, C.R.2    Alex, A.3
  • 90
    • 84882189262 scopus 로고    scopus 로고
    • ActiveSight. ActiveSight fragment library optimized for crystallography. Available from: <>.
    • ActiveSight. ActiveSight fragment library optimized for crystallography. 2007. Available from: <>. http://www.zenobiatherapeutics.com.
    • (2007)
  • 91
    • 1542268206 scopus 로고    scopus 로고
    • Selective optimization of side activities: another way for drug discovery
    • Wermuth C.G. Selective optimization of side activities: another way for drug discovery. Journal of medicinal chemistry 2004, 47(6):1303-1314.
    • (2004) Journal of medicinal chemistry , vol.47 , Issue.6 , pp. 1303-1314
    • Wermuth, C.G.1
  • 92
    • 40749152751 scopus 로고    scopus 로고
    • Structure-based dissection of the natural product cyclopentapeptide chitinase inhibitor argifin
    • Andersen O.A., Nathubhai A., Dixon M.J., Eggleston I.M., van Aalten D.M. Structure-based dissection of the natural product cyclopentapeptide chitinase inhibitor argifin. Chemistry and biology 2008, 15(3):295-301.
    • (2008) Chemistry and biology , vol.15 , Issue.3 , pp. 295-301
    • Andersen, O.A.1    Nathubhai, A.2    Dixon, M.J.3    Eggleston, I.M.4    van Aalten, D.M.5
  • 95
    • 77954082092 scopus 로고    scopus 로고
    • Rationalizing three-dimensional activity landscapes and the influence of molecular representations on landscape topology and the formation of activity cliffs
    • Peltason L., Iyer P., Bajorath J. Rationalizing three-dimensional activity landscapes and the influence of molecular representations on landscape topology and the formation of activity cliffs. Journal of chemical information and modeling 2010, 50(6):1021-1033.
    • (2010) Journal of chemical information and modeling , vol.50 , Issue.6 , pp. 1021-1033
    • Peltason, L.1    Iyer, P.2    Bajorath, J.3
  • 96
    • 84859179256 scopus 로고    scopus 로고
    • Exploring activity cliffs in medicinal chemistry
    • Stumpfe D., Bajorath J. Exploring activity cliffs in medicinal chemistry. Journal of medicinal chemistry 2012, 55(7):2932-2942.
    • (2012) Journal of medicinal chemistry , vol.55 , Issue.7 , pp. 2932-2942
    • Stumpfe, D.1    Bajorath, J.2
  • 97
    • 54449102045 scopus 로고    scopus 로고
    • Group efficiency: a guideline for hits-to-leads chemistry
    • Verdonk M.L., Rees D.C. Group efficiency: a guideline for hits-to-leads chemistry. ChemMedChem 2008, 3(8):1179-1180.
    • (2008) ChemMedChem , vol.3 , Issue.8 , pp. 1179-1180
    • Verdonk, M.L.1    Rees, D.C.2
  • 98
    • 77950560159 scopus 로고    scopus 로고
    • An analysis of the binding efficiencies of drugs and their leads in successful drug discovery programs.
    • Perola E. An analysis of the binding efficiencies of drugs and their leads in successful drug discovery programs. Journal of medicinal chemistry. 2010; 53(7): 2986-97.
    • (2010) Journal of medicinal chemistry , vol.53 , Issue.7 , pp. 2986-2997
    • Perola, E.1
  • 99
    • 43049088827 scopus 로고    scopus 로고
    • Ligand binding efficiency: trends, physical basis, and implications
    • Reynolds C.H., Tounge B.A., Bembenek S.D. Ligand binding efficiency: trends, physical basis, and implications. Journal of medicinal chemistry 2008, 51(8):2432-2438.
    • (2008) Journal of medicinal chemistry , vol.51 , Issue.8 , pp. 2432-2438
    • Reynolds, C.H.1    Tounge, B.A.2    Bembenek, S.D.3
  • 101
    • 72449144245 scopus 로고    scopus 로고
    • Drug efficiency indices for improvement of molecular docking scoring functions
    • Garcia-Sosa A.T., Hetenyi C., Maran U. Drug efficiency indices for improvement of molecular docking scoring functions. Journal of computational chemistry 2009, 31(1):174-184.
