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Volumn 8, Issue , 2010, Pages 103-125

3D-QSAR – Applications, recent advances, and limitations

Author keywords

3D QSAR; AFMoC; CoMFA; CoMSIA; GRID GLOPE; Receptor based QSAR

Indexed keywords


EID: 85073163643     PISSN: 25424491     EISSN: 25424483     Source Type: Book Series    
DOI: 10.1007/978-1-4020-9783-6_4     Document Type: Chapter
Times cited : (24)

References (118)
  • 1
    • 0033529045 scopus 로고    scopus 로고
    • A program for rapidly producing pharmacophori-cally relevent molecular superpositions
    • Miller MD, Sheridan RP, Kearsley SK (1999) A program for rapidly producing pharmacophori-cally relevent molecular superpositions. J Med Chem 42:1505–1514
    • (1999) J Med Chem , vol.42 , pp. 1505-1514
    • Miller, M.D.1    Sheridan, R.P.2    Kearsley, S.K.3
  • 2
    • 0034065350 scopus 로고    scopus 로고
    • Computational methods for the structural alignment of molecules
    • Lemmen C, Lengauer T (2000) Computational methods for the structural alignment of molecules. J Comput-Aided Mol Des 14:215–232
    • (2000) J Comput-Aided Mol Des , vol.14 , pp. 215-232
    • Lemmen, C.1    Lengauer, T.2
  • 3
    • 0842325913 scopus 로고    scopus 로고
    • Ligand-based structural hypotheses for virtual screening
    • Jain AN (2004) Ligand-based structural hypotheses for virtual screening. J Med Chem 47:947–961
    • (2004) J Med Chem , vol.47 , pp. 947-961
    • Jain, A.N.1
  • 5
    • 0030771347 scopus 로고    scopus 로고
    • QSAR and 3D QSAR in drug design
    • Kubinyi H (1997) QSAR and 3D QSAR in drug design. Drug Discov Today 2:457–467
    • (1997) Drug Discov Today , vol.2 , pp. 457-467
    • Kubinyi, H.1
  • 6
    • 0023751431 scopus 로고
    • Comparative molecular field analysis (CoMFA) 1. Effect of shape on binding of steroids to carrier proteins
    • Cramer RD III, Patterson DE, Bunce JD (1988) Comparative molecular field analysis (CoMFA) 1. Effect of shape on binding of steroids to carrier proteins. J Am Chem Soc 110:5959–5967
    • (1988) J am Chem Soc , vol.110 , pp. 5959-5967
    • Cramer, R.D.1    Patterson, D.E.2    Bunce, J.D.3
  • 8
    • 0027397374 scopus 로고
    • On the prediction of binding properties of drug molecules by comparative molecular field analysis
    • Klebe G, Abraham U (1993) On the prediction of binding properties of drug molecules by comparative molecular field analysis. J Med Chem 36:70–80
    • (1993) J Med Chem , vol.36 , pp. 70-80
    • Klebe, G.1    Abraham, U.2
  • 9
    • 0027944195 scopus 로고
    • Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity
    • Klebe G, Abraham U, Mietzner T (1994) Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity. J Med Chem 37:4130–4146
    • (1994) J Med Chem , vol.37 , pp. 4130-4146
    • Klebe, G.1    Abraham, U.2    Mietzner, T.3
  • 11
    • 0542427981 scopus 로고    scopus 로고
    • Recent progress in CoMFA methodology and related techniques
    • Norinder U (1998) Recent progress in CoMFA methodology and related techniques. Perspect Drug Discov Des 12:3–23
    • (1998) Perspect Drug Discov Des , vol.12 , pp. 3-23
    • Norinder, U.1
  • 13
    • 0034089732 scopus 로고    scopus 로고
    • QSAR and CoMFA: A perspective on the practical application to drug discovery
    • Podlogar BL, Ferguson DM (2000) QSAR and CoMFA: A perspective on the practical application to drug discovery. Drug Des Discov 1:4–12
    • (2000) Drug Des Discov , vol.1 , pp. 4-12
    • Podlogar, B.L.1    Ferguson, D.M.2
  • 14
    • 1442293369 scopus 로고    scopus 로고
    • Current state and perspectives of 3D QSAR
    • Akamatsu M (2002) Current state and perspectives of 3D QSAR. Curr Top Med Chem 2:1381–1394
    • (2002) Curr Top Med Chem , vol.2 , pp. 1381-1394
    • Akamatsu, M.1
  • 15
    • 0003476917 scopus 로고    scopus 로고
    • Ligand–protein interactions and molecular similarity. Kluwer/ESCOM, Dodrecht
    • Kubinyi H, Folkers G, Martin YC (eds) (1998) 3D QSAR in drug design. Ligand–protein interactions and molecular similarity. Kluwer/ESCOM, Dodrecht
    • (1998) 3D QSAR in Drug Design
    • Kubinyi, H.1    Folkers, G.2    Martin, Y.C.3
  • 17
    • 0346996361 scopus 로고    scopus 로고
    • Investigation of neuraminidase-substrate recognition using molecular dynamics and free energy calculations
    • Masukawa KM, Kollman PA, Kuntz ID (2003) Investigation of neuraminidase-substrate recognition using molecular dynamics and free energy calculations. J Med Chem 46:5628–5637
    • (2003) J Med Chem , vol.46 , pp. 5628-5637
    • Masukawa, K.M.1    Kollman, P.A.2    Kuntz, I.D.3
  • 18
    • 27744469829 scopus 로고    scopus 로고
    • Scoring functions: The first 100 years
    • Tame JR (2005) Scoring functions: The first 100 years. J Comput Aided Mol Des 19:441–451
    • (2005) J Comput Aided Mol Des , vol.19 , pp. 441-451
    • Tame, J.R.1
  • 19
    • 8844263008 scopus 로고    scopus 로고
    • Docking and scoring in virtual screening for drug discovery: Methods and applications
