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Volumn 6, Issue 12, 2011, Pages 1227-1245

Computational methods for the discovery of mood disorder therapies

Author keywords

Antidepressants; Complementary and alternative medicine; Computer aided drug design; Mood

Indexed keywords

AMITRIPTYLINE; AMOXAPINE; ATOMOXETINE; CITALOPRAM; CLOMIPRAMINE; DESIPRAMINE; DOXEPIN; DULOXETINE; ESCITALOPRAM; FLUOXETINE; FLUVOXAMINE; IMIPRAMINE; IPRONIAZID; ISOCARBOXAZID; MAPROTILINE; MIANSERIN; MILNACIPRAN; MIRTAZAPINE; MOCLOBEMIDE; NORTRIPTYLINE; PAROXETINE; PHENELZINE; PROTRIPTYLINE; REBOXETINE; SERTRALINE; TRANYLCYPROMINE; TRIMIPRAMINE; UNINDEXED DRUG; VENLAFAXINE; VILOXAZINE;

EID: 83455169763     PISSN: 17460441     EISSN: 1746045X     Source Type: Journal    
DOI: 10.1517/17460441.2011.637106     Document Type: Review
Times cited : (7)

References (108)
  • 1
    • 0034001130 scopus 로고    scopus 로고
    • Treatment of severe depression
    • Thase ME. Treatment of severe depression. J Clin Psychiatry 2000;61:17-25 (Pubitemid 30124146)
    • (2000) Journal of Clinical Psychiatry , vol.61 , Issue.SUPPL. 1 , pp. 17-25
    • Thase, M.E.1
  • 4
    • 0036267888 scopus 로고    scopus 로고
    • The discovery of chemical neurotransmitters
    • DOI 10.1006/brcg.2001.1487
    • Valenstein ES. The discovery of chemical neurotransmitters. Brain Cogn 2002;49(1):73-95 (Pubitemid 34587765)
    • (2002) Brain and Cognition , vol.49 , Issue.1 , pp. 73-95
    • Valenstein, E.S.1
  • 6
    • 14844298782 scopus 로고    scopus 로고
    • Is mood chemistry?
    • DOI 1038/nrn1629
    • Castren E. Is mood chemistry? Nat Rev Neurosci 2005;6:241-6 (Pubitemid 40342418)
    • (2005) Nature Reviews Neuroscience , vol.6 , Issue.3 , pp. 241-246
    • Castren, E.1
  • 7
    • 39149087067 scopus 로고    scopus 로고
    • Strategies and tactics for optimizing the hit-to-lead process and beyond - A computational chemistry perspective
    • Manly CJ, Chandrasekhar J, Ochterski JW, et al. Strategies and tactics for optimizing the hit-to-lead process and beyond - a computational chemistry perspective. Drug Discov Today 2008;13(3-4):99-109
    • (2008) Drug Discov Today , vol.13 , Issue.3-4 , pp. 99-109
    • Manly, C.J.1    Chandrasekhar, J.2    Ochterski, J.W.3
  • 8
    • 33750576990 scopus 로고    scopus 로고
    • The role of serendipity in drug discovery
    • Ban TA. The role of serendipity in drug discovery. Dialogues Clin Neurosci 2006;8(3):335-44 (Pubitemid 44682750)
    • (2006) Dialogues in Clinical Neuroscience , vol.8 , Issue.3 , pp. 335-344
    • Ban, T.A.1
  • 9
    • 34447555813 scopus 로고    scopus 로고
    • Tricyclic antidepressant pharmacology and therapeutic drug interactions updated
    • DOI 10.1038/sj.bjp.0707253, PII 0707253
    • Gillman PK. Tricyclic antidepressant pharmacology and therapeutic drug interactions updated. Br J Pharmacol 2007;151(6):737-48 (Pubitemid 47075311)
    • (2007) British Journal of Pharmacology , vol.151 , Issue.6 , pp. 737-748
    • Gillman, P.K.1
  • 10
    • 34548547156 scopus 로고    scopus 로고
    • Triple uptake inhibitors: Therapeutic potential in depression and beyond
    • Chen Z, Skolnick P. Triple uptake inhibitors: Therapeutic potential in depression and beyond. Expert Opin Investing Drugs 2007;16(9):1365-76
    • (2007) Expert Opin Investing Drugs , vol.16 , Issue.9 , pp. 1365-76
    • Chen, Z.1    Skolnick, P.2
  • 11
    • 77953673853 scopus 로고    scopus 로고
    • A concise total synthesis of (r)-fluoxetine, a potent and selective serotonin reuptake inhibitor
    • Fatima dA, Lapis A, Pilli R. A concise total synthesis of (r)-fluoxetine, a potent and selective serotonin reuptake inhibitor. J Mex Chem Soc 2005;49(2):257-61
    • (2005) J Mex Chem Soc , vol.49 , Issue.2 , pp. 257-61
    • Fatima, D.A.1    Lapis, A.2    Pilli, R.3
  • 12
    • 76749150603 scopus 로고    scopus 로고
    • St. John's wort components and the brain: Uptake, concentrations reached and the mechanisms underlying pharmacological effects
    • Caccia S, Gobbi M. St. John's wort components and the brain: uptake, concentrations reached and the mechanisms underlying pharmacological effects. Curr Drug Metab 2009;10(9):1055-65
    • (2009) Curr Drug Metab , vol.10 , Issue.9 , pp. 1055-65
    • Caccia, S.1    Gobbi, M.2
  • 14
    • 0037051930 scopus 로고    scopus 로고
    • Effect of hypericum perforatum (St John's wort) in major depressive disorder
    • Hypericum Depression Trial Study Group
    • Hypericum Depression Trial Study Group. Effect of hypericum perforatum (St John's wort) in major depressive disorder. JAMA 2002;287(14):1807-14
    • (2002) JAMA , vol.287 , Issue.14 , pp. 1807-14
  • 15
    • 78649417094 scopus 로고    scopus 로고
    • Do specificy dietary constituents and supplements affect mental energy? Review of evidence
    • Gorby HE, Brownawell AM, Falk MC. Do specificy dietary constituents and supplements affect mental energy? Review of evidence. Nutr Rev 2010;68:697-718
    • (2010) Nutr Rev , vol.68 , pp. 697-718
    • Gorby, H.E.1    Brownawell, A.M.2    Falk, M.C.3
  • 16
    • 42949131239 scopus 로고    scopus 로고
    • Psychological effects of dietary components of tea: Caffenine and l-theanine
    • Janet B. Psychological effects of dietary components of tea: caffenine and l-theanine. Nutr Rev 2008;66:82-90
    • (2008) Nutr Rev , vol.66 , pp. 82-90
    • Janet, B.1
  • 17
    • 0032852074 scopus 로고    scopus 로고
    • Chocolate Food or drug?
