메뉴 건너뛰기




Volumn 175, Issue , 2017, Pages 47-66

The impact of in silico screening in the discovery of novel and safer drug candidates

Author keywords

Hit; Pharmacokinetics; Profile; Safety; Screening; Target

Indexed keywords

LIGAND; NEW DRUG; PROTEIN;

EID: 85013656808     PISSN: 01637258     EISSN: 1879016X     Source Type: Journal    
DOI: 10.1016/j.pharmthera.2017.02.034     Document Type: Review
Times cited : (86)

References (197)
  • 1
    • 84947025823 scopus 로고    scopus 로고
    • Contribution of structure-based drug design tothe discovery of marketed drugs
    • D.J. Livingstone A.M. Davis RSC Publishing
    • Alex, A.A., Millan, D.S., Contribution of structure-based drug design tothe discovery of marketed drugs. Livingstone, D.J., Davis, A.M., (eds.) Drug design strategies: Quantitative approaches, 2012, RSC Publishing, 108–150.
    • (2012) Drug design strategies: Quantitative approaches , pp. 108-150
    • Alex, A.A.1    Millan, D.S.2
  • 2
  • 3
    • 34047182529 scopus 로고    scopus 로고
    • PharmGKB: A logical home for knowledge relating genotype to drug response phenotype
    • Altman, R.B., PharmGKB: A logical home for knowledge relating genotype to drug response phenotype. Nature Genetics, 39, 2007, 426-426.
    • (2007) Nature Genetics , vol.39 , pp. 426-426
    • Altman, R.B.1
  • 4
    • 84962339121 scopus 로고    scopus 로고
    • Three-dimensional similarity in molecular docking: Prioritizing ligand poses on the basis of experimental binding modes
    • Anighoro, A., Bajorath, J., Three-dimensional similarity in molecular docking: Prioritizing ligand poses on the basis of experimental binding modes. Journal of Chemical Information and Modeling, 2016.
    • (2016) Journal of Chemical Information and Modeling
    • Anighoro, A.1    Bajorath, J.2
  • 6
    • 84908530414 scopus 로고    scopus 로고
    • Chemistry: Chemical con artists foil drug discovery
    • Baell, J., Walters, M.A., Chemistry: Chemical con artists foil drug discovery. Nature 513 (2014), 481–483.
    • (2014) Nature , vol.513 , pp. 481-483
    • Baell, J.1    Walters, M.A.2
  • 7
    • 60149096311 scopus 로고    scopus 로고
    • Properties and identification of human protein drug targets
    • Bakheet, T.M., Doig, A.J., Properties and identification of human protein drug targets. Bioinformatics 25 (2009), 451–457.
    • (2009) Bioinformatics , vol.25 , pp. 451-457
    • Bakheet, T.M.1    Doig, A.J.2
  • 8
    • 84897010735 scopus 로고    scopus 로고
    • Does a more precise chemical description of protein-ligand complexes lead to more accurate prediction of binding affinity?
    • Ballester, P.J., Schreyer, A., Blundell, T.L., Does a more precise chemical description of protein-ligand complexes lead to more accurate prediction of binding affinity?. Journal of Chemical Information and Modeling 54 (2014), 944–955.
    • (2014) Journal of Chemical Information and Modeling , vol.54 , pp. 944-955
    • Ballester, P.J.1    Schreyer, A.2    Blundell, T.L.3
  • 13
    • 0027027467 scopus 로고
    • LUDI: Rule-based automatic design of new substituents for enzyme inhibitor leads
    • Bohm, H.J., LUDI: Rule-based automatic design of new substituents for enzyme inhibitor leads. Journal of Computer-Aided Molecular Design 6 (1992), 593–606.
    • (1992) Journal of Computer-Aided Molecular Design , vol.6 , pp. 593-606
    • Bohm, H.J.1
  • 16
    • 47249146126 scopus 로고    scopus 로고
    • Drug target identification using side-effect similarity
    • Campillos, M., Kuhn, M., Gavin, A.C., Jensen, L.J., Bork, P., Drug target identification using side-effect similarity. Science 321 (2008), 263–266.
    • (2008) Science , vol.321 , pp. 263-266
    • Campillos, M.1    Kuhn, M.2    Gavin, A.C.3    Jensen, L.J.4    Bork, P.5
  • 17
    • 77649123355 scopus 로고    scopus 로고
    • Estrogen receptor alpha as a key target of red wine polyphenols action on the endothelium
    • Chalopin, M., Tesse, A., Martinez, M.C., Rognan, D., Arnal, J.F., Andriantsitohaina, R., Estrogen receptor alpha as a key target of red wine polyphenols action on the endothelium. PloS One, 5, 2010, e8554.
    • (2010) PloS One , vol.5 , pp. e8554
    • Chalopin, M.1    Tesse, A.2    Martinez, M.C.3    Rognan, D.4    Arnal, J.F.5    Andriantsitohaina, R.6
  • 18
    • 0032558981 scopus 로고    scopus 로고
    • Structure-based design of potent inhibitors of scytalone dehydratase: Displacement of a water molecule from the active site
    • Chen, J.M., Xu, S.L., Wawrzak, Z., Basarab, G.S., Jordan, D.B., Structure-based design of potent inhibitors of scytalone dehydratase: Displacement of a water molecule from the active site. Biochemistry 37 (1998), 17735–17744.
    • (1998) Biochemistry , vol.37 , pp. 17735-17744
    • Chen, J.M.1    Xu, S.L.2    Wawrzak, Z.3    Basarab, G.S.4    Jordan, D.B.5
  • 23
    • 0025790338 scopus 로고
    • Antiviral properties of Ro 31-8959, an inhibitor of human immunodeficiency virus (HIV) proteinase
    • Craig, J.C., Duncan, I.B., Hockley, D., Grief, C., Roberts, N.A., Mills, J.S., Antiviral properties of Ro 31-8959, an inhibitor of human immunodeficiency virus (HIV) proteinase. Antiviral Research 16 (1991), 295–305.
    • (1991) Antiviral Research , vol.16 , pp. 295-305
    • Craig, J.C.1    Duncan, I.B.2    Hockley, D.3    Grief, C.4    Roberts, N.A.5    Mills, J.S.6
  • 24
    • 0017584729 scopus 로고
    • Design of potent competitive inhibitors of angiotensin-converting enzyme. Carboxyalkanoyl and mercaptoalkanoyl amino acids
    • Cushman, D.W., Cheung, H.S., Sabo, E.F., Ondetti, M.A., Design of potent competitive inhibitors of angiotensin-converting enzyme. Carboxyalkanoyl and mercaptoalkanoyl amino acids. Biochemistry 16 (1977), 5484–5491.
    • (1977) Biochemistry , vol.16 , pp. 5484-5491
    • Cushman, D.W.1    Cheung, H.S.2    Sabo, E.F.3    Ondetti, M.A.4
  • 25
    • 73549115378 scopus 로고    scopus 로고
    • Non-nucleoside reverse transcriptase inhibitors (NNRTIs), their discovery, development, and use in the treatment of HIV-1 infection: A review of the last 20 years (1989–2009)
    • de Bethune, M.P., Non-nucleoside reverse transcriptase inhibitors (NNRTIs), their discovery, development, and use in the treatment of HIV-1 infection: A review of the last 20 years (1989–2009). Antiviral Research 85 (2010), 75–90.