    • (2009) Journal of computational chemistry , vol.31 , Issue.1 , pp. 174-184
    • Garcia-Sosa, A.T.1    Hetenyi, C.2    Maran, U.3
  • 104
    • 79958818241 scopus 로고    scopus 로고
    • Time trajectories in efficiency maps as effective guides for drug discovery efforts
    • Christmann-Franck S., Cravo D., Abad-Zapatero C. Time trajectories in efficiency maps as effective guides for drug discovery efforts. Molecular informatics 2011, 30(2-3):137-144.
    • (2011) Molecular informatics , vol.30 , Issue.2-3 , pp. 137-144
    • Christmann-Franck, S.1    Cravo, D.2    Abad-Zapatero, C.3
  • 105
    • 0031048319 scopus 로고    scopus 로고
    • Influenza neuraminidase inhibitors possessing a novel hydrophobic interaction in the enzyme active site: design, synthesis, and structural analysis of carbocyclic sialic acid analogues with potent anti-influenza activity
    • Kim C.U., Lew W., Williams M.A., Liu H., Zhang L., Swaminathan S., et al. Influenza neuraminidase inhibitors possessing a novel hydrophobic interaction in the enzyme active site: design, synthesis, and structural analysis of carbocyclic sialic acid analogues with potent anti-influenza activity. Journal of the American Chemical Society 1997, 119(4):681-690.
    • (1997) Journal of the American Chemical Society , vol.119 , Issue.4 , pp. 681-690
    • Kim, C.U.1    Lew, W.2    Williams, M.A.3    Liu, H.4    Zhang, L.5    Swaminathan, S.6
  • 107
    • 79958851565 scopus 로고    scopus 로고
    • Ligand efficiency indices (LEIs): more than a simple efficiency yardstick
    • Abad-Zapatero C., Blasi D. Ligand efficiency indices (LEIs): more than a simple efficiency yardstick. Molecular informatics 2011, 30(2-3):122-132.
    • (2011) Molecular informatics , vol.30 , Issue.2-3 , pp. 122-132
    • Abad-Zapatero, C.1    Blasi, D.2
  • 108
    • 77957682613 scopus 로고    scopus 로고
    • Ligand efficiency indices for an effective mapping of chemicobiological space: the concept of an atlas-like representation
    • Abad-Zapatero C., Perisic O., Wass J., Bento P.A., Overington J., Al-Asikani B., Johnson M. Ligand efficiency indices for an effective mapping of chemicobiological space: the concept of an atlas-like representation. Drug discovery today 2010, 15(19-20):804-811.
    • (2010) Drug discovery today , vol.15 , Issue.19-20 , pp. 804-811
    • Abad-Zapatero, C.1    Perisic, O.2    Wass, J.3    Bento, P.A.4    Overington, J.5    Al-Asikani, B.6    Johnson, M.7
  • 109
    • 34447548576 scopus 로고    scopus 로고
    • Ligand efficiency indices for effective drug discovery
    • Abad-Zapatero C. Ligand efficiency indices for effective drug discovery. Expert opinion in drug discovery 2007, 2(4):469-488.
    • (2007) Expert opinion in drug discovery , vol.2 , Issue.4 , pp. 469-488
    • Abad-Zapatero, C.1
  • 110
  • 112
    • 84864264343 scopus 로고    scopus 로고
    • Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking
    • Mysinger M.M., Carchia M., Irwin J.J., Shoichet B.K. Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking. Journal of medicinal chemistry 2012, 55(14):6582-6594.
    • (2012) Journal of medicinal chemistry , vol.55 , Issue.14 , pp. 6582-6594
    • Mysinger, M.M.1    Carchia, M.2    Irwin, J.J.3    Shoichet, B.K.4
  • 114
  • 115
    • 78651287426 scopus 로고    scopus 로고
    • DrugBank 3.0: a comprehensive resource for "omics" research on drugs
    • Knox C., Law V., Jewison T., Liu P., Ly S., Frolkis A., et al. DrugBank 3.0: a comprehensive resource for "omics" research on drugs. Nucleic acids research 2011, 39(Database issue):D1035-D1041.