    • Bruinsma K, Taren DL. Chocolate: Food or drug? J Am Diet Assoc 1999;99(10):1249-56
    • (1999) J Am Diet Assoc , vol.99 , Issue.10 , pp. 1249-56
    • Bruinsma, K.1    Taren, D.L.2
  • 19
    • 0006704184 scopus 로고
    • Aroma-chology: A status review
    • Jellinek JS. Aroma-chology: a status review. Perfum Flavor 1994;19:25-49
    • (1994) Perfum Flavor , vol.19 , pp. 25-49
    • Jellinek, J.S.1
  • 20
    • 79955640798 scopus 로고    scopus 로고
    • Novel psychological and neurophysiological significance of beer aromas. Part i: Measurement of changes in human emotions during the smelling of hop and ester aromas using a measurement system for brainwaves
    • Kaneda H, Kojima H, Watari J. Novel psychological and neurophysiological significance of beer aromas. Part i: Measurement of changes in human emotions during the smelling of hop and ester aromas using a measurement system for brainwaves. J Am Soc Brew Chem 2011;69(2):67-74
    • (2011) J Am Soc Brew Chem , vol.69 , Issue.2 , pp. 67-74
    • Kaneda, H.1    Kojima, H.2    Watari, J.3
  • 21
    • 79955595425 scopus 로고    scopus 로고
    • Novel psychological and neurophysiological significance of beer aromas. Part ii: Effects of beer aromas on brainwaves related to changes in human emotions
    • Kaneda H, Kojima H, Watari J. Novel psychological and neurophysiological significance of beer aromas. Part ii: Effects of beer aromas on brainwaves related to changes in human emotions. J Am Soc Brew Chem 2011;69(2):75-80
    • J Am Soc Brew Chem 2011 , vol.69 , Issue.2 , pp. 75-80
    • Kaneda, H.1    Kojima, H.2    Watari, J.3
  • 22
    • 84862192766 scopus 로고    scopus 로고
    • Chembl: A large-scale bioactivity database for drug discovery
    • Published online: September, doi: 10.1093/nar/gkr777
    • Gaulton A, Bellis LJ, Bento AP, et al. Chembl: a large-scale bioactivity database for drug discovery. Nucleic Acids Res 2011. Published online: September 23, 2011; doi: 10.1093/nar/gkr777
    • (2011) Nucleic Acids Res , vol.23 , pp. 2011
    • Gaulton, A.1    Bellis, L.J.2    Bento, A.P.3
  • 23
    • 0038658852 scopus 로고    scopus 로고
    • The gras process
    • Burdock GA. The gras process. Food Tech 2003;57:17
    • (2003) Food Tech , vol.57 , pp. 17
    • Burdock, G.A.1
  • 24
    • 58149175157 scopus 로고    scopus 로고
    • Superscent - A database of flavors and scents
    • Dunkel M, Schmidt U, Struck S, et al. Superscent - a database of flavors and scents. Nucleic Acids Res 2009;37(Database):D291-D4
    • (2009) Nucleic Acids Res , vol.37 , Issue.DATABASE
    • Dunkel, M.1    Schmidt, U.2    Struck, S.3
  • 25
  • 26
    • 27144435943 scopus 로고    scopus 로고
    • In silico predictions of blood-brain barrier penetration: Considerations to "keep in mind"
    • DOI 10.1124/jpet.104.075705
    • Goodwin JT. In silico predictions of blood-brain barrier penetration: considerations to "keep in mind". J Pharmacol Exp Ther 2005;315(2):477-83 (Pubitemid 41500710)
    • (2005) Journal of Pharmacology and Experimental Therapeutics , vol.315 , Issue.2 , pp. 477-483
    • Goodwin, J.T.1    Clark, D.E.2
  • 27
    • 25844495011 scopus 로고    scopus 로고
    • Medicinal chemical properties of successful central nervous system drugs
    • DOI 10.1602/neurorx.2.4.541
    • Pajouhesh H, Lenz GR. Medicinal chemical properties of successful central nervous sytem drugs. NeuroRx 2005;2:541-53 (Pubitemid 41393264)
    • (2005) NeuroRx , vol.2 , Issue.4 , pp. 541-553
    • Pajouhesh, H.1    Lenz, G.R.2
  • 28
    • 0032714220 scopus 로고    scopus 로고
    • Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs
    • DOI 10.1023/A:1015040217741
    • Kelder J, Grootenhuis PDJ, Bayada DM, et al. Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs. Pharm Res 1999;16(10):1514-19 (Pubitemid 29510546)
    • (1999) Pharmaceutical Research , vol.16 , Issue.10 , pp. 1514-1519
    • Kelder, J.1    Grootenhuis, P.D.J.2    Bayada, D.M.3    Delbressine, L.P.C.4    Ploemen, J.-P.5
  • 31
    • 67650299761 scopus 로고    scopus 로고
    • Quantifying biogenic bias in screening libraries
    • Hert J, Irwin JJ, Laggner C, et al. Quantifying biogenic bias in screening libraries. Nat Chem Biol 2009;5(7):479-83
    • (2009) Nat Chem Biol , vol.5 , Issue.7 , pp. 479-83
    • Hert, J.1    Irwin, J.J.2    Laggner, C.3
  • 33
    • 0036662353 scopus 로고    scopus 로고
    • Using molecular equivalence numbers to visually explore structural features that distinguish chemical libraries
    • DOI 10.1021/ci025535l
    • Xu YJ, Johnson M. Using molecular equivalence numbers to visually explore structural features that distinguish chemical libraries. J Chem Inf Comput Sci 2002;42(4):912-26 (Pubitemid 35355241)
    • (2002) Journal of Chemical Information and Computer Sciences , vol.42 , Issue.4 , pp. 912-926
    • Xu, Y.-J.1    Johnson, M.2
  • 35
    • 0037330091 scopus 로고    scopus 로고