    • (2010) Antiviral Research , vol.85 , pp. 75-90
    • de Bethune, M.P.1
  • 27
    • 82255172411 scopus 로고    scopus 로고
    • Structure-based discovery of allosteric modulators of two related class B G-protein-coupled receptors
    • de Graaf, C., Rein, C., Piwnica, D., Giordanetto, F., Rognan, D., Structure-based discovery of allosteric modulators of two related class B G-protein-coupled receptors. ChemMedChem 6 (2011), 2159–2169.
    • (2011) ChemMedChem , vol.6 , pp. 2159-2169
    • de Graaf, C.1    Rein, C.2    Piwnica, D.3    Giordanetto, F.4    Rognan, D.5
  • 28
    • 0346962971 scopus 로고    scopus 로고
    • Structural interaction fingerprint (SIFt): A novel method for analyzing three-dimensional protein-ligand binding interactions
    • Deng, Z., Chuaqui, C., Singh, J., Structural interaction fingerprint (SIFt): A novel method for analyzing three-dimensional protein-ligand binding interactions. Journal of Medicinal Chemistry 47 (2004), 337–344.
    • (2004) Journal of Medicinal Chemistry , vol.47 , pp. 337-344
    • Deng, Z.1    Chuaqui, C.2    Singh, J.3
  • 29
    • 84865516554 scopus 로고    scopus 로고
    • Comparison and druggability prediction of protein-ligand binding sites from pharmacophore-annotated cavity shapes
    • Desaphy, J., Azdimousa, K., Kellenberger, E., Rognan, D., Comparison and druggability prediction of protein-ligand binding sites from pharmacophore-annotated cavity shapes. Journal of Chemical Information and Modeling 52 (2012), 2287–2299.
    • (2012) Journal of Chemical Information and Modeling , vol.52 , pp. 2287-2299
    • Desaphy, J.1    Azdimousa, K.2    Kellenberger, E.3    Rognan, D.4
  • 31
    • 84959128138 scopus 로고    scopus 로고
    • Innovation in the pharmaceutical industry: New estimates of R&D costs
    • DiMasi, J.A., Grabowski, H.G., Hansen, R.W., Innovation in the pharmaceutical industry: New estimates of R&D costs. Journal of Health Economics 47 (2016), 20–33.
    • (2016) Journal of Health Economics , vol.47 , pp. 20-33
    • DiMasi, J.A.1    Grabowski, H.G.2    Hansen, R.W.3
  • 33
    • 79953703975 scopus 로고    scopus 로고
    • Fragment screening to predict druggability (ligandability) and lead discovery success
    • Edfeldt, F.N., Folmer, R.H., Breeze, A.L., Fragment screening to predict druggability (ligandability) and lead discovery success. Drug Discovery Today 16 (2011), 284–287.
    • (2011) Drug Discovery Today , vol.16 , pp. 284-287
    • Edfeldt, F.N.1    Folmer, R.H.2    Breeze, A.L.3
  • 34
    • 84969497966 scopus 로고    scopus 로고
    • Impact of binding site comparisons on medicinal chemistry and rational molecular design
    • Ehrt, C., Brinkjost, T., Koch, O., Impact of binding site comparisons on medicinal chemistry and rational molecular design. Journal of Medicinal Chemistry 59 (2016), 4121–4151.
    • (2016) Journal of Medicinal Chemistry , vol.59 , pp. 4121-4151
    • Ehrt, C.1    Brinkjost, T.2    Koch, O.3
  • 35
    • 79953695916 scopus 로고    scopus 로고
    • In silico repositioning of approved drugs for rare and neglected diseases
    • Ekins, S., Williams, A.J., Krasowski, M.D., Freundlich, J.S., In silico repositioning of approved drugs for rare and neglected diseases. Drug Discovery Today 16 (2011), 298–310.
    • (2011) Drug Discovery Today , vol.16 , pp. 298-310
    • Ekins, S.1    Williams, A.J.2    Krasowski, M.D.3    Freundlich, J.S.4
  • 36
    • 84944408612 scopus 로고    scopus 로고
    • Attenuating attrition
    • Fishburn, C.S., Attenuating attrition. SciBX, 6, 2013.
    • (2013) SciBX , vol.6
    • Fishburn, C.S.1
  • 37
    • 84876944176 scopus 로고    scopus 로고
    • Translational research: The changing landscape of drug discovery
    • Fishburn, C.S., Translational research: The changing landscape of drug discovery. Drug Discovery Today 18 (2013), 487–494.
    • (2013) Drug Discovery Today , vol.18 , pp. 487-494
    • Fishburn, C.S.1
  • 38
    • 0037171726 scopus 로고    scopus 로고
    • Identification of nonpeptidic urotensin II receptor antagonists by virtual screening based on a pharmacophore model derived from structure-activity relationships and nuclear magnetic resonance studies on urotensin II
    • Flohr, S., Kurz, M., Kostenis, E., Brkovich, A., Fournier, A., Klabunde, T., Identification of nonpeptidic urotensin II receptor antagonists by virtual screening based on a pharmacophore model derived from structure-activity relationships and nuclear magnetic resonance studies on urotensin II. Journal of Medicinal Chemistry 45 (2002), 1799–1805.
    • (2002) Journal of Medicinal Chemistry , vol.45 , pp. 1799-1805
    • Flohr, S.1    Kurz, M.2    Kostenis, E.3    Brkovich, A.4    Fournier, A.5    Klabunde, T.6
  • 39
    • 78049349961 scopus 로고    scopus 로고
    • Trust, but verify: On the importance of chemical structure curation in cheminformatics and QSAR modeling research
    • Fourches, D., Muratov, E., Tropsha, A., Trust, but verify: On the importance of chemical structure curation in cheminformatics and QSAR modeling research. Journal of Chemical Information and Modeling 50 (2010), 1189–1204.
    • (2010) Journal of Chemical Information and Modeling , vol.50 , pp. 1189-1204
    • Fourches, D.1    Muratov, E.2    Tropsha, A.3
  • 41
    • 84908242076 scopus 로고    scopus 로고
    • Beware of machine learning-based scoring functions-on the danger of developing black boxes
    • Gabel, J., Desaphy, J., Rognan, D., Beware of machine learning-based scoring functions-on the danger of developing black boxes. Journal of Chemical Information and Modeling 54 (2014), 2807–2815.
    • (2014) Journal of Chemical Information and Modeling , vol.54 , pp. 2807-2815
    • Gabel, J.1    Desaphy, J.2    Rognan, D.3
  • 42
    • 84857983099 scopus 로고    scopus 로고
    • The distribution of ligand-binding pockets around protein-protein interfaces suggests a general mechanism for pocket formation
    • Gao, M., Skolnick, J., The distribution of ligand-binding pockets around protein-protein interfaces suggests a general mechanism for pocket formation. Proceedings of the National Academy of Sciences of the United States of America 109 (2012), 3784–3789.
    • (2012) Proceedings of the National Academy of Sciences of the United States of America , vol.109 , pp. 3784-3789
    • Gao, M.1    Skolnick, J.2
  • 46
    • 84879193775 scopus 로고    scopus 로고
    • QSAR models for the prediction of plasma protein binding
    • Ghafourian, T., Amin, Z., QSAR models for the prediction of plasma protein binding. BioImpacts: BI 3 (2013), 21–27.