    • Kitchen DB, Decornez H, Furr JR et al. (2004) Docking and scoring in virtual screening for drug discovery: Methods and applications. Nat Rev Drug Discov 11:935–949
    • (2004) Nat Rev Drug Discov , Issue.11 , pp. 935-949
    • Kitchen, D.B.1    Decornez, H.2    Furr, J.R.3
  • 20
    • 0000273120 scopus 로고
    • Distributed automatic docking of flexible ligands to proteins
    • Morris GM, Goodsell DS, Huey R et al. (1994) Distributed automatic docking of flexible ligands to proteins. J Comput Aided Mol Des 8:243–256
    • (1994) J Comput Aided Mol Des , vol.8 , pp. 243-256
    • Morris, G.M.1    Goodsell, D.S.2    Huey, R.3
  • 21
    • 0041919542 scopus 로고    scopus 로고
    • Improved protein–ligand docking using GOLD
    • Verdonk ML, Cole JC, Hartshorn M et al. (2003) Improved protein–ligand docking using GOLD. Proteins 52:609–623
    • (2003) Proteins , vol.52 , pp. 609-623
    • Verdonk, M.L.1    Cole, J.C.2    Hartshorn, M.3
  • 22
    • 84986432941 scopus 로고
    • Automated docking with grid-based energy evaluation
    • Meng E, Shoichet BK, Kuntz ID (1992) Automated docking with grid-based energy evaluation. J Comp Chem 13:505–524
    • (1992) J Comp Chem , vol.13 , pp. 505-524
    • Meng, E.1    Shoichet, B.K.2    Kuntz, I.D.3
  • 23
    • 1642540577 scopus 로고    scopus 로고
    • Evaluation of docking performance: Comparative data on docking algorithms
    • Kontoyianni M, McClellan LM, Sokol GS (2004) Evaluation of docking performance: Comparative data on docking algorithms. J Med Chem 47:558–565
    • (2004) J Med Chem , vol.47 , pp. 558-565
    • Kontoyianni, M.1    McClellan, L.M.2    Sokol, G.S.3
  • 24
    • 0032112137 scopus 로고    scopus 로고
    • Prediction of binding constants of protein–ligands: A fast method for the priori-tisation of hits obtained from de-novo design or 3D database search programs
    • Böhm HJ (1998) Prediction of binding constants of protein–ligands: A fast method for the priori-tisation of hits obtained from de-novo design or 3D database search programs. J Comput Aided Mol Des 12:309–323
    • (1998) J Comput Aided Mol Des , vol.12 , pp. 309-323
    • Böhm, H.J.1
  • 25
    • 0032993815 scopus 로고    scopus 로고
    • Scoring functions: A view from the bench
    • Tame JRH (1999) Scoring functions: A view from the bench. J Comput Aided Mol Des 13:99–108
    • (1999) J Comput Aided Mol Des , vol.13 , pp. 99-108
    • Tame, J.R.H.1
  • 26
    • 10044294023 scopus 로고    scopus 로고
    • An extensive test of 14 scoring functions using the PDBbind refined set of 800 protein–ligand complexes
    • Wang R, Lu Y, Fang X et al. (2004) An extensive test of 14 scoring functions using the PDBbind refined set of 800 protein–ligand complexes. J Chem Inf Comput Sci 44:2114–2125
    • (2004) J Chem Inf Comput Sci , vol.44 , pp. 2114-2125
    • Wang, R.1    Lu, Y.2    Fang, X.3
  • 27
    • 3042806401 scopus 로고    scopus 로고
    • A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance
    • Perola E, Walters WP, Charifson PS (2004) A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance. Proteins 56:235–249
    • (2004) Proteins , vol.56 , pp. 235-249
    • Perola, E.1    Walters, W.P.2    Charifson, P.S.3
  • 28
    • 0037008160 scopus 로고    scopus 로고
    • Approaches to the description and prediction of the binding affinity of small molecule ligands to macromolecular receptors
    • Gohlke H, Klebe G (2002) Approaches to the description and prediction of the binding affinity of small molecule ligands to macromolecular receptors. Angew Chem Int Ed 41:2644–2676
    • (2002) Angew Chem Int Ed , vol.41 , pp. 2644-2676
    • Gohlke, H.1    Klebe, G.2
  • 29
    • 7444257387 scopus 로고    scopus 로고
    • Efficient evaluation of binding free energy using continuum electrostatics solvation
    • Huang D, Caflisch A (2004) Efficient evaluation of binding free energy using continuum electrostatics solvation. J Med Chem 47:5791–5797
    • (2004) J Med Chem , vol.47 , pp. 5791-5797
    • Huang, D.1    Caflisch, A.2
  • 30
    • 0027762073 scopus 로고
    • Three-dimensional QSAR of human immunodeficiency virus (I) protease inhibitors. 1. A CoMFA study employing experimentally-determined alignment rules
    • Waller CL, Oprea TI, Giolitti A et al. (1993) Three-dimensional QSAR of human immunodeficiency virus (I) protease inhibitors. 1. A CoMFA study employing experimentally-determined alignment rules. J Med Chem 36:4152–4160
    • (1993) J Med Chem , vol.36 , pp. 4152-4160
    • Waller, C.L.1    Oprea, T.I.2    Giolitti, A.3
  • 31
    • 0000261607 scopus 로고    scopus 로고
    • Structure-based alignment and comparative molecular field analysis of acetylcholinesterase inhibitors
    • Cho SJ, Garsia ML, Bier J et al. (1996) Structure-based alignment and comparative molecular field analysis of acetylcholinesterase inhibitors. J Med Chem 39:5064–5071
    • (1996) J Med Chem , vol.39 , pp. 5064-5071
    • Cho, S.J.1    Garsia, M.L.2    Bier, J.3
  • 32
    • 0032015246 scopus 로고    scopus 로고