    • A double-blind, placebo-controlled trial of the safety and efficacy of selegiline transdermal system without dietary restrictions in patients with major depressive disorder
    • Amsterdam JD. A double-blind, placebo-controlled trial of the safety and efficacy of selegline transdermal system without dietary restriction in patients with major depressive disorder. J Clin Psychiatry 2003;64(2):208-14 (Pubitemid 36268325)
    • (2003) Journal of Clinical Psychiatry , vol.64 , Issue.2 , pp. 208-214
    • Amsterdam, J.D.1
  • 37
    • 78049530845 scopus 로고    scopus 로고
    • Potentiation of ligand binding through cooperative effects in monoamine oxidase B
    • Bonivento D, Milczek EM, McDonald GR, et al. Potentiation of ligand binding through cooperative effects in monoamine oxidase B. J Biol Chem 2010;285(47):36849-56
    • (2010) J Biol Chem , vol.285 , Issue.47 , pp. 36849-36856
    • Bonivento, D.1    Milczek, E.M.2    McDonald, G.R.3
  • 38
    • 79953279070 scopus 로고    scopus 로고
    • Exploration of new scaffolds as potential mao-A inhibitors using pharmacophore and 3D-QSAR based in silico screening
    • Shelke SM, Bhosale SH, Dash RC, et al. Exploration of new scaffolds as potential mao-a inhibitors using pharmacophore and 3D-QSAR based in silico screening. Bioorg Med Chem Lett 2011;21(8):2419-24
    • (2011) Bioorg Med Chem Lett , vol.21 , Issue.8 , pp. 2419-2424
    • Shelke, S.M.1    Bhosale, S.H.2    Dash, R.C.3
  • 41
    • 79953234218 scopus 로고    scopus 로고
    • Crystal structure of metarhodopsin ii
    • Choe HW, Kim YJ, Park JH, et al. Crystal structure of metarhodopsin ii. Nature 2011;471(7340):651-U137
    • (2011) Nature , vol.471 , Issue.7340
    • Choe, H.W.1    Kim, Y.J.2    Park, J.H.3
  • 42
    • 38749131545 scopus 로고    scopus 로고
    • New G-protein-coupled receptor crystal structures: Insights and limitations
    • Kobilka B, Schertler GFX. New G-protein-coupled receptor crystal structures: insights and limitations. Trends Pharmacol Sci 2008;29(2):79-83
    • (2008) Trends Pharmacol Sci , vol.29 , Issue.2 , pp. 79-83
    • Kobilka, B.1    Schertler, G.F.X.2
  • 43
    • 56749103466 scopus 로고    scopus 로고
    • The 2.6 angstrom crystal structure of a human a(2a) adenosine receptor bound to an antagonist
    • Jaakola VP, Griffith MT, Hanson MA, et al. The 2.6 angstrom crystal structure of a human a(2a) adenosine receptor bound to an antagonist. Science 2008;322(5905):1211-17
    • (2008) Science , vol.322 , Issue.5905 , pp. 1211-17
    • Jaakola, V.P.1    Griffith, M.T.2    Hanson, M.A.3
  • 44
    • 33845505655 scopus 로고    scopus 로고
    • Curvature and Hydrophobic forces drive oligomerization and modulate activity of rhodopsin in membranes
    • DOI 10.1529/biophysj.106.082776
    • Botelho AV, Huber T, Sakmar TP, Brown MF. Curvature and hydrophobic forces drive oligomerization and modulate activity of rhodopsin in membranes. Biophys J 2006;91(12):4464-77 (Pubitemid 44911035)
    • (2006) Biophysical Journal , vol.91 , Issue.12 , pp. 4464-4477
    • Botelho, A.V.1    Huber, T.2    Sakmar, T.P.3    Brown, M.F.4
  • 45
    • 34548495357 scopus 로고    scopus 로고
    • Dynamic structure of retinylidene ligand of rhodopsin probed by molecular simulations
    • DOI 10.1016/j.jmb.2007.06.047, PII S002228360700842X
    • Lau PW, Grossfield A, Feller SE, et al. Dynamic structure of retinylidene ligand of rhodopsin probed by molecular simulations. J Mol Biol 2007;372(4):906-17 (Pubitemid 47371253)
    • (2007) Journal of Molecular Biology , vol.372 , Issue.4 , pp. 906-917
    • Lau, P.-W.1    Grossfield, A.2    Feller, S.E.3    Pitman, M.C.4    Brown, M.F.5
  • 46
    • 47049084133 scopus 로고    scopus 로고
    • Internal hydration increases during activation of the G-protein-coupled receptor rhodopsin
    • Grossfield A, Pitman MC, Feller SE, et al. Internal hydration increases during activation of the G-protein-coupled receptor rhodopsin. J Mol Biol 2008;381(2):478-86
    • (2008) J Mol Biol , vol.381 , Issue.2 , pp. 478-86
    • Grossfield, A.1    Pitman, M.C.2    Feller, S.E.3
  • 48
    • 72949087747 scopus 로고    scopus 로고
    • Molecular modeling and docking studies of human 5-hydroxytryptamine 2A (5-HT2a) receptor for the identification of hotspots for ligand binding
    • Kanagarajadurai K, Malini M, Bhattacharya A, et al. Molecular modeling and docking studies of human 5-hydroxytryptamine 2A (5-HT2a) receptor for the identification of hotspots for ligand binding. Mol BioSyst 2009;5(12):1877-88
    • (2009) Mol BioSyst , vol.5 , Issue.12 , pp. 1877-88
    • Kanagarajadurai, K.1    Malini, M.2    Bhattacharya, A.3
  • 49
    • 79952125277 scopus 로고    scopus 로고
    • Predicted structures and dynamics for agonists and antagonists bound to serotonin 5-HT2b and 5-HT2c receptors