    • (2013) BioImpacts: BI , vol.3 , pp. 21-27
    • Ghafourian, T.1    Amin, Z.2
  • 49
    • 0028297112 scopus 로고
    • Application of the three-dimensional structures of protein target molecules in structure-based drug design
    • Greer, J., Erickson, J.W., Baldwin, J.J., Varney, M.D., Application of the three-dimensional structures of protein target molecules in structure-based drug design. Journal of Medicinal Chemistry 37 (1994), 1035–1054.
    • (1994) Journal of Medicinal Chemistry , vol.37 , pp. 1035-1054
    • Greer, J.1    Erickson, J.W.2    Baldwin, J.J.3    Varney, M.D.4
  • 51
    • 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 11 (2012), 355–365.
    • (2012) Nature Reviews. Drug Discovery , vol.11 , pp. 355-365
    • Hann, M.M.1    Keseru, G.M.2
  • 57
    • 33646249968 scopus 로고    scopus 로고
    • New methods for ligand-based virtual screening: Use of data fusion and machine learning to enhance the effectiveness of similarity searching
    • Hert, J., Willett, P., Wilton, D.J., Acklin, P., Azzaoui, K., Jacoby, E., Schuffenhauer, A., New methods for ligand-based virtual screening: Use of data fusion and machine learning to enhance the effectiveness of similarity searching. Journal of Chemical Information and Modeling 46 (2006), 462–470.
    • (2006) Journal of Chemical Information and Modeling , vol.46 , pp. 462-470
    • Hert, J.1    Willett, P.2    Wilton, D.J.3    Acklin, P.4    Azzaoui, K.5    Jacoby, E.6    Schuffenhauer, A.7
  • 58
    • 84863393574 scopus 로고    scopus 로고
    • Discovery of a novel and potent class of F. tularensis enoyl-reductase (FabI) inhibitors by molecular shape and electrostatic matching
    • Hevener, K.E., Mehboob, S., Su, P.C., Truong, K., Boci, T., Deng, J.,.. Johnson, M.E., Discovery of a novel and potent class of F. tularensis enoyl-reductase (FabI) inhibitors by molecular shape and electrostatic matching. Journal of Medicinal Chemistry 55 (2012), 268–279.
    • (2012) Journal of Medicinal Chemistry , vol.55 , pp. 268-279
    • Hevener, K.E.1    Mehboob, S.2    Su, P.C.3    Truong, K.4    Boci, T.5    Deng, J.6    Johnson, M.E.7
  • 59
    • 0037843697 scopus 로고    scopus 로고
    • The role of protein 3D structures in the drug discovery process
    • A. Hillisch R. Hilgenfeld Birkhäuser Verlag
    • Hillisch, A., Hilgenfeld, R., The role of protein 3D structures in the drug discovery process. Hillisch, A., Hilgenfeld, R., (eds.) Modern methods in drug discovery, 2003, Birkhäuser Verlag, 157–182.
    • (2003) Modern methods in drug discovery , pp. 157-182
    • Hillisch, A.1    Hilgenfeld, R.2
  • 60
    • 84951573658 scopus 로고    scopus 로고
    • Computational chemistry in the pharmaceutical industry: From childhood to adolescence
    • Hillisch, A., Heinrich, N., Wild, H., Computational chemistry in the pharmaceutical industry: From childhood to adolescence. ChemMedChem 10 (2015), 1958–1962.
    • (2015) ChemMedChem , vol.10 , pp. 1958-1962
    • Hillisch, A.1    Heinrich, N.2    Wild, H.3
  • 62
    • 0022785324 scopus 로고
    • Protein cristallography and computer-graphics towards rational drug design
    • Hol, W.G.J., Protein cristallography and computer-graphics towards rational drug design. Angewandte Chemie (International Ed. in English) 25 (1988), 767–778.
    • (1988) Angewandte Chemie (International Ed. in English) , vol.25 , pp. 767-778
    • Hol, W.G.J.1
  • 64
    • 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 9 (2004), 430–431.
    • (2004) Drug Discovery Today , vol.9 , pp. 430-431
    • Hopkins, A.L.1    Groom, C.R.2    Alex, A.3
  • 66
    • 84907882046 scopus 로고    scopus 로고
    • Design of a general-purpose European compound screening library for EU-OPENSCREEN
    • Horvath, D., Lisurek, M., Rupp, B., Kuhne, R., Specker, E., von Kries, J.,.. Frank, R., Design of a general-purpose European compound screening library for EU-OPENSCREEN. ChemMedChem 9 (2014), 2309–2326.
    • (2014) ChemMedChem , vol.9 , pp. 2309-2326
    • Horvath, D.1    Lisurek, M.2    Rupp, B.3    Kuhne, R.4    Specker, E.5    von Kries, J.6    Frank, R.7
  • 67
    • 79952588669 scopus 로고    scopus 로고
    • Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations
    • Hou, T., Wang, J., Li, Y., Wang, W., Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations. Journal of Chemical Information and Modeling 51 (2011), 69–82.
    • (2011) Journal of Chemical Information and Modeling , vol.51 , pp. 69-82
    • Hou, T.1    Wang, J.2    Li, Y.3    Wang, W.4
  • 68
    • 84055221862 scopus 로고    scopus 로고
    • Optimization of the potency and pharmacokinetic properties of a macrocyclic ghrelin receptor agonist (part I): Development of ulimorelin (TZP-101) from hit to clinic
    • Hoveyda, H.R., Marsault, E., Gagnon, R., Mathieu, A.P., Vezina, M., Landry, A.,.. Fraser, G.L., Optimization of the potency and pharmacokinetic properties of a macrocyclic ghrelin receptor agonist (part I): Development of ulimorelin (TZP-101) from hit to clinic. Journal of Medicinal Chemistry 54 (2011), 8305–8320.
    • (2011) Journal of Medicinal Chemistry , vol.54 , pp. 8305-8320
    • Hoveyda, H.R.1    Marsault, E.2    Gagnon, R.3    Mathieu, A.P.4    Vezina, M.5    Landry, A.6    Fraser, G.L.7
  • 69
    • 84896500405 scopus 로고    scopus 로고
    • DR-predictor: Incorporating flexible docking with specialized electronic reactivity and machine learning techniques to predict CYP-mediated sites of metabolism
    • Huang, T.W., Zaretzki, J., Bergeron, C., Bennett, K.P., Breneman, C.M., DR-predictor: Incorporating flexible docking with specialized electronic reactivity and machine learning techniques to predict CYP-mediated sites of metabolism. Journal of Chemical Information and Modeling 53 (2013), 3352–3366.
    • (2013) Journal of Chemical Information and Modeling , vol.53 , pp. 3352-3366
    • Huang, T.W.1    Zaretzki, J.2    Bergeron, C.3    Bennett, K.P.4    Breneman, C.M.5
  • 70
    • 39449138204 scopus 로고    scopus 로고
    • Why are some properties more difficult to predict than others? A study of QSPR models of solubility, melting point, and log P
    • Hughes, L.D., Palmer, D.S., Nigsch, F., Mitchell, J.B., Why are some properties more difficult to predict than others? A study of QSPR models of solubility, melting point, and log P. Journal of Chemical Information and Modeling 48 (2008), 220–232.