    • Evaluation of proposed modes of binding of (2S)-2-[4-[[(3S)-1-acetimidoyl-3-pyrrolidinyl]oxyl]phenyl]-3-(7-amidino-2-naphtyl)-propanoic acid hydro-chloride and some analogs to factor Xa using a comparative molecular field analysis
    • Vaz RJ, McLEan LR, Pelton JT (1998) Evaluation of proposed modes of binding of (2S)-2-[4-[[(3S)-1-acetimidoyl-3-pyrrolidinyl]oxyl]phenyl]-3-(7-amidino-2-naphtyl)-propanoic acid hydro-chloride and some analogs to factor Xa using a comparative molecular field analysis. J Comput Aided Mol Des 12:99–110
    • (1998) J Comput Aided Mol Des , vol.12 , pp. 99-110
    • Vaz, R.J.1    McLean, L.R.2    Pelton, J.T.3
  • 34
    • 0033949276 scopus 로고    scopus 로고
    • Receptor-based 3D quantitative structure–activity relationships of estrogen receptor ligands
    • Sippl W (2000) Receptor-based 3D quantitative structure–activity relationships of estrogen receptor ligands. J Comput Aided Mol Des 14:559–572
    • (2000) J Comput Aided Mol Des , vol.14 , pp. 559-572
    • Sippl, W.1
  • 35
    • 0036976230 scopus 로고    scopus 로고
    • Binding affinity prediction of novel estrogen receptor ligands using receptor-based 3D QSAR methods
    • Sippl W (2002) Binding affinity prediction of novel estrogen receptor ligands using receptor-based 3D QSAR methods. Bioorg Med Chem 10:3741–3755
    • (2002) Bioorg Med Chem , vol.10 , pp. 3741-3755
    • Sippl, W.1
  • 36
    • 0029000922 scopus 로고
    • Prediction of drug binding affinities by comparative binding energy analysis
    • Ortiz AR, Pisabarro MT, Gago F et al. (1995) Prediction of drug binding affinities by comparative binding energy analysis. J Med Chem 38:2681–2691
    • (1995) J Med Chem , vol.38 , pp. 2681-2691
    • Ortiz, A.R.1    Pisabarro, M.T.2    Gago, F.3
  • 38
    • 0024685703 scopus 로고
    • Identifying targets for bioreductive agents: Using GRID to predict selective binding regions of proteins
    • Reynolds CA, Wade RC, Goodford PJ (1989) Identifying targets for bioreductive agents: Using GRID to predict selective binding regions of proteins. J Mol Graph 7:103–108
    • (1989) J Mol Graph , vol.7 , pp. 103-108
    • Reynolds, C.A.1    Wade, R.C.2    Goodford, P.J.3
  • 39
    • 0028101464 scopus 로고
    • Comparative molecular field analysis using GRID force field and GOLPE variable selection methods in a study of inhibitors of glycogen phosphorylase b
    • Cruciani G, Watson K (1994) Comparative molecular field analysis using GRID force field and GOLPE variable selection methods in a study of inhibitors of glycogen phosphorylase b. J Med Chem 37:2589–2601
    • (1994) J Med Chem , vol.37 , pp. 2589-2601
    • Cruciani, G.1    Watson, K.2
  • 40
    • 0034625096 scopus 로고    scopus 로고
    • Molecular fields in quantitative structure– permeation relationships
    • Cruciani G, Crivori P, Carrupt P-A et al. (2000) Molecular fields in quantitative structure– permeation relationships. J Mol Struct 503:17–30
    • (2000) J Mol Struct , vol.503 , pp. 17-30
    • Cruciani, G.1    Crivori, P.2    Carrupt, P.-A.3
  • 41
    • 0035470284 scopus 로고    scopus 로고
    • Estimation of molecular similarity based on 4D-QSAR analysis: Formalism and validation
    • Duca S, Hopfinger AJ (2001) Estimation of molecular similarity based on 4D-QSAR analysis: Formalism and validation. J Chem Inf Comput Sci 41:1367–1387
    • (2001) J Chem Inf Comput Sci , vol.41 , pp. 1367-1387
    • Duca, S.1    Hopfinger, A.J.2
  • 42
    • 0037161586 scopus 로고    scopus 로고
    • 5D-QSAR: The key for simulating induced fit?
    • Vedani A, Dobler M (2002) 5D-QSAR: The key for simulating induced fit? J Med Chem 45:2139–2149
    • (2002) J Med Chem , vol.45 , pp. 2139-2149
    • Vedani, A.1    Dobler, M.2
  • 43
    • 20144371130 scopus 로고    scopus 로고
    • Combining protein modeling and 6D-QSAR. Simulating the binding of structurally diverse ligands to the estrogen receptor
    • Vedani A, Dobler M, Lill MA (2005) Combining protein modeling and 6D-QSAR. Simulating the binding of structurally diverse ligands to the estrogen receptor. J Med Chem 48:3700–3703
    • (2005) J Med Chem , vol.48 , pp. 3700-3703
    • Vedani, A.1    Dobler, M.2    Lill, M.A.3
  • 44
    • 0037068492 scopus 로고    scopus 로고
    • Drug score meets CoMFA: Adaptation of fields for molecular comparison (AFMoC) or how to tailor knowledge-based pair-potentials to a particular protein
    • Gohlke H, Klebe G (2002) Drug score meets CoMFA: Adaptation of fields for molecular comparison (AFMoC) or how to tailor knowledge-based pair-potentials to a particular protein. J Med Chem 45:4153–4170
    • (2002) J Med Chem , vol.45 , pp. 4153-4170
    • Gohlke, H.1    Klebe, G.2
  • 45
    • 18744377281 scopus 로고    scopus 로고
    • AFMoC enhances predictivity of 3D QSAR: A case study with DOXP-reductoisomerase
    • Silber K, Heidler P, Kurz T et al. (2005) AFMoC enhances predictivity of 3D QSAR: A case study with DOXP-reductoisomerase. J Med Chem 48:3547–3563.