    • Kim SK, Li YY, Abrol R, et al. Predicted structures and dynamics for agonists and antagonists bound to serotonin 5-HT2b and 5-HT2c receptors. J Chem Inf Model 2011;51(2):420-33
    • J Chem Inf Model 2011 , vol.51 , Issue.2 , pp. 420-33
    • Kim, S.K.1    Li, Y.Y.2    Abrol, R.3
  • 50
    • 0023645034 scopus 로고
    • Hydrophobicity scales and computational techniques for detecting amphipathic structures in proteins
    • Cornette JL, Cease KB, Margalit H, et al. Hydrophobicity scales and computational techniques for detecting amphipathic structures in proteins. J Mol Biol 1987;195(3):659-85
    • (1987) J Mol Biol , vol.195 , Issue.3 , pp. 659-85
    • Cornette, J.L.1    Cease, K.B.2    Margalit, H.3
  • 52
    • 0036790954 scopus 로고    scopus 로고
    • Prediction of structure and function of G protein-coupled receptors
    • Vaidehi N, Floriano WB, Trabanino R, et al. Prediction of structure and function of G protein-coupled receptors. Proc Natl Acad Sci USA 2002;99(20):12622-7
    • (2002) Proc Natl Acad Sci USA , vol.99 , Issue.20 , pp. 12622-7
    • Vaidehi, N.1    Floriano, W.B.2    Trabanino, R.3
  • 53
    • 77349102450 scopus 로고    scopus 로고
    • Synthesis and pharmacological evaluation of new 5-(cyclo)alkyl-5- phenyl- and 5-spiroimidazolidine- 2,4-dione derivatives. Novel 5-ht1a receptor agonist with potential antidepressant and anxiolytic activity
    • Czopek A, Byrtus H, Kolaczkowski M, et al. Synthesis and pharmacological evaluation of new 5-(cyclo)alkyl-5- phenyl- and 5-spiroimidazolidine- 2,4-dione derivatives. Novel 5-ht1a receptor agonist with potential antidepressant and anxiolytic activity. Eur J Med Chem 2010;45(4):1295-303
    • Eur J Med Chem 2010 , vol.45 , Issue.4 , pp. 1295-303
    • Czopek, A.1    Byrtus, H.2    Kolaczkowski, M.3
  • 55
    • 80054795187 scopus 로고    scopus 로고
    • GPCR agonist binding revealed by modeling and crystallography
    • Katritch V, Abagyan R. GPCR agonist binding revealed by modeling and crystallography. Trends Pharmacol Sci 2011;32:637-43
    • (2011) Trends Pharmacol Sci , vol.32 , pp. 637-43
    • Katritch, V.1    Abagyan, R.2
  • 56
    • 67349282342 scopus 로고    scopus 로고
    • Antidepressant specificity of serotonin transporter suggested by three leut-ssri structures
    • Zhou Z, Zhen J, Karpowich NK, et al. Antidepressant specificity of serotonin transporter suggested by three leut-ssri structures. Nat Struct Mol Biol 2009;16(6):652-U96
    • (2009) Nat Struct Mol Biol , vol.16 , Issue.6
    • Zhou, Z.1    Zhen, J.2    Karpowich, N.K.3
  • 57
    • 0035195373 scopus 로고    scopus 로고
    • A putative three-dimensional arrangement of the human serotonin transporter transmembrane helices: A tool to aid experimental studies
    • DOI 10.1016/S1093-3263(01)00112-7, PII S1093326301001127
    • Ravna AW, Edvardsen O. A putative three-dimensional arrangement of the human serotonin transporter transmembrane helices: a tool to aid experimental studies. J Mol Graph Model 2001;20(2):133-44 (Pubitemid 33135510)
    • (2001) Journal of Molecular Graphics and Modelling , vol.20 , Issue.2 , pp. 133-144
    • Ravna, A.W.1    Edvardsen, O.2
  • 58
    • 65649109333 scopus 로고    scopus 로고
    • Location of the antidepressant binding site in the serotonin transporter. Importance of Ser-438 in recognition of citalopram and tricyclic antidepressants
    • Andersen J, Taboureau O, Hansen KB, et al. Location of the antidepressant binding site in the serotonin transporter. Importance of Ser-438 in recognition of citalopram and tricyclic antidepressants. J Biol Chem 2009;284(15):10276-84
    • (2009) J Biol Chem , vol.284 , Issue.15 , pp. 10276-84
    • Andersen, J.1    Taboureau, O.2    Hansen, K.B.3
  • 59
    • 77950887681 scopus 로고    scopus 로고
    • Binding and orientation of tricyclic antidepressants within the central substrate site of the human serotonin transporter
    • Sinning S, Musgaard M, Jensen M, et al. Binding and orientation of tricyclic antidepressants within the central substrate site of the human serotonin transporter. J Biol Chem 2010;285(11):8363-74
    • (2010) J Biol Chem , vol.285 , Issue.11 , pp. 8363-74
    • Sinning, S.1    Musgaard, M.2    Jensen, M.3
  • 60
    • 68949176654 scopus 로고    scopus 로고
    • Structure and localisation of drug binding sites on neurotransmitter transporters
    • Ravna AW, Sylte I, Dahl SG. Structure and localisation of drug binding sites on neurotransmitter transporters. J Mol Model 2009;15(10):1155-64
    • (2009) J Mol Model , vol.15 , Issue.10 , pp. 1155-64
    • Ravna, A.W.1    Sylte, I.2    Dahl, S.G.3
  • 61
    • 24644470065 scopus 로고    scopus 로고
    • --dependent neurotransmitter transporters
    • DOI 10.1038/nature03978
    • Yamashita A, Singh SK, Kawate T, et al. Crystal structure of a bacterial homologue of na+/cl-dependent neurotransmitter transporters. Nature 2005;437(7056):215-23 (Pubitemid 41294479)