    • (2011) Nucleic acids research , vol.39 , Issue.DATABASE ISSUE
    • Knox, C.1    Law, V.2    Jewison, T.3    Liu, P.4    Ly, S.5    Frolkis, A.6
  • 117
    • 0025778840 scopus 로고
    • Atomic structure of acetylcholinesterase from Torpedo californica: a prototypic acetylcholine-binding protein
    • Sussman J.L., Harel M., Frolow F., Oefner C., Goldman A., Toker L., et al. Atomic structure of acetylcholinesterase from Torpedo californica: a prototypic acetylcholine-binding protein. Science 1991, 253(5022):872-879.
    • (1991) Science , vol.253 , Issue.5022 , pp. 872-879
    • Sussman, J.L.1    Harel, M.2    Frolow, F.3    Oefner, C.4    Goldman, A.5    Toker, L.6
  • 118
    • 84861096654 scopus 로고    scopus 로고
    • Crystal structure of the micro-opioid receptor bound to a morphinan antagonist
    • Manglik A., Kruse A.C., Kobilka T.S., Thian F.S., Mathiesen J.M., Sunahara R.K., et al. Crystal structure of the micro-opioid receptor bound to a morphinan antagonist. Nature 2012, 485(7398):321-326.
    • (2012) Nature , vol.485 , Issue.7398 , pp. 321-326
    • Manglik, A.1    Kruse, A.C.2    Kobilka, T.S.3    Thian, F.S.4    Mathiesen, J.M.5    Sunahara, R.K.6
  • 119
    • 84862777742 scopus 로고    scopus 로고
    • Structure of the human kappa-opioid receptor in complex with JDTic
    • Wu H., Wacker D., Mileni M., Katritch V., Han G.W., Vardy E., et al. Structure of the human kappa-opioid receptor in complex with JDTic. Nature 2012, 485(7398):327-332.
    • (2012) Nature , vol.485 , Issue.7398 , pp. 327-332
    • Wu, H.1    Wacker, D.2    Mileni, M.3    Katritch, V.4    Han, G.W.5    Vardy, E.6
  • 120
    • 84861075468 scopus 로고    scopus 로고
    • Structure of the delta-opioid receptor bound to naltrindole
    • Granier S., Manglik A., Kruse A.C., Kobilka T.S., Thian F.S., Weis W.I., et al. Structure of the delta-opioid receptor bound to naltrindole. Nature 2012, 485(7398):400-404.
    • (2012) Nature , vol.485 , Issue.7398 , pp. 400-404
    • Granier, S.1    Manglik, A.2    Kruse, A.C.3    Kobilka, T.S.4    Thian, F.S.5    Weis, W.I.6
  • 121
    • 84861019261 scopus 로고    scopus 로고
    • Structure of the nociceptin/orphanin FQ receptor in complex with a peptide mimetic
    • Thompson A.A., Liu W., Chun E., Katritch V., Wu H., Vardy E., et al. Structure of the nociceptin/orphanin FQ receptor in complex with a peptide mimetic. Nature 2012, 485(7398):395-399.
    • (2012) Nature , vol.485 , Issue.7398 , pp. 395-399
    • Thompson, A.A.1    Liu, W.2    Chun, E.3    Katritch, V.4    Wu, H.5    Vardy, E.6
  • 122
    • 24644435393 scopus 로고    scopus 로고
    • Bremazocine: a kappa-opioid agonist with potent analgesic and other pharmacologic properties
    • Dortch-Carnes J., Potter D.E. Bremazocine: a kappa-opioid agonist with potent analgesic and other pharmacologic properties. CNS drug reviews 2005, 11(2):195-212.
    • (2005) CNS drug reviews , vol.11 , Issue.2 , pp. 195-212
    • Dortch-Carnes, J.1    Potter, D.E.2
  • 126
    • 79851483555 scopus 로고    scopus 로고
    • A practical use of ligand efficiency indices out of the fragment-based approach: ligand efficiency-guided lead identification of soluble epoxide hydrolase inhibitors
    • Tanaka D., Tsuda Y., Shiyama T., Nishimura T., Chiyo N., Tominaga Y., et al. A practical use of ligand efficiency indices out of the fragment-based approach: ligand efficiency-guided lead identification of soluble epoxide hydrolase inhibitors. Journal of medicinal chemistry 2011.