    • (2008) Journal of Chemical Information and Modeling , vol.48 , pp. 220-232
    • Hughes, L.D.1    Palmer, D.S.2    Nigsch, F.3    Mitchell, J.B.4
  • 72
    • 84961131688 scopus 로고    scopus 로고
    • Ultra-high-throughput structure-based virtual screening for small-molecule inhibitors of protein-protein interactions
    • Johnson, D.K., Karanicolas, J., Ultra-high-throughput structure-based virtual screening for small-molecule inhibitors of protein-protein interactions. Journal of Chemical Information and Modeling 56 (2016), 399–411.
    • (2016) Journal of Chemical Information and Modeling , vol.56 , pp. 399-411
    • Johnson, D.K.1    Karanicolas, J.2
  • 73
    • 84937801713 scopus 로고    scopus 로고
    • Machine learning: Trends, perspectives, and prospects
    • Jordan, M.I., Mitchell, T.M., Machine learning: Trends, perspectives, and prospects. Science 349 (2015), 255–260.
    • (2015) Science , vol.349 , pp. 255-260
    • Jordan, M.I.1    Mitchell, T.M.2
  • 75
    • 84953257885 scopus 로고    scopus 로고
    • Prediction of druggable proteins using machine learning and systems biology: A mini-review
    • Kandoi, G., Acencio, M.L., Lemke, N., Prediction of druggable proteins using machine learning and systems biology: A mini-review. Frontiers in Physiology, 6, 2015, 366.
    • (2015) Frontiers in Physiology , vol.6 , pp. 366
    • Kandoi, G.1    Acencio, M.L.2    Lemke, N.3
  • 80
    • 10044263239 scopus 로고    scopus 로고
    • Expanded interaction fingerprint method for analyzing ligand binding modes in docking and structure-based drug design
    • Kelly, M.D., Mancera, R.L., Expanded interaction fingerprint method for analyzing ligand binding modes in docking and structure-based drug design. Journal of Chemical Information and Computer Sciences 44 (2004), 1942–1951.
    • (2004) Journal of Chemical Information and Computer Sciences , vol.44 , pp. 1942-1951
    • Kelly, M.D.1    Mancera, R.L.2
  • 82
    • 0014125517 scopus 로고
    • Molecular orbital calculation of preferred conformations of acetylcholine, muscarine, and muscarone
    • Kier, L.B., Molecular orbital calculation of preferred conformations of acetylcholine, muscarine, and muscarone. Molecular Pharmacology 3 (1967), 487–494.
    • (1967) Molecular Pharmacology , vol.3 , pp. 487-494
    • Kier, L.B.1
  • 84
    • 84897106909 scopus 로고    scopus 로고
    • Critical evaluation of human oral bioavailability for pharmaceutical drugs by using various cheminformatics approaches
    • Kim, M.T., Sedykh, A., Chakravarti, S.K., Saiakhov, R.D., Zhu, H., Critical evaluation of human oral bioavailability for pharmaceutical drugs by using various cheminformatics approaches. Pharmaceutical Research 31 (2014), 1002–1014.
    • (2014) Pharmaceutical Research , vol.31 , pp. 1002-1014
    • Kim, M.T.1    Sedykh, A.2    Chakravarti, S.K.3    Saiakhov, R.D.4    Zhu, H.5
  • 86
    • 84864451527 scopus 로고    scopus 로고
    • PocketQuery: Protein-protein interaction inhibitor starting points from protein-protein interaction structure
    • Koes, D.R., Camacho, C.J., PocketQuery: Protein-protein interaction inhibitor starting points from protein-protein interaction structure. Nucleic Acids Research 40 (2012), W387–W392.
    • (2012) Nucleic Acids Research , vol.40 , pp. W387-W392
    • Koes, D.R.1    Camacho, C.J.2
  • 88
    • 82355186340 scopus 로고    scopus 로고
    • DrugPred: A structure-based approach to predict protein druggability developed using an extensive nonredundant data set
    • Krasowski, A., Muthas, D., Sarkar, A., Schmitt, S., Brenk, R., DrugPred: A structure-based approach to predict protein druggability developed using an extensive nonredundant data set. Journal of Chemical Information and Modeling 51 (2011), 2829–2842.
    • (2011) Journal of Chemical Information and Modeling , vol.51 , pp. 2829-2842
    • Krasowski, A.1    Muthas, D.2    Sarkar, A.3    Schmitt, S.4    Brenk, R.5
  • 90
    • 74849085203 scopus 로고    scopus 로고
    • Comparison of structure- and ligand-based virtual screening protocols considering hit list complementarity and enrichment factors
    • Kruger, D.M., Evers, A., Comparison of structure- and ligand-based virtual screening protocols considering hit list complementarity and enrichment factors. ChemMedChem 5 (2010), 148–158.
    • (2010) ChemMedChem , vol.5 , pp. 148-158
    • Kruger, D.M.1    Evers, A.2
  • 94
    • 84856370676 scopus 로고    scopus 로고
    • Pocketome: An encyclopedia of small-molecule binding sites in 4D
    • Kufareva, I., Ilatovskiy, A.V., Abagyan, R., Pocketome: An encyclopedia of small-molecule binding sites in 4D. Nucleic Acids Research 40 (2012), D535–D540.
    • (2012) Nucleic Acids Research , vol.40 , pp. D535-D540
    • Kufareva, I.1    Ilatovskiy, A.V.2    Abagyan, R.3
  • 97
    • 84962358521 scopus 로고    scopus 로고
    • Application of shape similarity in pose selection and virtual screening in CSARdock2014 exercise
    • Kumar, A., Zhang, K.Y., Application of shape similarity in pose selection and virtual screening in CSARdock2014 exercise. Journal of Chemical Information and Modeling, 2015.
    • (2015) Journal of Chemical Information and Modeling
    • Kumar, A.1    Zhang, K.Y.2
  • 100
    • 0019879016 scopus 로고
    • Real-time color graphics in studies of molecular interactions
    • Langridge, R., Ferrin, T.E., Kuntz, I.D., Connolly, M.L., Real-time color graphics in studies of molecular interactions. Science 211 (1981), 661–666.
    • (1981) Science , vol.211 , pp. 661-666
    • Langridge, R.1    Ferrin, T.E.2    Kuntz, I.D.3    Connolly, M.L.4
  • 101
    • 84877045938 scopus 로고    scopus 로고
    • Drug discovery and regulatory considerations for improving in silico and in vitro predictions that use Caco-2 as a surrogate for human intestinal permeability measurements
    • Larregieu, C.A., Benet, L.Z., Drug discovery and regulatory considerations for improving in silico and in vitro predictions that use Caco-2 as a surrogate for human intestinal permeability measurements. The AAPS Journal 15 (2013), 483–497.
    • (2013) The AAPS Journal , vol.15 , pp. 483-497
    • Larregieu, C.A.1    Benet, L.Z.2
  • 104
    • 84950990616 scopus 로고    scopus 로고
    • In silico target fishing and pharmacological profiling for the isoquinoline alkaloids of Macleayacordata (Bo Luo Hui)
    • Lei, Q., Liu, H., Peng, Y., Xiao, P., In silico target fishing and pharmacological profiling for the isoquinoline alkaloids of Macleayacordata (Bo Luo Hui). Chinese Medicine, 10, 2015, 37.