    • (2005) J Med Chem , vol.48 , pp. 3547-3563
    • Silber, K.1    Heidler, P.2    Kurz, T.3
  • 46
    • 33748663745 scopus 로고    scopus 로고
    • Integrated approach using protein and ligand information to analyze selectivity-and affinity-determining features of carbonic anhydrase isozymes
    • Hillebrecht A, Supuran CT, Klebe G (2006) Integrated approach using protein and ligand information to analyze selectivity-and affinity-determining features of carbonic anhydrase isozymes. ChemMedChem 1:839–853
    • (2006) Chemmedchem , vol.1 , pp. 839-853
    • Hillebrecht, A.1    Supuran, C.T.2    Klebe, G.3
  • 47
    • 0030159247 scopus 로고    scopus 로고
    • Three-dimensional quantitative structure–activity relationships of steroid aromatase inhibitors
    • Oprea TI, Garcia AE (1996) Three-dimensional quantitative structure–activity relationships of steroid aromatase inhibitors. J Comput Aided Mol Des 10:186–200
    • (1996) J Comput Aided Mol Des , vol.10 , pp. 186-200
    • Oprea, T.I.1    Garcia, A.E.2
  • 49
    • 0032474873 scopus 로고    scopus 로고
    • Three-dimensional quantitative similarity–activity relationships (3D QSiAR) from SEAL similarity matrices
    • Kubinyi H, Hamprecht FA, Mietzner T (1998) Three-dimensional quantitative similarity–activity relationships (3D QSiAR) from SEAL similarity matrices. J Med Chem 41:2553–2564
    • (1998) J Med Chem , vol.41 , pp. 2553-2564
    • Kubinyi, H.1    Hamprecht, F.A.2    Mietzner, T.3
  • 50
    • 0042355453 scopus 로고    scopus 로고
    • Rational selection of training and test sets for the development of validated QSAR models
    • Golbraikh A, Shen M, Xiao Z et al. (2003) Rational selection of training and test sets for the development of validated QSAR models. J Comput Aided Mol Des 17:241–253
    • (2003) J Comput Aided Mol Des , vol.17 , pp. 241-253
    • Golbraikh, A.1    Shen, M.2    Xiao, Z.3
  • 51
    • 0001910906 scopus 로고    scopus 로고
    • Single and domain made variable selection in 3D QSAR applications
    • Norinder U (1996) Single and domain made variable selection in 3D QSAR applications. J Chemomet 10:95–105
    • (1996) J Chemomet , vol.10 , pp. 95-105
    • Norinder, U.1
  • 53
    • 3242881110 scopus 로고    scopus 로고
    • Pharmacophore discovery: A critical review
    • Bultinck P, De Winter H, Langenaeker, W et al., Marcel Dekker, New York
    • van Drie JH (2004) Pharmacophore discovery: A critical review. In: Bultinck P, De Winter H, Langenaeker, W et al., (eds) Computational medicinal chemistry for drug discovery. Marcel Dekker, New York
    • (2004) Computational Medicinal Chemistry for Drug Discovery
    • van Drie, J.H.1
  • 54
    • 0029995624 scopus 로고    scopus 로고
    • VALIDATE: A new method for the receptor-based prediction of binding affinities of novel ligands
    • Head RD, Smythe ML, Oprea TI et al. (1996) VALIDATE: A new method for the receptor-based prediction of binding affinities of novel ligands. J Am Chem Soc 118:3959–3969
    • (1996) J am Chem Soc , vol.118 , pp. 3959-3969
    • Head, R.D.1    Smythe, M.L.2    Oprea, T.I.3
  • 55
    • 0036286615 scopus 로고    scopus 로고
    • Design, synthesis and QSAR studies on N-aryl het-eroarylisopropanolamines, a new class of non-peptidic HIV-1 protease inhibitors
    • Di Santo R, Costi R, Artico M et al. (2002) Design, synthesis and QSAR studies on N-aryl het-eroarylisopropanolamines, a new class of non-peptidic HIV-1 protease inhibitors. Bioorg Med Chem 10:2511–2526
    • (2002) Bioorg Med Chem , vol.10 , pp. 2511-2526
    • Di Santo, R.1    Costi, R.2    Artico, M.3
  • 56
    • 0029000922 scopus 로고
    • Prediction of drug binding affinities by comparative binding energy analysis
    • Ortiz AR, Pisabarro MT, Gago F et al. (1995) Prediction of drug binding affinities by comparative binding energy analysis. J Med Chem 38:2681–2691
    • (1995) J Med Chem , vol.38 , pp. 2681-2691
    • Ortiz, A.R.1    Pisabarro, M.T.2    Gago, F.3
  • 57
    • 4143123202 scopus 로고    scopus 로고
    • Modulation of binding strength in several classes of active site inhibitors of acetylcholinesterase studied by comparative binding energy analysis
    • Martin-Santamaria S, Munoz-Muriedas J, Luque FJ et al. (2004) Modulation of binding strength in several classes of active site inhibitors of acetylcholinesterase studied by comparative binding energy analysis. J Med Chem 47:4471–4482
    • (2004) J Med Chem , vol.47 , pp. 4471-4482
    • Martin-Santamaria, S.1    Munoz-Muriedas, J.2    Luque, F.J.3
  • 58
    • 0842304437 scopus 로고    scopus 로고
    • Virtual screening with flexible docking and COMBINE-based models. Application to a series of factor Xa inhibitors
    • Murcia M, Ortiz AR (2004) Virtual screening with flexible docking and COMBINE-based models. Application to a series of factor Xa inhibitors. J Med Chem 47:805–820
    • (2004) J Med Chem , vol.47 , pp. 805-820
    • Murcia, M.1    Ortiz, A.R.2
  • 59
    • 0037168045 scopus 로고    scopus 로고
    • Comparative binding energy (COMBINE) analysis of OppA-peptide complexes to relate structure to binding thermodynamics
    • Wang T, Wade RC (2002) Comparative binding energy (COMBINE) analysis of OppA-peptide complexes to relate structure to binding thermodynamics. J Med Chem 45:4828–4837