    • (2011) Journal of medicinal chemistry
    • Tanaka, D.1    Tsuda, Y.2    Shiyama, T.3    Nishimura, T.4    Chiyo, N.5    Tominaga, Y.6
  • 127
    • 79958844315 scopus 로고    scopus 로고
    • Retrospective mapping of SAR data for TTR protein in chemicobiological space using ligand efficiency indices as a guide to drug discovery strategies
    • Blasi D., Arsequel G., Valencia G., Nieto J., Planas A., Pinto M., et al. Retrospective mapping of SAR data for TTR protein in chemicobiological space using ligand efficiency indices as a guide to drug discovery strategies. Molecular informatics 2011, 30(2-3):161-167.
    • (2011) Molecular informatics , vol.30 , Issue.2-3 , pp. 161-167
    • Blasi, D.1    Arsequel, G.2    Valencia, G.3    Nieto, J.4    Planas, A.5    Pinto, M.6
  • 128
    • 59249100931 scopus 로고    scopus 로고
    • Iodine atoms: a new molecular feature for the design of potent transthyretin fibrillogenesis inhibitors
    • Mairal T., Nieto J., Pinto M., Almeida M.R., Gales L., Ballesteros A., et al. Iodine atoms: a new molecular feature for the design of potent transthyretin fibrillogenesis inhibitors. PloS one 2009, 4(1):e4124.
    • (2009) PloS one , vol.4 , Issue.1
    • Mairal, T.1    Nieto, J.2    Pinto, M.3    Almeida, M.R.4    Gales, L.5    Ballesteros, A.6
  • 130
    • 13844320566 scopus 로고    scopus 로고
    • LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters
    • Wolber G., Langer T. LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters. Journal of chemical information and modeling 2005, 45(1):160-169.
    • (2005) Journal of chemical information and modeling , vol.45 , Issue.1 , pp. 160-169
    • Wolber, G.1    Langer, T.2
  • 131
    • 84882062914 scopus 로고    scopus 로고
    • MOE. Chemical Computing Group Inc., Montreal. Available from: <>.
    • MOE. Chemical Computing Group Inc., Montreal. Available from: <>. http://www.chemcomp.com.
  • 133
  • 134
    • 0004293639 scopus 로고
    • Walker Publishing Company, Inc., New York
    • Sobel D. Longitude 1995, Walker Publishing Company, Inc., New York.
    • (1995) Longitude
    • Sobel, D.1
  • 135
    • 0002238009 scopus 로고
    • Vintage Books. A Division of Random House, New York
    • Wilford J.N. The Mapmakers 1982, Vintage Books. A Division of Random House, New York.
    • (1982) The Mapmakers
    • Wilford, J.N.1
  • 138
    • 84857453737 scopus 로고    scopus 로고
    • A very short history of structure-based design: how did we get here and where do we need to go?
    • Blaney J. A very short history of structure-based design: how did we get here and where do we need to go?. Journal of computer-aided molecular design 2012, 26(1):13-14.
    • (2012) Journal of computer-aided molecular design , vol.26 , Issue.1 , pp. 13-14
    • Blaney, J.1
  • 139
    • 33847381100 scopus 로고    scopus 로고
    • A decade of fragment-based drug design: strategic advances and lessons learned
    • Hajduk P.J., Greer J. A decade of fragment-based drug design: strategic advances and lessons learned. Nature reviews drug discovery 2007, 6(3):211-219.
    • (2007) Nature reviews drug discovery , vol.6 , Issue.3 , pp. 211-219
    • Hajduk, P.J.1    Greer, J.2
  • 141
    • 1942453243 scopus 로고    scopus 로고
    • Ligand efficiency: a useful metric for lead selection
    • Hopkins A.L., Groom C.R., Alex A. Ligand efficiency: a useful metric for lead selection. Drug discovery today 2004, 9(May):430-431.
    • (2004) Drug discovery today , vol.9 , Issue.MAY , pp. 430-431
    • Hopkins, A.L.1    Groom, C.R.2    Alex, A.3


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