    • (2005) Nature , vol.437 , Issue.7056 , pp. 215-223
    • Yamashita, A.1    Singh, S.K.2    Kawate, T.3    Jin, Y.4    Gouaux, E.5
  • 62
    • 36549031819 scopus 로고    scopus 로고
    • How dopamine transporter interacts with dopamine: Insights from molecular modeling and simulation
    • DOI 10.1529/biophysj.107.110924
    • Huang X, Zhan CG. How dopamine transporter interacts with dopamine: insights from molecular modeling and simulation. Biophys J 2007;93:3627-39 (Pubitemid 350190825)
    • (2007) Biophysical Journal , vol.93 , Issue.10 , pp. 3627-3639
    • Huang, X.1    Zhan, C.-G.2
  • 63
    • 2542633585 scopus 로고    scopus 로고
    • Synthesis, molecular modeling, and biological studies of novel piperidine-based analogues of cocaine: Evidence of unfavorable interactions proximal to the 3α-position of the piperidine ring
    • DOI 10.1021/jm0303296
    • Petukhov PA, Zhang JR, Wang CZ, et al. Synthesis, molecular modeling, and biological studies of novel piperidine-based analogues of cocaine: evidence of unfavorable interactions proximal to the 3 alpha-position of the piperidine ring. J Med Chem 2004;47(12):3009-18 (Pubitemid 38702698)
    • (2004) Journal of Medicinal Chemistry , vol.47 , Issue.12 , pp. 3009-3018
    • Petukhov, P.A.1    Zhang, J.2    Wang, C.Z.3    Ye, Y.P.4    Johnson, K.M.5    Kozikowski, A.P.6
  • 65
    • 33745865926 scopus 로고    scopus 로고
    • Further structural exploration of trisubstituted asymmetric pyran derivatives (2S,4R,5R)-2-benzhydryl-5-benzylamino-tetrahydropyran-4-ol and their corresponding disubstituted (3S,6S) pyran derivatives: A proposed pharmacophore model for high-affinity interaction with the dopamine, serotonin, and norepinephrine transporters
    • DOI 10.1021/jm0601699
    • Zhang SJ, Fernandez F, Hazeldine S, et al. Further structural exploration of trisubstituted asymmetric pyran derivatives (2S,4R,5R)-2-benzhydryl-5- benzylamino-tetrahydropyran-4-ol and their corresponding disubstituted (3S,6S) pyran derivatives: a proposed pharmacophore model for high-affinity interaction with the dopamine, serotonin, and norepinephrine transporters. J Med Chem 2006;49(14):4239-47 (Pubitemid 44036667)
    • (2006) Journal of Medicinal Chemistry , vol.49 , Issue.14 , pp. 4239-4247
    • Zhang, S.1    Fernandez, F.2    Hazeldine, S.3    Deschamps, J.4    Zhen, J.5    Reith, M.E.A.6    Dutta, A.K.7
  • 66
    • 80053327464 scopus 로고    scopus 로고
    • Multi-target structure activity relationships characterized by activity-difference maps and consensus similarity measure
    • Medina-Franco JL, Yongye AB, Perez-Villanueva J, et al. Multi-target structure activity relationships characterized by activity-difference maps and consensus similarity measure. J Chem Inf Model 2011;51(9):2427-39
    • (2011) J Chem Inf Model , vol.51 , Issue.9 , pp. 2427-39
    • Medina-Franco, J.L.1    Yongye, A.B.2    Perez-Villanueva, J.3
  • 68
    • 74049133612 scopus 로고    scopus 로고
    • Optimal assignment methods for ligand-based virtual screening
    • Jahn A, Hinselmann G, Fechner N, Zell A. Optimal assignment methods for ligand-based virtual screening. J Chem 2009;1:14
    • (2009) J Chem , vol.1 , pp. 14
    • Jahn, A.1    Hinselmann, G.2    Fechner, N.3    Zell, A.4
  • 69
    • 30844443282 scopus 로고    scopus 로고
    • Molecular similarity and diversity in chemoinformatics: From theory to applications
    • DOI 10.1007/s11030-006-8697-1
    • Maldonado AG, Doucet JP, Petitjean M, Fan B-T. Molecular similarity and diversity in chemoinformatics: From theory to applications. Mol Divers 2006;1039:39-79 (Pubitemid 43102376)
    • (2006) Molecular Diversity , vol.10 , Issue.1 , pp. 39-79
    • Maldonado, A.G.1    Doucet, J.P.2    Petitjean, M.3    Fan, B.-T.4
  • 71
    • 77950058867 scopus 로고    scopus 로고
    • The development and validation of a novel virtual screening cascade protocol to identify potential serotonin 5-HT7r antagonists
    • Kurczab R, Nowak M, Chilmonczyk Z, et al. The development and validation of a novel virtual screening cascade protocol to identify potential serotonin 5-HT7r antagonists. Bioorg Med Chem Lett 2010;20(8):2465-8
    • (2010) Bioorg Med Chem Lett , vol.20 , Issue.8 , pp. 2465-8
    • Kurczab, R.1    Nowak, M.2    Chilmonczyk, Z.3
  • 72
    • 77649220192 scopus 로고    scopus 로고
    • Current trends in ligand-based virtual screening: Molecular representations, data mining methods, new application areas, and performance evaluation
    • Geppert H, Vogt M, Bajorath J Jr. Current trends in ligand-based virtual screening: Molecular representations, data mining methods, new application areas, and performance evaluation. J Chem Inf Model 2010;50(2):205-16
    • (2010) J Chem Inf Model , vol.50 , Issue.2 , pp. 205-16
    • Geppert, H.1    Vogt, M.2    Bajorath Jr., J.3
  • 73
    • 41049113277 scopus 로고    scopus 로고
    • Hierarchical structure-based virtual screening for drug design