    • (2002) J Med Chem , vol.45 , pp. 4828-4837
    • Wang, T.1    Wade, R.C.2
  • 60
    • 0035866695 scopus 로고    scopus 로고
    • Comparative binding energy (COMBINE) analysis of influenza neuraminidase-inhibitor complexes
    • Wang T, Wade RC (2001) Comparative binding energy (COMBINE) analysis of influenza neuraminidase-inhibitor complexes. J Med Chem 44:961–997
    • (2001) J Med Chem , vol.44 , pp. 961-997
    • Wang, T.1    Wade, R.C.2
  • 61
    • 1542613792 scopus 로고    scopus 로고
    • Computational studies of COX-2 inhibitors: 3D QSAR and docking
    • Kim HJ, Chae CH, Yi KY et al. (2004) Computational studies of COX-2 inhibitors: 3D QSAR and docking. Bioorg Med Chem 12:1629–1641
    • (2004) Bioorg Med Chem , vol.12 , pp. 1629-1641
    • Kim, H.J.1    Chae, C.H.2    Yi, K.Y.3
  • 62
    • 34547440762 scopus 로고    scopus 로고
    • Whither combine? New opportunities for receptor-based QSAR
    • Lushington GH, Guo JX, Wang JL (2007) Whither combine? New opportunities for receptor-based QSAR. Curr Med Chem 14:1863–1877
    • (2007) Curr Med Chem , vol.14 , pp. 1863-1877
    • Lushington, G.H.1    Guo, J.X.2    Wang, J.L.3
  • 63
    • 0027762073 scopus 로고
    • Three-dimensional QSAR of human immunodeficiency virus (I) protease inhibitors. 1. A CoMFA study employing experimentally-determined alignment rules
    • Waller CL, Oprea TI, Giolitti A et al. (1993) Three-dimensional QSAR of human immunodeficiency virus (I) protease inhibitors. 1. A CoMFA study employing experimentally-determined alignment rules. J Med Chem 36:4152–4160
    • (1993) J Med Chem , vol.36 , pp. 4152-4160
    • Waller, C.L.1    Oprea, T.I.2    Giolitti, A.3
  • 64
    • 0000261607 scopus 로고    scopus 로고
    • Structure-based alignment and comparative molecular field analysis of acetylcholinesterase inhibitors
    • Cho SJ, Garsia ML, Bier J et al. (1996) Structure-based alignment and comparative molecular field analysis of acetylcholinesterase inhibitors. J Med Chem 39:5064–5071
    • (1996) J Med Chem , vol.39 , pp. 5064-5071
    • Cho, S.J.1    Garsia, M.L.2    Bier, J.3
  • 65
    • 0035157466 scopus 로고    scopus 로고
    • 3D-quantitative structure–activity relationships of biphenyl carboxylic acid MMP-3 inhibitors: Exploring automated docking as alignment method
    • Muegge I, Podlogary BL (2001) 3D-quantitative structure–activity relationships of biphenyl carboxylic acid MMP-3 inhibitors: Exploring automated docking as alignment method. Quant Struct-Act Relat 20:215–223
    • (2001) Quant Struct-Act Relat , vol.20 , pp. 215-223
    • Muegge, I.1    Podlogary, B.L.2
  • 66
    • 0035829430 scopus 로고    scopus 로고
    • Modeling of poly(ADP-ribose)polymerase (PARP) inhibitors. Docking of ligands and quantitative structure–activity relationship analysis
    • Costantino G, Macchiarulo A, Camaioni E et al. (2001) Modeling of poly(ADP-ribose)polymerase (PARP) inhibitors. Docking of ligands and quantitative structure–activity relationship analysis. J Med Chem 44:3786–3794
    • (2001) J Med Chem , vol.44 , pp. 3786-3794
    • Costantino, G.1    Macchiarulo, A.2    Camaioni, E.3
  • 67
    • 0037142372 scopus 로고    scopus 로고
    • Design and quantitative structure–activity relationship of 3-amidinobenzyl-1H-indole-2-carboxamides as potent, nonchiral, and selective inhibitors of blood coagulation factor Xa
    • Matter H, Defossa E, Heinelt U et al. (2002) Design and quantitative structure–activity relationship of 3-amidinobenzyl-1H-indole-2-carboxamides as potent, nonchiral, and selective inhibitors of blood coagulation factor Xa. J Med Chem 45:2749–2769
    • (2002) J Med Chem , vol.45 , pp. 2749-2769
    • Matter, H.1    Defossa, E.2    Heinelt, U.3
  • 68
    • 0036836679 scopus 로고    scopus 로고
    • Tetrahydroisoquinoline-3-carboxylate based matrix-metalloproteinase inhibitors: Design, synthesis and structure–activity relationship
    • Matter H, Schudok M, Schwab W et al. (2002) Tetrahydroisoquinoline-3-carboxylate based matrix-metalloproteinase inhibitors: Design, synthesis and structure–activity relationship. Bioorg Med Chem 10:3529–3544
    • (2002) Bioorg Med Chem , vol.10 , pp. 3529-3544
    • Matter, H.1    Schudok, M.2    Schwab, W.3
  • 69
    • 11144357874 scopus 로고    scopus 로고
    • A structure–activity relationship study of catechol-O-methyltransferase inhibitors combining molecular docking and 3D QSAR methods
    • Tervo AJ, Nyroenen TH, Ronkko T et al. (2003) A structure–activity relationship study of catechol-O-methyltransferase inhibitors combining molecular docking and 3D QSAR methods. J Comput Aided Mol Des 17:797–810
    • (2003) J Comput Aided Mol Des , vol.17 , pp. 797-810
    • Tervo, A.J.1    Nyroenen, T.H.2    Ronkko, T.3
  • 70
    • 2942704297 scopus 로고    scopus 로고
    • Comparing the quality and predictiveness between 3D QSAR models obtained from manual and automated alignment
    • Tervo AJ, Nyroenen TH, Ronkko T et al. (2004) Comparing the quality and predictiveness between 3D QSAR models obtained from manual and automated alignment. J Chem Inf Comput Sci 44:807–816
    • (2004) J Chem Inf Comput Sci , vol.44 , pp. 807-816
    • Tervo, A.J.1    Nyroenen, T.H.2    Ronkko, T.3
  • 71
    • 0034733912 scopus 로고    scopus 로고
    • Ligand–protein interactions in nuclear receptors of hormones