    • (2015) Chinese Medicine , vol.10 , pp. 37
    • Lei, Q.1    Liu, H.2    Peng, Y.3    Xiao, P.4
  • 105
    • 36349010717 scopus 로고    scopus 로고
    • Prediction of potential drug targets based on simple sequence properties
    • Li, Q., Lai, L., Prediction of potential drug targets based on simple sequence properties. BMC Bioinformatics, 8, 2007, 353.
    • (2007) BMC Bioinformatics , vol.8 , pp. 353
    • Li, Q.1    Lai, L.2
  • 106
    • 80053453210 scopus 로고    scopus 로고
    • A computational approach to finding novel targets for existing drugs
    • Li, Y.Y., An, J., Jones, S.J., A computational approach to finding novel targets for existing drugs. PLoS Computational Biology, 7, 2011, e1002139.
    • (2011) PLoS Computational Biology , vol.7 , pp. e1002139
    • Li, Y.Y.1    An, J.2    Jones, S.J.3
  • 107
    • 84903287174 scopus 로고    scopus 로고
    • Comparative assessment of scoring functions on an updated benchmark: 2. Evaluation methods and general results
    • Li, Y., Han, L., Liu, Z., Wang, R., Comparative assessment of scoring functions on an updated benchmark: 2. Evaluation methods and general results. Journal of Chemical Information and Modeling 54 (2014), 1717–1736.
    • (2014) Journal of Chemical Information and Modeling , vol.54 , pp. 1717-1736
    • Li, Y.1    Han, L.2    Liu, Z.3    Wang, R.4
  • 108
    • 85020606463 scopus 로고    scopus 로고
    • USR-VS: A web server for large-scale prospective virtual screening using ultrafast shape recognition techniques
    • Li, H., Leung, K.S., Wong, M.H., Ballester, P.J., USR-VS: A web server for large-scale prospective virtual screening using ultrafast shape recognition techniques. Nucleic Acids Research 44 (2016), W436–W441.
    • (2016) Nucleic Acids Research , vol.44 , pp. W436-W441
    • Li, H.1    Leung, K.S.2    Wong, M.H.3    Ballester, P.J.4
  • 109
    • 80053313926 scopus 로고    scopus 로고
    • Support vector regression scoring of receptor-ligand complexes for rank-ordering and virtual screening of chemical libraries
    • Li, L., Wang, B., Meroueh, S.O., Support vector regression scoring of receptor-ligand complexes for rank-ordering and virtual screening of chemical libraries. Journal of Chemical Information and Modeling 51 (2011), 2132–2138.
    • (2011) Journal of Chemical Information and Modeling , vol.51 , pp. 2132-2138
    • Li, L.1    Wang, B.2    Meroueh, S.O.3
  • 110
    • 26444505956 scopus 로고    scopus 로고
    • 5-Cyanopyrimidine derivatives as a novel class of potent, selective, and orally active inhibitors of p38alpha MAP kinase
    • Liu, C., Wrobleski, S.T., Lin, J., Ahmed, G., Metzger, A., Wityak, J.,.. Leftheris, K., 5-Cyanopyrimidine derivatives as a novel class of potent, selective, and orally active inhibitors of p38alpha MAP kinase. Journal of Medicinal Chemistry 48 (2005), 6261–6270.
    • (2005) Journal of Medicinal Chemistry , vol.48 , pp. 6261-6270
    • Liu, C.1    Wrobleski, S.T.2    Lin, J.3    Ahmed, G.4    Metzger, A.5    Wityak, J.6    Leftheris, K.7
  • 111
    • 79959743870 scopus 로고    scopus 로고
    • To measure is to know: An approach to CADD performance metrics
    • Loughney, D., Claus, B.L., Johnson, S.R., To measure is to know: An approach to CADD performance metrics. Drug Discovery Today 16 (2011), 548–554.
    • (2011) Drug Discovery Today , vol.16 , pp. 548-554
    • Loughney, D.1    Claus, B.L.2    Johnson, S.R.3
  • 113
    • 84905454868 scopus 로고    scopus 로고
    • Structure-based druggability assessment of the mammalian structural proteome with inclusion of light protein flexibility
    • Loving, K.A., Lin, A., Cheng, A.C., Structure-based druggability assessment of the mammalian structural proteome with inclusion of light protein flexibility. PLoS Computational Biology, 10, 2014, e1003741.
    • (2014) PLoS Computational Biology , vol.10 , pp. e1003741
    • Loving, K.A.1    Lin, A.2    Cheng, A.C.3
  • 114
    • 33746931581 scopus 로고    scopus 로고
    • On outliers and activity cliffs–why QSAR often disappoints
    • Maggiora, G.M., On outliers and activity cliffs–why QSAR often disappoints. Journal of Chemical Information and Modeling, 46, 2006, 1535.
    • (2006) Journal of Chemical Information and Modeling , vol.46 , pp. 1535
    • Maggiora, G.M.1
  • 115
    • 33846933784 scopus 로고    scopus 로고
    • Optimizing fragment and scaffold docking by use of molecular interaction fingerprints
    • Marcou, G., Rognan, D., Optimizing fragment and scaffold docking by use of molecular interaction fingerprints. Journal of Chemical Information and Modeling 47 (2007), 195–207.
    • (2007) Journal of Chemical Information and Modeling , vol.47 , pp. 195-207
    • Marcou, G.1    Rognan, D.2
  • 116
    • 0037068532 scopus 로고    scopus 로고
    • Do structurally similar molecules have similar biological activity?
    • Martin, Y.C., Kofron, J.L., Traphagen, L.M., Do structurally similar molecules have similar biological activity?. Journal of Medicinal Chemistry 45 (2002), 4350–4358.
    • (2002) Journal of Medicinal Chemistry , vol.45 , pp. 4350-4358
    • Martin, Y.C.1    Kofron, J.L.2    Traphagen, L.M.3
  • 117
    • 0033606988 scopus 로고    scopus 로고
    • New 4-point pharmacophore method for molecular similarity and diversity applications: Overview of the method and applications, including a novel approach to the design of combinatorial libraries containing privileged substructures
    • Mason, J.S., Morize, I., Menard, P.R., Cheney, D.L., Hulme, C., Labaudiniere, R.F., New 4-point pharmacophore method for molecular similarity and diversity applications: Overview of the method and applications, including a novel approach to the design of combinatorial libraries containing privileged substructures. Journal of Medicinal Chemistry 42 (1999), 3251–3264.
    • (1999) Journal of Medicinal Chemistry , vol.42 , pp. 3251-3264
    • Mason, J.S.1    Morize, I.2    Menard, P.R.3    Cheney, D.L.4    Hulme, C.5    Labaudiniere, R.F.6
  • 118
    • 84884576643 scopus 로고    scopus 로고
    • Computational profiling of bioactive compounds using a target-dependent composite workflow
    • Meslamani, J., Bhajun, R., Martz, F., Rognan, D., Computational profiling of bioactive compounds using a target-dependent composite workflow. Journal of Chemical Information and Modeling 53 (2013), 2322–2333.
    • (2013) Journal of Chemical Information and Modeling , vol.53 , pp. 2322-2333
    • Meslamani, J.1    Bhajun, R.2    Martz, F.3    Rognan, D.4
  • 120
    • 0041342061 scopus 로고    scopus 로고
    • Identification of “latent hits” in compound screening collections
    • Mestres, J., Veeneman, G.H., Identification of “latent hits” in compound screening collections. Journal of Medicinal Chemistry 46 (2003), 3441–3444.