    • Miteva M. Hierarchical structure-based virtual screening for drug design. Biotechnol Biotechnol Equine 2008;22:634-8 (Pubitemid 351422067)
    • (2008) Biotechnology and Biotechnological Equipment , vol.22 , Issue.1 , pp. 634-638
    • Miteva, M.1
  • 74
    • 66149105428 scopus 로고    scopus 로고
    • Beyond the virtual screening paradigm: Structure-based searching for new lead compounds
    • Schlosser J, Rarey M. Beyond the virtual screening paradigm: structure-based searching for new lead compounds. J Chem Inf Model 2009;49:800-9
    • (2009) J Chem Inf Model , vol.49 , pp. 800-9
    • Schlosser, J.1    Rarey, M.2
  • 75
    • 79952484009 scopus 로고    scopus 로고
    • Development of selective and reversible pyrazoline based MAO-B inhibitors: Virtual screening, synthesis and biological evaluation
    • Mishra N, Sasmal D. Development of selective and reversible pyrazoline based MAO-B inhibitors: virtual screening, synthesis and biological evaluation. Bioorg Med Chem Lett 2011;21(7):1969-73
    • (2011) Bioorg Med Chem Lett , vol.21 , Issue.7 , pp. 1969-1973
    • Mishra, N.1    Sasmal, D.2
  • 76
    • 32344446616 scopus 로고    scopus 로고
    • A qsar model for in silico screening of MAO-A inhibitors. Prediction, syn
    • thesis, and biological assay of novel coumarins
    • Santana L, Uriarte E, Gonzalez-Diaz H, et al. A qsar model for in silico screening of MAO-A inhibitors. Prediction, synthesis, and biological assay of novel coumarins. J Med Chem 2006;49:1149-56
    • (2006) J Med Chem , vol.49 , pp. 1149-1156
    • Santana, L.1    Uriarte, E.2    Gonzalez-Diaz, H.3
  • 77
    • 70349820343 scopus 로고    scopus 로고
    • Application of rough set theory to high throughput screening data for rational selection of lead compounds
    • Koyama M, Hasegawa K, Arakawa M, Funatsu K. Application of rough set theory to high throughput screening data for rational selection of lead compounds. Chem Bio Inf J 2008;8:85-95
    • (2008) Chem Bio Inf J , vol.8 , pp. 85-95
    • Koyama, M.1    Hasegawa, K.2    Arakawa, M.3    Funatsu, K.4
  • 78
    • 66449114449 scopus 로고    scopus 로고
    • Identification of novel serotonin 2C receptor ligands by sequential virtual screening
    • Ahmed A, Choo H, Cho YS, et al. Identification of novel serotonin 2C receptor ligands by sequential virtual screening. Bioorg Med Chem 2009;17:4559-68
    • (2009) Bioorg Med Chem , vol.17 , pp. 4559-4568
    • Ahmed, A.1    Choo, H.2    Cho, Y.S.3
  • 79
    • 40649084840 scopus 로고    scopus 로고
    • Pharmacophore design and database searching for selective monoamine neurotransmitter transporter ligands
    • DOI 10.1016/j.jmgm.2007.10.003, PII S1093326307001519
    • MacDougall IJA, Griffith R. Pharmacophore design and database searching for selective monoamine neurotransmitter transporter ligands. J Mol Graph Model 2008;26(7):1113-24 (Pubitemid 351374850)
    • (2008) Journal of Molecular Graphics and Modelling , vol.26 , Issue.7 , pp. 1113-1124
    • MacDougall, I.J.A.1    Griffith, R.2
  • 80
    • 68249090529 scopus 로고    scopus 로고
    • The marine natural-derived inhibitors of glycogen synthase kinase-3beta phenylmethylene hydantoins: In vitro and in vivo activities and pharmacophore modeling
    • Khanfar Ma, Asal BA, Mudit M, et al. The marine natural-derived inhibitors of glycogen synthase kinase-3beta phenylmethylene hydantoins: in vitro and in vivo activities and pharmacophore modeling. Bioorg Med Chem 2009;17:6032-9
    • (2009) Bioorg Med Chem , vol.17 , pp. 6032-9
    • Khanfar, M.A.1    Asal, B.A.2    Mudit, M.3
  • 81
    • 57749094583 scopus 로고    scopus 로고
    • Identification of small molecules that inhibit GSK-3beta through virtual screening
    • Kang NS, Lee GN, Kim CH, et al. Identification of small molecules that inhibit GSK-3beta through virtual screening. Bioorg Med Chem Lett 2009;19:533-7
    • (2009) Bioorg Med Chem Lett , vol.19 , pp. 533-7
    • Kang, N.S.1    Lee, G.N.2    Kwon, C.H.3
  • 82
    • 64249091873 scopus 로고    scopus 로고
    • Fragment and knowledge-based design of selective GSK-3beta inhibitors using virtual screening models
    • Vadivelan S, Sinha BN, Tajne S, Jagarlapudi SaRP. Fragment and knowledge-based design of selective GSK-3beta inhibitors using virtual screening models. Eur J Med Chem 2009;44:2361-71
    • (2009) Eur J Med Chem , vol.44 , pp. 2361-71
    • Vadivelan, S.1    Sinha, B.N.2    Tajne, S.3    Jagarlapudi, S.A.R.P.4
  • 83
    • 33244481311 scopus 로고    scopus 로고
    • Screening for new antidepressant leads of multiple activities by support vector machines
    • DOI 10.1021/ci050301y
    • Lepp Z, Kinoshita T, Chuman H. Screening for new antidepressant leads of multiple activities by support vector machines. J Chem Inf Model 2006;46:158-67 (Pubitemid 43282111)
    • (2006) Journal of Chemical Information and Modeling , vol.46 , Issue.1 , pp. 158-167