    • Egea PF, Klahoz BP, Moras D (2000) Ligand–protein interactions in nuclear receptors of hormones. FEBS Lett 476:62–67
    • (2000) FEBS Lett , vol.476 , pp. 62-67
    • Egea, P.F.1    Klahoz, B.P.2    Moras, D.3
  • 72
    • 0034649618 scopus 로고    scopus 로고
    • Protein-based virtual screening of chemical databases: 1. Evaluation of different docking/scoring combinations
    • Bissantz C, Folkers G, Rognan D (2000) Protein-based virtual screening of chemical databases: 1. Evaluation of different docking/scoring combinations. J Med Chem 43:4759–4767
    • (2000) J Med Chem , vol.43 , pp. 4759-4767
    • Bissantz, C.1    Folkers, G.2    Rognan, D.3
  • 73
    • 0035342428 scopus 로고    scopus 로고
    • Ligand–protein inverse docking and its potential use in the computer search of protein targets of a small molecule
    • Chen YZ, Zhi DG (2001) Ligand–protein inverse docking and its potential use in the computer search of protein targets of a small molecule. Proteins 43:217–226
    • (2001) Proteins , vol.43 , pp. 217-226
    • Chen, Y.Z.1    Zhi, D.G.2
  • 74
    • 0242577782 scopus 로고    scopus 로고
    • CoMFA and docking study of novel estrogen receptor subtype selective ligands
    • Wolohan P, Reichert DE (2003) CoMFA and docking study of novel estrogen receptor subtype selective ligands. J Comput Aided Mol Des 17:313–328
    • (2003) J Comput Aided Mol Des , vol.17 , pp. 313-328
    • Wolohan, P.1    Reichert, D.E.2
  • 75
    • 13944264638 scopus 로고    scopus 로고
    • Three-dimensional structure–activity relationships of nonsteroidal ligands in complex with androgen receptor ligand-binding domain
    • Soderholm AA, Lehtovuori PT, Nyronen TH (2005) Three-dimensional structure–activity relationships of nonsteroidal ligands in complex with androgen receptor ligand-binding domain. J Med Chem 48:917–925
    • (2005) J Med Chem , vol.48 , pp. 917-925
    • Soderholm, A.A.1    Lehtovuori, P.T.2    Nyronen, T.H.3
  • 76
    • 0345737133 scopus 로고    scopus 로고
    • Computational models for predicting the binding affinities of ligands for the wild-type androgen receptor and a mutated variant associated with human prostate cancer
    • Ai N, DeLisle RK, Yu SJ et al. (2003) Computational models for predicting the binding affinities of ligands for the wild-type androgen receptor and a mutated variant associated with human prostate cancer. Chem Res Toxicol 16:1652–1660
    • (2003) Chem Res Toxicol , vol.16 , pp. 1652-1660
    • Ai, N.1    Delisle, R.K.2    Yu, S.J.3
  • 77
    • 19944429228 scopus 로고    scopus 로고
    • Combined target-based and ligand-based drug design approach as a tool to define a novel 3D-pharmacophore model of human A3 adenosine receptor antagonists: Pyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidine derivatives as a key study
    • Moro S, Braiuca P, Deflorian F et al. (2005) Combined target-based and ligand-based drug design approach as a tool to define a novel 3D-pharmacophore model of human A3 adenosine receptor antagonists: Pyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidine derivatives as a key study. J Med Chem 48:152–162
    • (2005) J Med Chem , vol.48 , pp. 152-162
    • Moro, S.1    Braiuca, P.2    Deflorian, F.3
  • 78
    • 16644389904 scopus 로고    scopus 로고
    • Docking-based CoMFA and CoMSIA studies of non-nucleoside reverse transcriptase inhibitors of the pyridinone derivative type
    • Medina-Franco JL, Rodrýguez-Morales S, Juarez-Gordiano CA et al. (2004) Docking-based CoMFA and CoMSIA studies of non-nucleoside reverse transcriptase inhibitors of the pyridinone derivative type. J Comput Aided Mol Des 18:345–360
    • (2004) J Comput Aided Mol Des , vol.18 , pp. 345-360
    • Medina-Franco, J.L.1    Rodrýguez-Morales, S.2    Juarez-Gordiano, C.A.3
  • 79
    • 8844240584 scopus 로고    scopus 로고
    • 3D QSAR CoMFA, CoMSIA studies on substituted areas as Raf-1 kinase inhibitors and its confirmation with structure-based studies
    • Thaimattam R, Daga P, Rajjak SA et al. (2004) 3D QSAR CoMFA, CoMSIA studies on substituted areas as Raf-1 kinase inhibitors and its confirmation with structure-based studies. Bioorg Med Chem 12:6415–6425
    • (2004) Bioorg Med Chem , vol.12 , pp. 6415-6425
    • Thaimattam, R.1    Daga, P.2    Rajjak, S.A.3
  • 80
    • 0347627163 scopus 로고    scopus 로고
    • Rational design of an indolebutanoic acid derivative as a novel aldose reductase inhibitor based on docking and 3D QSAR studies of phenethylamine derivatives
    • Sun WS, Park YS, Yoo J et al. (2003) Rational design of an indolebutanoic acid derivative as a novel aldose reductase inhibitor based on docking and 3D QSAR studies of phenethylamine derivatives. J Med Chem 46:5619–5627
    • (2003) J Med Chem , vol.46 , pp. 5619-5627
    • Sun, W.S.1    Park, Y.S.2    Yoo, J.3
  • 81
    • 1542613792 scopus 로고    scopus 로고
    • Computational studies of COX-2 inhibitors: 3D-QSAR and docking
    • Kim HJ, Chae CH, Yi KY et al. (2004) Computational studies of COX-2 inhibitors: 3D-QSAR and docking. Bioorg Med Chem 12:1629–1641
    • (2004) Bioorg Med Chem , vol.12 , pp. 1629-1641
    • Kim, H.J.1    Chae, C.H.2    Yi, K.Y.3
  • 82
    • 12144279076 scopus 로고    scopus 로고