    • (2003) Journal of Medicinal Chemistry , vol.46 , pp. 3441-3444
    • Mestres, J.1    Veeneman, G.H.2
  • 121
    • 84962409027 scopus 로고    scopus 로고
    • Virtual screening of eighteen million compounds against dengue virus: Combined molecular docking and molecular dynamics simulations study
    • Mirza, S.B., Salmas, R.E., Fatmi, M.Q., Durdagi, S., Virtual screening of eighteen million compounds against dengue virus: Combined molecular docking and molecular dynamics simulations study. Journal of Molecular Graphics & Modelling 66 (2016), 99–107.
    • (2016) Journal of Molecular Graphics & Modelling , vol.66 , pp. 99-107
    • Mirza, S.B.1    Salmas, R.E.2    Fatmi, M.Q.3    Durdagi, S.4
  • 123
    • 40349087133 scopus 로고    scopus 로고
    • Towards the development of universal, fast and highly accurate docking/scoring methods: A long way to go
    • Moitessier, N., Englebienne, P., Lee, D., Lawandi, J., Corbeil, C.R., Towards the development of universal, fast and highly accurate docking/scoring methods: A long way to go. British Journal of Pharmacology 153:Suppl. 1 (2008), S7–26.
    • (2008) British Journal of Pharmacology , vol.153 , pp. S7-26
    • Moitessier, N.1    Englebienne, P.2    Lee, D.3    Lawandi, J.4    Corbeil, C.R.5
  • 124
    • 77649204688 scopus 로고    scopus 로고
    • Selectively nonselective kinase inhibition: Striking the right balance
    • Morphy, R., Selectively nonselective kinase inhibition: Striking the right balance. Journal of Medicinal Chemistry 53 (2010), 1413–1437.
    • (2010) Journal of Medicinal Chemistry , vol.53 , pp. 1413-1437
    • Morphy, R.1
  • 125
    • 33646253652 scopus 로고    scopus 로고
    • Knowledge-based interaction fingerprint scoring: A simple method for improving the effectiveness of fast scoring functions
    • Mpamhanga, C.P., Chen, B., McLay, I.M., Willett, P., Knowledge-based interaction fingerprint scoring: A simple method for improving the effectiveness of fast scoring functions. Journal of Chemical Information and Modeling 46 (2006), 686–698.
    • (2006) Journal of Chemical Information and Modeling , vol.46 , pp. 686-698
    • Mpamhanga, C.P.1    Chen, B.2    McLay, I.M.3    Willett, P.4
  • 126
    • 84927794540 scopus 로고    scopus 로고
    • 3D virtual screening of large combinatorial spaces
    • Muegge, I., Zhang, Q., 3D virtual screening of large combinatorial spaces. Methods 71 (2015), 14–20.
    • (2015) Methods , vol.71 , pp. 14-20
    • Muegge, I.1    Zhang, Q.2
  • 127
    • 33750712502 scopus 로고    scopus 로고
    • In silico-guided target identification of a scaffold-focused library: 1,3,5-triazepan-2,6-diones as novel phospholipase A2 inhibitors
    • Muller, P., Lena, G., Boilard, E., Bezzine, S., Lambeau, G., Guichard, G., Rognan, D., In silico-guided target identification of a scaffold-focused library: 1,3,5-triazepan-2,6-diones as novel phospholipase A2 inhibitors. Journal of Medicinal Chemistry 49 (2006), 6768–6778.
    • (2006) Journal of Medicinal Chemistry , vol.49 , pp. 6768-6778
    • Muller, P.1    Lena, G.2    Boilard, E.3    Bezzine, S.4    Lambeau, G.5    Guichard, G.6    Rognan, D.7
  • 135
    • 84962251251 scopus 로고    scopus 로고
    • US National Library of medicine
    • National Institutes of Health Bethesda MD, 20894 U.S.A. (, In)
    • PubMed, US National Library of medicine. 2016, National Institutes of Health, Bethesda MD, 20894 U.S.A. ( http://www.ncbi.nlm.nih.gov/pubmed, In).
    • (2016)
    • PubMed1
  • 136
    • 84921653543 scopus 로고    scopus 로고
    • Novel Scaffold FingerPrint (SFP): Applications in scaffold hopping and scaffold-based selection of diverse compounds
    • Rabal, O., Amr, F.I., Oyarzabal, J., Novel Scaffold FingerPrint (SFP): Applications in scaffold hopping and scaffold-based selection of diverse compounds. Journal of Chemical Information and Modeling 55 (2015), 1–18.
    • (2015) Journal of Chemical Information and Modeling , vol.55 , pp. 1-18
    • Rabal, O.1    Amr, F.I.2    Oyarzabal, J.3
  • 139
    • 84891751622 scopus 로고    scopus 로고
    • The druggable genome: Evaluation of drug targets in clinical trials suggests major shifts in molecular class and indication
    • Rask-Andersen, M., Masuram, S., Schioth, H.B., The druggable genome: Evaluation of drug targets in clinical trials suggests major shifts in molecular class and indication. Annual Review of Pharmacology and Toxicology 54 (2014), 9–26.
    • (2014) Annual Review of Pharmacology and Toxicology , vol.54 , pp. 9-26
    • Rask-Andersen, M.1    Masuram, S.2    Schioth, H.B.3
  • 142
    • 84859468933 scopus 로고    scopus 로고
    • Analysis of structure-based virtual screening studies and characterization of identified active compounds
    • Ripphausen, P., Stumpfe, D., Bajorath, J., Analysis of structure-based virtual screening studies and characterization of identified active compounds. Future Medicinal Chemistry 4 (2012), 603–613.
    • (2012) Future Medicinal Chemistry , vol.4 , pp. 603-613
    • Ripphausen, P.1    Stumpfe, D.2    Bajorath, J.3
  • 143
  • 145
    • 77952683248 scopus 로고    scopus 로고
    • Structure-based approaches to target fishing and ligand profile
    • Rognan, D., Structure-based approaches to target fishing and ligand profile. Molecular Informatics 29 (2010), 167–187.
    • (2010) Molecular Informatics , vol.29 , pp. 167-187
    • Rognan, D.1
  • 146
    • 84879237604 scopus 로고    scopus 로고
    • Proteome-scale docking: Myth and reality
    • Rognan, D., Proteome-scale docking: Myth and reality. Drug Discovery Today: Technologies 10 (2013), e403–e409.
    • (2013) Drug Discovery Today: Technologies , vol.10 , pp. e403-e409
    • Rognan, D.1
  • 147
    • 84891783715 scopus 로고    scopus 로고
    • Towards the next generation of computational chemogenomics tools
    • Rognan, D., Towards the next generation of computational chemogenomics tools. Molecular Informatics 32 (2013), 1029–1034.
    • (2013) Molecular Informatics , vol.32 , pp. 1029-1034
    • Rognan, D.1
  • 148
    • 64549138026 scopus 로고    scopus 로고
    • In silico target fishing for rationalized ligand discovery exemplified on constituents of Ruta graveolens
    • Rollinger, J.M., Schuster, D., Danzl, B., Schwaiger, S., Markt, P., Schmidtke, M.,.. Stuppner, H., In silico target fishing for rationalized ligand discovery exemplified on constituents of Ruta graveolens. Planta Medica 75 (2009), 195–204.