    • Lepp, Z.1    Kinoshita, T.2    Chuman, H.3
  • 84
    • 77949489371 scopus 로고    scopus 로고
    • Synthesis and pharmacological evaluation of novel fused thiophene derivatives as 5-HT2a receptor antagonists: Molecular modeling study
    • El-Kerdawy MM, El-Bendary ER, Abdel-Aziz AAM, et al. Synthesis and pharmacological evaluation of novel fused thiophene derivatives as 5-HT2a receptor antagonists: Molecular modeling study. Eur J Med Chem 2010;45(5):1805-20
    • (2010) Eur J Med Chem , vol.45 , Issue.5 , pp. 1805-1820
    • El-Kerdawy, M.M.1    El-Bendary, E.R.2    Abdel-Aziz, A.A.M.3
  • 86
    • 77649189967 scopus 로고    scopus 로고
    • Pharmacophore-based 3D QSAR studies on a series of high affinity 5-HT1a receptor ligands
    • Weber KC, Salum LB, Honorio KM, et al. Pharmacophore-based 3D QSAR studies on a series of high affinity 5-HT1a receptor ligands. Eur J Med Chem 2010;45(4):1508-14
    • (2010) Eur J Med Chem , vol.45 , Issue.4 , pp. 1508-14
    • Weber, K.C.1    Salum, L.B.2    Honorio, K.M.3
  • 87
    • 46449097898 scopus 로고    scopus 로고
    • Qsar study on dual 5-HT1a and 5-HT1b antagonists: An insight into the structural requirement for antidepressant activity
    • Dessalew N. Qsar study on dual 5-HT1a and 5-HT1b antagonists: an insight into the structural requirement for antidepressant activity. Arch Pharm 2008;341(5):314-22
    • (2008) Arch Pharm , vol.341 , Issue.5 , pp. 314-22
    • Dessalew, N.1
  • 88
    • 80053295985 scopus 로고    scopus 로고
    • Discovery of novel selective serotonin reuptake inhibitors through development of a protein-based pharmacophore
    • Manepalli S, Geffert LM, Surratt CK, Madura JD. Discovery of novel selective serotonin reuptake inhibitors through development of a protein-based pharmacophore. J Chem Inf Model 2011;51(9):2417-26
    • (2011) J Chem Inf Model , vol.51 , Issue.9 , pp. 2417-26
    • Manepalli, S.1    Geffert, L.M.2    Surratt, C.K.3    Madura, J.D.4
  • 89
    • 76249105122 scopus 로고    scopus 로고
    • Mutational mapping and modeling of the binding site for (s)-citalopram in the human serotonin transporter
    • Andersen J, Olsen L, Hansen KB, et al. Mutational mapping and modeling of the binding site for (s)-citalopram in the human serotonin transporter. J Biol Chem 2010;285(3):2051-63
    • J Biol Chem 2010 , vol.285 , Issue.3 , pp. 2051-63
    • Andersen, J.1    Olsen, L.2    Hansen, K.B.3
  • 90
    • 79551598571 scopus 로고    scopus 로고
    • The substrate-driven transition to an inward-facing conformation in the functional mechanism of the dopamine transporter
    • Shan J, Javitch JA, Shi L, Weinstein H. The substrate-driven transition to an inward-facing conformation in the functional mechanism of the dopamine transporter. PLoS ONE 2011;6(1):e16350
    • (2011) PLoS ONE , vol.6 , Issue.1
    • Shan, J.1    Javitch, J.A.2    Shi, L.3    Weinstein, H.4
  • 91
    • 46049086729 scopus 로고    scopus 로고
    • The binding sites for cocaine and dopamine in the dopamine transporter overlap
    • Beuming T, Kniazeff J, Bergmann ML, et al. The binding sites for cocaine and dopamine in the dopamine transporter overlap. Nat Neurosci 2008;11(7):780-9
    • (2008) Nat Neurosci , vol.11 , Issue.7 , pp. 780-9
    • Beuming, T.1    Kniazeff, J.2    Bergmann, M.L.3
  • 92
    • 79957808687 scopus 로고    scopus 로고
    • Interaction of tyrosine 151 in norepinephrine transporter with the 2beta group of cocaine analog RTI-113
    • Hill ER, Huang X, Zhan CG, et al. Interaction of tyrosine 151 in norepinephrine transporter with the 2beta group of cocaine analog RTI-113. Neuropharmacology 2011;61(1-2):112-20
    • (2011) Neuropharmacology , vol.61 , Issue.1-2 , pp. 112-20
    • Hill, E.R.1    Huang, X.2    Zhan, C.G.3
  • 93
    • 80053167954 scopus 로고    scopus 로고
    • Structure-based discovery of prescription drugs that interact with the norepinephrine transporter NET
    • Schlessinger A, Geier E, Fan H, et al. Structure-based discovery of prescription drugs that interact with the norepinephrine transporter, NET. Proc Natl Acad Sci USA 2011;108(38):15810-15
    • (2011) Proc Natl Acad Sci USA , vol.108 , Issue.38 , pp. 15810-15
    • Schlessinger, A.1    Geier, E.2    Fan, H.3
  • 94
    • 77954753254 scopus 로고    scopus 로고
    • Interaction of selective serotonin reuptake inhibitors with neuronal nicotinic acetylcholine receptors
    • Arias HR, Feuerbach D, Targowska-Duda KM, et al. Interaction of selective serotonin reuptake inhibitors with neuronal nicotinic acetylcholine receptors. Biochemistry (Mosc) 2010;49(27):5734-42
    • (2010) Biochemistry (Mosc) , vol.49 , Issue.27 , pp. 5734-42
    • Arias, H.R.1    Feuerbach, D.2    Targowska-Duda, K.M.3
  • 95
    • 77249089718 scopus 로고    scopus 로고
    • Different interaction between tricyclic antidepressants and mecamylamine with the human alpha3beta4 nicotinic acetylcholine receptor ion channel