    • Docking and 3D QSAR studies on indolyl aryl sulfones. Binding mode exploration at the HIV-1 reverse transcriptase non-nucleoside binding site and design of highly active N-(2-hydroxyethyl)carboxamide and N-(2-hydroxyethyl)carbohydrazide derivatives
    • Ragno R, Artico M, De Martino G et al. (2005) Docking and 3D QSAR studies on indolyl aryl sulfones. Binding mode exploration at the HIV-1 reverse transcriptase non-nucleoside binding site and design of highly active N-(2-hydroxyethyl)carboxamide and N-(2-hydroxyethyl)carbohydrazide derivatives. J Med Chem 48:213–223
    • (2005) J Med Chem , vol.48 , pp. 213-223
    • Ragno, R.1    Artico, M.2    de Martino, G.3
  • 83
    • 0346264753 scopus 로고    scopus 로고
    • 3D-QSAR and docking studies on 4-anilinoquinazoline and 4-anilinoquinoline epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors
    • Assefa H, Kamath S, Buolamwini JK (2003) 3D-QSAR and docking studies on 4-anilinoquinazoline and 4-anilinoquinoline epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors. J Comput Aided Mol Des 17:475–493
    • (2003) J Comput Aided Mol Des , vol.17 , pp. 475-493
    • Assefa, H.1    Kamath, S.2    Buolamwini, J.K.3
  • 84
    • 12844262293 scopus 로고    scopus 로고
    • Molecular docking and 3D QSAR studies of yersinia protein tyrosine phosphatase YopH inhibitors
    • Hu X, Stebbins CE (2005) Molecular docking and 3D QSAR studies of yersinia protein tyrosine phosphatase YopH inhibitors. Bioorg Med Chem 13:1101–1109
    • (2005) Bioorg Med Chem , vol.13 , pp. 1101-1109
    • Hu, X.1    Stebbins, C.E.2
  • 85
    • 0347593982 scopus 로고    scopus 로고
    • Application of CoMFA and CoMSIA 3D QSAR and docking studies in optimization of mercaptobenzenesulfonamides as HIV-1 integrase inhibitors
    • Kuo CL, Assefa H, Kamath S et al. (2004) Application of CoMFA and CoMSIA 3D QSAR and docking studies in optimization of mercaptobenzenesulfonamides as HIV-1 integrase inhibitors. J Med Chem 47:385–399
    • (2004) J Med Chem , vol.47 , pp. 385-399
    • Kuo, C.L.1    Assefa, H.2    Kamath, S.3
  • 86
    • 10044278313 scopus 로고    scopus 로고
    • 3D QSAR analysis of HIV-1 RT non-nucleoside inhibitors, TIBO derivatives based on docking conformation and alignment
    • Zhou Z, Madura JD (2004) 3D QSAR analysis of HIV-1 RT non-nucleoside inhibitors, TIBO derivatives based on docking conformation and alignment. J Chem Inf Comput Sci 44:2167–2178
    • (2004) J Chem Inf Comput Sci , vol.44 , pp. 2167-2178
    • Zhou, Z.1    Madura, J.D.2
  • 87
    • 16644388220 scopus 로고    scopus 로고
    • Three-dimensional quantitative structure–activity and structure– selectivity relationships of dihydrofolate reductase inhibitors
    • Sutherland J, Weaver DF (2004) Three-dimensional quantitative structure–activity and structure– selectivity relationships of dihydrofolate reductase inhibitors. J Comput Aided Mol Des 18:309–331
    • (2004) J Comput Aided Mol Des , vol.18 , pp. 309-331
    • Sutherland, J.1    Weaver, D.F.2
  • 88
    • 0038513715 scopus 로고    scopus 로고
    • Binding models of reversible inhibitors to type-B monoamine oxidase
    • Carrieri A, Carotti A, Barreca ML et al. (2002) Binding models of reversible inhibitors to type-B monoamine oxidase. J Comput Aided Mol Des 16:769–778
    • (2002) J Comput Aided Mol Des , vol.16 , pp. 769-778
    • Carrieri, A.1    Carotti, A.2    Barreca, M.L.3
  • 89
    • 0342368665 scopus 로고    scopus 로고
    • Structure-based 3D-QSAR – merging the accuracy of structure-based alignments with the computational efficiency of ligand-based methods
    • Sippl W, Höltje H-D (2000) Structure-based 3D-QSAR – merging the accuracy of structure-based alignments with the computational efficiency of ligand-based methods. J Mol Struct (Theochem) 503:31–50
    • (2000) J Mol Struct (Theochem) , vol.503 , pp. 31-50
    • Sippl, W.1    Höltje, H.-D.2
  • 90
    • 0033675878 scopus 로고    scopus 로고
    • Development of a unique 3D interaction model of endogenous and synthetic peripheral benzodiazepine receptor ligands
    • Cinone N, Höltje H-D, Carotti A (2000) Development of a unique 3D interaction model of endogenous and synthetic peripheral benzodiazepine receptor ligands. J Comput Aided Mol Des 14:753–768
    • (2000) J Comput Aided Mol Des , vol.14 , pp. 753-768
    • Cinone, N.1    Höltje, H.-D.2    Carotti, A.3
  • 91
    • 0037764882 scopus 로고    scopus 로고
    • Glucocorticoid receptor interactions with glucocor-ticoids: Evaluation by molecular modeling and functional analysis of glucocorticoid receptor mutants
    • Hammer S, Spika L, Sippl W et al. (2003) Glucocorticoid receptor interactions with glucocor-ticoids: Evaluation by molecular modeling and functional analysis of glucocorticoid receptor mutants. Steroids 68:329–339
    • (2003) Steroids , vol.68 , pp. 329-339
    • Hammer, S.1    Spika, L.2    Sippl, W.3
  • 93
    • 12144291706 scopus 로고    scopus 로고
    • Molecular modelling studies on the ORL1-receptor and ORL1-agonists
    • Broer BM, Gurrath M, Höltje H-D (2003) Molecular modelling studies on the ORL1-receptor and ORL1-agonists. J Comput Aided Mol Des 17:739–754
    • (2003) J Comput Aided Mol Des , vol.17 , pp. 739-754
    • Broer, B.M.1    Gurrath, M.2    Höltje, H.-D.3
  • 94
    • 0034998831 scopus 로고    scopus 로고