    • (2009) Planta Medica , vol.75 , pp. 195-204
    • Rollinger, J.M.1    Schuster, D.2    Danzl, B.3    Schwaiger, S.4    Markt, P.5    Schmidtke, M.6    Stuppner, H.7
  • 149
    • 84928985757 scopus 로고    scopus 로고
    • LIGSIFT: An open-source tool for ligand structural alignment and virtual screening
    • Roy, A., Skolnick, J., LIGSIFT: An open-source tool for ligand structural alignment and virtual screening. Bioinformatics 31 (2015), 539–544.
    • (2015) Bioinformatics , vol.31 , pp. 539-544
    • Roy, A.1    Skolnick, J.2
  • 151
    • 78449309981 scopus 로고    scopus 로고
    • The SMARTCyp cytochrome P450 metabolism prediction server
    • Rydberg, P., Gloriam, D.E., Olsen, L., The SMARTCyp cytochrome P450 metabolism prediction server. Bioinformatics 26 (2010), 2988–2989.
    • (2010) Bioinformatics , vol.26 , pp. 2988-2989
    • Rydberg, P.1    Gloriam, D.E.2    Olsen, L.3
  • 152
    • 0001201756 scopus 로고
    • Some studies in machine learning using the game of checkers
    • Samuel, A.L., Some studies in machine learning using the game of checkers. IBM Journal of Research and Development 3 (1959), 210–229.
    • (1959) IBM Journal of Research and Development , vol.3 , pp. 210-229
    • Samuel, A.L.1
  • 153
    • 77955397914 scopus 로고    scopus 로고
    • Understanding and predicting druggability. A high-throughput method for detection of drug binding sites
    • Schmidtke, P., Barril, X., Understanding and predicting druggability. A high-throughput method for detection of drug binding sites. Journal of Medicinal Chemistry 53 (2010), 5858–5867.
    • (2010) Journal of Medicinal Chemistry , vol.53 , pp. 5858-5867
    • Schmidtke, P.1    Barril, X.2
  • 158
    • 84903147797 scopus 로고    scopus 로고
    • Advances in multiparameter optimization methods for de novo drug design
    • Segall, M., Advances in multiparameter optimization methods for de novo drug design. Expert Opinion on Drug Discovery 9 (2014), 803–817.
    • (2014) Expert Opinion on Drug Discovery , vol.9 , pp. 803-817
    • Segall, M.1
  • 160
    • 78649523910 scopus 로고    scopus 로고
    • Drug-like density: A method of quantifying the “bindability” of a protein target based on a very large set of pockets and drug-like ligands from The Protein Data Bank
    • Sheridan, R.P., Maiorov, V.N., Holloway, M.K., Cornell, W.D., Gao, Y.D., Drug-like density: A method of quantifying the “bindability” of a protein target based on a very large set of pockets and drug-like ligands from The Protein Data Bank. Journal of Chemical Information and Modeling 50 (2010), 2029–2040.
    • (2010) Journal of Chemical Information and Modeling , vol.50 , pp. 2029-2040
    • Sheridan, R.P.1    Maiorov, V.N.2    Holloway, M.K.3    Cornell, W.D.4    Gao, Y.D.5
  • 162
    • 84973620791 scopus 로고    scopus 로고
    • In silico modeling of gastrointestinal drug absorption: Predictive performance of three physiologically based absorption models
    • Sjogren, E., Thorn, H., Tannergren, C., In silico modeling of gastrointestinal drug absorption: Predictive performance of three physiologically based absorption models. Molecular Pharmaceutics 13 (2016), 1763–1778.
    • (2016) Molecular Pharmaceutics , vol.13 , pp. 1763-1778
    • Sjogren, E.1    Thorn, H.2    Tannergren, C.3
  • 164
    • 84939813976 scopus 로고    scopus 로고
    • Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description
    • Spyrakis, F., Cavasotto, C.N., Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description. Archives of Biochemistry and Biophysics 583 (2015), 105–119.
    • (2015) Archives of Biochemistry and Biophysics , vol.583 , pp. 105-119
    • Spyrakis, F.1    Cavasotto, C.N.2
  • 166
    • 30144441512 scopus 로고    scopus 로고
    • A chemogenomic analysis of the transmembrane binding cavity of human G-protein-coupled receptors
    • Surgand, J.S., Rodrigo, J., Kellenberger, E., Rognan, D., A chemogenomic analysis of the transmembrane binding cavity of human G-protein-coupled receptors. Proteins 62 (2006), 509–538.
    • (2006) Proteins , vol.62 , pp. 509-538
    • Surgand, J.S.1    Rodrigo, J.2    Kellenberger, E.3    Rognan, D.4
  • 167
    • 0004315104 scopus 로고    scopus 로고
    • Handbook of molecular descriptors
    • Wiley-VCH
    • Todeschini, R., Consonni, V., Handbook of molecular descriptors. 2000, Wiley-VCH.
    • (2000)
    • Todeschini, R.1    Consonni, V.2
  • 168
    • 84870022937 scopus 로고    scopus 로고
    • Similarity coefficients for binary chemoinformatics data: Overview and extended comparison using simulated and real data sets
    • Todeschini, R., Consonni, V., Xiang, H., Holliday, J., Buscema, M., Willett, P., Similarity coefficients for binary chemoinformatics data: Overview and extended comparison using simulated and real data sets. Journal of Chemical Information and Modeling 52 (2012), 2884–2901.
    • (2012) Journal of Chemical Information and Modeling , vol.52 , pp. 2884-2901
    • Todeschini, R.1    Consonni, V.2    Xiang, H.3    Holliday, J.4    Buscema, M.5    Willett, P.6
  • 169
    • 12944322516 scopus 로고    scopus 로고
    • Tipranavir (PNU-140690): A potent, orally bioavailable nonpeptidic HIV protease inhibitor of the 5,6-dihydro-4-hydroxy-2-pyrone sulfonamide class
    • Turner, S.R., Strohbach, J.W., Tommasi, R.A., Aristoff, P.A., Johnson, P.D., Skulnick, H.I.,.. Thaisrivongs, S., Tipranavir (PNU-140690): A potent, orally bioavailable nonpeptidic HIV protease inhibitor of the 5,6-dihydro-4-hydroxy-2-pyrone sulfonamide class. Journal of Medicinal Chemistry 41 (1998), 3467–3476.
    • (1998) Journal of Medicinal Chemistry , vol.41 , pp. 3467-3476
    • Turner, S.R.1    Strohbach, J.W.2    Tommasi, R.A.3    Aristoff, P.A.4    Johnson, P.D.5    Skulnick, H.I.6    Thaisrivongs, S.7
  • 173
    • 44949173950 scopus 로고    scopus 로고
    • Assessment of scaffold hopping efficiency by use of molecular interaction fingerprints
    • Venhorst, J., Nunez, S., Terpstra, J.W., Kruse, C.G., Assessment of scaffold hopping efficiency by use of molecular interaction fingerprints. Journal of Medicinal Chemistry 51 (2008), 3222–3229.