    • Arias HR, Targowska-Duda KM, Feuerbach D, et al. Different interaction between tricyclic antidepressants and mecamylamine with the human alpha3beta4 nicotinic acetylcholine receptor ion channel. Neurochem Int 2010;56(4):642-9
    • (2010) Neurochem Int , vol.56 , Issue.4 , pp. 642-9
    • Arias, H.R.1    Targowska-Duda, K.M.2    Feuerbach, D.3
  • 96
    • 55749104893 scopus 로고    scopus 로고
    • Identifying the binding site(s) for antidepressants on the torpedo nicotinic acetylcholine receptor: [3H]2-azidoimipramine photolabeling and molecular dynamics studies
    • Sanghvi M, Hamouda AK, Jozwiak K, et al. Identifying the binding site(s) for antidepressants on the torpedo nicotinic acetylcholine receptor: [3H]2-azidoimipramine photolabeling and molecular dynamics studies. Biochim Biophys Acta 2008;1778(12):2690-9
    • (2008) Biochim Biophys Acta , vol.1778 , Issue.12 , pp. 2690-9
    • Sanghvi, M.1    Hamouda, A.K.2    Jozwiak, K.3
  • 97
    • 56749170908 scopus 로고    scopus 로고
    • Dihydropyrrole 2,3-d pyridine derivatives as novel corticotropin- releasing factor-1 antagonists: Mapping of the receptor binding pocket by in silico docking studies
    • Di Fabio R, Arban R, Bernasconi G, et al. Dihydropyrrole 2,3-d pyridine derivatives as novel corticotropin-releasing factor-1 antagonists: Mapping of the receptor binding pocket by in silico docking studies. J Med Chem 2008;51(22):7273-86
    • (2008) J Med Chem , vol.51 , Issue.22 , pp. 7273-86
    • Di Fabio, R.1    Arban, R.2    Bernasconi, G.3
  • 99
    • 73449099919 scopus 로고    scopus 로고
    • 3D-QSAR study of corticotropin-releasing factor 1 antagonists and pharmacophore-based drug design
    • Ye Y, Liao Q, Wei J, Gao Q. 3D-QSAR study of corticotropin-releasing factor 1 antagonists and pharmacophore-based drug design. Neurochem Int 2010;56(1):107-17
    • (2010) Neurochem Int , vol.56 , Issue.1 , pp. 107-17
    • Ye, Y.1    Liao, Q.2    Wei, J.3    Gao, Q.4
  • 100
    • 77953409458 scopus 로고    scopus 로고
    • Molecular docking studies of L-name with the neuronal nitric oxide synthase
    • Chaudhari UP, Trivedi ND, Patil RRS, Banerjee S. Molecular docking studies of L-name with the neuronal nitric oxide synthase. Int J Chem Tech Res 2010;2:122-8
    • (2010) Int J Chem Tech Res , vol.2 , pp. 122-8
    • Chaudhari, U.P.1    Trivedi, N.D.2    Rrs, P.3    Banerjee, S.4
  • 101
    • 78149283474 scopus 로고    scopus 로고
    • 3D-QSAR homology modeling and molecular docking studies on spiropiperidines analogues as agonists of nociceptin/orphanin FQ receptor
    • Liu M, He L, Hu X, et al. 3D-QSAR, homology modeling, and molecular docking studies on spiropiperidines analogues as agonists of nociceptin/orphanin FQ receptor. Bioorg Med Chem Lett 2010;20(23):7004-10
    • (2010) Bioorg Med Chem Lett , vol.20 , Issue.23 , pp. 7004-10
    • Liu, M.1    He, L.2    Hu, X.3
  • 102
    • 66849091683 scopus 로고    scopus 로고
    • Mutational and in silico analyses for antidepressant block of astroglial inward-rectifier Kir4.1 channel
    • Furutani K, Ohno Y, Inanobe A, et al. Mutational and in silico analyses for antidepressant block of astroglial inward-rectifier Kir4.1 channel. Mol Pharmacol 2009;75(6):1287-95
    • (2009) Mol Pharmacol , vol.75 , Issue.6 , pp. 1287-95
    • Furutani, K.1    Ohno, Y.2    Inanobe, A.3
  • 104
    • 34250892426 scopus 로고    scopus 로고
    • 3 antagonists
    • DOI 10.1002/qsar.200610144
    • Narkhede SS, Degani MS. Pharmacophore refinement and 3D-QSAR studies of histamine H3 antagonists. QSAR Comb Sci 2007;26(6):744-53 (Pubitemid 46984720)
    • (2007) QSAR and Combinatorial Science , vol.26 , Issue.6 , pp. 744-753
    • Narkhede, S.S.1    Degani, M.S.2
  • 106
    • 77955432319 scopus 로고    scopus 로고
    • Synthesis, antidepressant evaluation and qsar studies of novel 2-(5H-[1,2,4]triazino[5,6-b] indol-3-ylthio)-n-(substituted phenyl) acetamides
    • Shelke SM, Bhosale SH. Synthesis, antidepressant evaluation and qsar studies of novel 2-(5H-[1,2,4]triazino[5,6-b] indol-3-ylthio)-n-(substituted phenyl) acetamides. Bioorg Med Chem Lett 2010;20(15):4661-4
    • (2010) Bioorg Med Chem Lett , vol.20 , Issue.15 , pp. 4661-4664
    • Shelke, S.M.1    Bhosale, S.H.2
  • 107
    • 54949110164 scopus 로고    scopus 로고
    • QSRR study of psychiatric drugs using classification and regression trees combined with adaptive neuro-ruzzy inference system
    • Jalali-Heravi M, Shahbazikhah P, Ghadiri-Bidhendi A. QSRR study of psychiatric drugs using classification and regression trees combined with adaptive neuro-ruzzy inference system. QSRR Comb Sci 2008;27(6):729-39
    • (2008) QSRR Comb Sci , vol.27 , Issue.6 , pp. 729-39
    • Jalali-Heravi, M.1    Shahbazikhah, P.2    Ghadiri-Bidhendi, A.3


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