    • (2008) Journal of Medicinal Chemistry , vol.51 , pp. 3222-3229
    • Venhorst, J.1    Nunez, S.2    Terpstra, J.W.3    Kruse, C.G.4
  • 174
    • 84855584802 scopus 로고    scopus 로고
    • Stapled peptides for intracellular drug targets
    • Verdine, G.L., Hilinski, G.J., Stapled peptides for intracellular drug targets. Methods in Enzymology 503 (2012), 3–33.
    • (2012) Methods in Enzymology , vol.503 , pp. 3-33
    • Verdine, G.L.1    Hilinski, G.J.2
  • 176
    • 84886950237 scopus 로고    scopus 로고
    • One hundred thousand mouse clicks down the road: Selected online resources supporting drug discovery collected over a decade
    • Villoutreix, B.O., Lagorce, D., Labbe, C.M., Sperandio, O., Miteva, M.A., One hundred thousand mouse clicks down the road: Selected online resources supporting drug discovery collected over a decade. Drug Discovery Today 18 (2013), 1081–1089.
    • (2013) Drug Discovery Today , vol.18 , pp. 1081-1089
    • Villoutreix, B.O.1    Lagorce, D.2    Labbe, C.M.3    Sperandio, O.4    Miteva, M.A.5
  • 181
    • 82355168473 scopus 로고    scopus 로고
    • Computational screening for active compounds targeting protein sequences: Methodology and experimental validation
    • Wang, F., Liu, D., Wang, H., Luo, C., Zheng, M., Liu, H.,.. Jiang, H., Computational screening for active compounds targeting protein sequences: Methodology and experimental validation. Journal of Chemical Information and Modeling 51 (2011), 2821–2828.
    • (2011) Journal of Chemical Information and Modeling , vol.51 , pp. 2821-2828
    • Wang, F.1    Liu, D.2    Wang, H.3    Luo, C.4    Zheng, M.5    Liu, H.6    Jiang, H.7
  • 186
    • 84927749891 scopus 로고    scopus 로고
    • Virtual screening: An in silico tool for interlacing the chemical universe with the proteome
    • Westermaier, Y., Barril, X., Scapozza, L., Virtual screening: An in silico tool for interlacing the chemical universe with the proteome. Methods 71 (2015), 44–57.
    • (2015) Methods , vol.71 , pp. 44-57
    • Westermaier, Y.1    Barril, X.2    Scapozza, L.3
  • 187
    • 79952115494 scopus 로고    scopus 로고
    • Similarity searching using 2D structural fingerprints
    • Willett, P., Similarity searching using 2D structural fingerprints. Methods in Molecular Biology 672 (2011), 133–158.
    • (2011) Methods in Molecular Biology , vol.672 , pp. 133-158
    • Willett, P.1
  • 189
    • 44449139387 scopus 로고    scopus 로고
    • Detecting evolutionary relationships across existing fold space, using sequence order-independent profile-profile alignments
    • Xie, L., Bourne, P.E., Detecting evolutionary relationships across existing fold space, using sequence order-independent profile-profile alignments. Proceedings of the National Academy of Sciences of the United States of America 105 (2008), 5441–5446.
    • (2008) Proceedings of the National Academy of Sciences of the United States of America , vol.105 , pp. 5441-5446
    • Xie, L.1    Bourne, P.E.2
  • 190
    • 68249128647 scopus 로고    scopus 로고
    • Harvesting candidate genes responsible for serious adverse drug reactions from a chemical-protein interactome
    • Yang, L., Chen, J., He, L., Harvesting candidate genes responsible for serious adverse drug reactions from a chemical-protein interactome. PLoS Computational Biology, 5, 2009, e1000441.
    • (2009) PLoS Computational Biology , vol.5 , pp. e1000441
    • Yang, L.1    Chen, J.2    He, L.3
  • 191
    • 79953669856 scopus 로고    scopus 로고
    • Exploring off-targets and off-systems for adverse drug reactions via chemical-protein interactome—clozapine-induced agranulocytosis as a case study
    • Yang, L., Wang, K., Chen, J., Jegga, A.G., Luo, H., Shi, L.,.. He, L., Exploring off-targets and off-systems for adverse drug reactions via chemical-protein interactome—clozapine-induced agranulocytosis as a case study. PLoS Computational Biology, 7, 2011, e1002016.
    • (2011) PLoS Computational Biology , vol.7 , pp. e1002016
    • Yang, L.1    Wang, K.2    Chen, J.3    Jegga, A.G.4    Luo, H.5    Shi, L.6    He, L.7
  • 192
    • 39049153521 scopus 로고    scopus 로고
    • Quantitative systems-level determinants of human genes targeted by successful drugs
    • Yao, L., Rzhetsky, A., Quantitative systems-level determinants of human genes targeted by successful drugs. Genome Research 18 (2008), 206–213.
    • (2008) Genome Research , vol.18 , pp. 206-213
    • Yao, L.1    Rzhetsky, A.2
  • 193
    • 80053906388 scopus 로고    scopus 로고
    • Chemical structural novelty: On-targets and off-targets
    • Yera, E.R., Cleves, A.E., Jain, A.N., Chemical structural novelty: On-targets and off-targets. Journal of Medicinal Chemistry 54 (2011), 6771–6785.
    • (2011) Journal of Medicinal Chemistry , vol.54 , pp. 6771-6785
    • Yera, E.R.1    Cleves, A.E.2    Jain, A.N.3
  • 195
    • 84943195160 scopus 로고    scopus 로고
    • Chemical library screening and structure-function relationship studies identify bisacodyl as a potent and selective cytotoxic agent towards quiescent human glioblastoma tumor stem-like cells
    • Zeniou, M., Feve, M., Mameri, S., Dong, J., Salome, C., Chen, W.,.. Kilhoffer, M.C., Chemical library screening and structure-function relationship studies identify bisacodyl as a potent and selective cytotoxic agent towards quiescent human glioblastoma tumor stem-like cells. PloS One, 10, 2015, e0134793.
    • (2015) PloS One , vol.10 , pp. e0134793
    • Zeniou, M.1    Feve, M.2    Mameri, S.3    Dong, J.4    Salome, C.5    Chen, W.6    Kilhoffer, M.C.7
  • 196
    • 84884237765 scopus 로고    scopus 로고
    • Hit identification and optimization in virtual screening: Practical recommendations based on a critical literature analysis
    • Zhu, T., Cao, S., Su, P.C., Patel, R., Shah, D., Chokshi, H.B.,.. Hevener, K.E., Hit identification and optimization in virtual screening: Practical recommendations based on a critical literature analysis. Journal of Medicinal Chemistry 56 (2013), 6560–6572.
    • (2013) Journal of Medicinal Chemistry , vol.56 , pp. 6560-6572
    • Zhu, T.1    Cao, S.2    Su, P.C.3    Patel, R.4    Shah, D.5    Chokshi, H.B.6    Hevener, K.E.7
  • 197
    • 84883250593 scopus 로고    scopus 로고
    • SFCscore(RF): A random forest-based scoring function for improved affinity prediction of protein-ligand complexes
    • Zilian, D., Sotriffer, C.A., SFCscore(RF): A random forest-based scoring function for improved affinity prediction of protein-ligand complexes. Journal of Chemical Information and Modeling 53 (2013), 1923–1933.
    • (2013) Journal of Chemical Information and Modeling , vol.53 , pp. 1923-1933
    • Zilian, D.1    Sotriffer, C.A.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.