    • Structure-based 3D QSAR and design of novel acetylcholinesterase inhibitors
    • Sippl W, Contreras JM, Parrot I et al. (2001) Structure-based 3D QSAR and design of novel acetylcholinesterase inhibitors. J Comput Aided Mol Des 15:395–410
    • (2001) J Comput Aided Mol Des , vol.15 , pp. 395-410
    • Sippl, W.1    Contreras, J.M.2    Parrot, I.3
  • 95
    • 61349147138 scopus 로고    scopus 로고
    • Receptor-based 3D-QSAR studies of checkpoint wee1 kinase inhibitors
    • Wichapong K, Lindner M, Pianwanita S et al. (2008) Receptor-based 3D-QSAR studies of checkpoint wee1 kinase inhibitors. Eur J Med Chem 44:1383–1395
    • (2008) Eur J Med Chem , vol.44 , pp. 1383-1395
    • Wichapong, K.1    Lindner, M.2    Pianwanita, S.3
  • 96
    • 0031910978 scopus 로고    scopus 로고
    • Donepezil in alzheimer disease
    • Barner EL, Gray SL (1998) Donepezil in alzheimer disease. Ann Pharmacother 32:70–77
    • (1998) Ann Pharmacother , vol.32 , pp. 70-77
    • Barner, E.L.1    Gray, S.L.2
  • 97
    • 0031015343 scopus 로고    scopus 로고
    • Structure of acetylcholinesterase complexed with the nootropic alkaloid huperzine A
    • Raves ML, Harel M, Pang YP et al. (1997) Structure of acetylcholinesterase complexed with the nootropic alkaloid huperzine A. Nat Struct Biol 4:57–63
    • (1997) Nat Struct Biol , vol.4 , pp. 57-63
    • Raves, M.L.1    Harel, M.2    Pang, Y.P.3
  • 98
    • 0033602139 scopus 로고    scopus 로고
    • Aminopyridazines as acetylcholinesterase inhibitors
    • Contreras JM, Rival Y, Chayer S et al. (1999) Aminopyridazines as acetylcholinesterase inhibitors. J Med Chem 42:730–741
    • (1999) J Med Chem , vol.42 , pp. 730-741
    • Contreras, J.M.1    Rival, Y.2    Chayer, S.3
  • 99
    • 0033103478 scopus 로고    scopus 로고
    • Structure of acetylcholinesterase complexed with E2020 (Aricept): Implications for the design of new anti-alzheimer drugs
    • Kryger G, Silman I, Sussman JL (1999) Structure of acetylcholinesterase complexed with E2020 (aricept): Implications for the design of new anti-alzheimer drugs. Structure Fold Des 15:297–307
    • (1999) Structure Fold Des , vol.15 , pp. 297-307
    • Kryger, G.1    Silman, I.2    Sussman, J.L.3
  • 100
    • 38749146863 scopus 로고    scopus 로고
    • 3D-QSAR models on clinically relevant K103N mutant HIV-1 reverse transcriptase obtained from two strategic considerations
    • San Juan AA (2008) 3D-QSAR models on clinically relevant K103N mutant HIV-1 reverse transcriptase obtained from two strategic considerations. Bioorg Med Chem Lett 18:1181–1194
    • (2008) Bioorg Med Chem Lett , vol.18 , pp. 1181-1194
    • San Juan, A.A.1
  • 101
    • 39449130206 scopus 로고    scopus 로고
    • 3D QSAR and molecular docking studies of benzimidazole derivatives as hepatitis C virus NS5B polymerase inhibitors
    • Pately PD, Pately MR, Kaushik-Basu N et al. (2008) 3D QSAR and molecular docking studies of benzimidazole derivatives as hepatitis C virus NS5B polymerase inhibitors. J Chem Inf Model 48:42–51
    • (2008) J Chem Inf Model , vol.48 , pp. 42-51
    • Pately, P.D.1    Pately, M.R.2    Kaushik-Basu, N.3
  • 102
    • 40449129841 scopus 로고    scopus 로고
    • 3D-quantitative structure–activity relationship studies on benzothiadiazepine hydroxamates as inhibitors of tumor necrosis factor-α converting enzyme
    • Murumkar PR, Giridhar R, Yadav MR (2008) 3D-quantitative structure–activity relationship studies on benzothiadiazepine hydroxamates as inhibitors of tumor necrosis factor-α converting enzyme. Chem Biol Drug Des 71:363–373
    • (2008) Chem Biol Drug Des , vol.71 , pp. 363-373
    • Murumkar, P.R.1    Giridhar, R.2    Yadav, M.R.3
  • 103
    • 41149088721 scopus 로고    scopus 로고
    • Receptor guided 3D-QSAR: A useful approach for designing of IGF-1R inhibitors
    • Muddassar M, Pasha FA., Chung HW et al. (2008) Receptor guided 3D-QSAR: A useful approach for designing of IGF-1R inhibitors. J Biomed Biotech 2008:837653
    • (2008) J Biomed Biotech , vol.2008
    • Muddassar, M.1    Pasha, F.A.2    Chung, H.W.3
  • 104
    • 41249085277 scopus 로고    scopus 로고
    • Towards predictive inhibitor design for the EGFR autophosphorylation activity
    • San Juan AA (2008) Towards predictive inhibitor design for the EGFR autophosphorylation activity. Eur J Med Chem 43:781–791
    • (2008) Eur J Med Chem , vol.43 , pp. 781-791
    • San Juan, A.A.1
  • 105
    • 39749175582 scopus 로고    scopus 로고
    • Receptor-specific scoring functions derived from quantum chemical models improve affinity estimates for in silico drug discovery
    • Fischer B, Fukuzawa K, Wenzel W (2008) Receptor-specific scoring functions derived from quantum chemical models improve affinity estimates for in silico drug discovery. Proteins 70:1264–1273
    • (2008) Proteins , vol.70 , pp. 1264-1273
    • Fischer, B.1    Fukuzawa, K.2    Wenzel, W.3
  • 106
    • 38549171272 scopus 로고    scopus 로고
    • In silico-aided prediction of biological properties of chemicals: Oestrogen receptor-mediated effects
    • Roncaglioni A, Benfenati E (2008) In silico-aided prediction of biological properties of chemicals: Oestrogen receptor-mediated effects. Chem Soc Rev 37:441–450
    • (2008) Chem Soc Rev , vol.37 , pp. 441-450
    • Roncaglioni, A.1    Benfenati, E.2
  • 107
    • 38549098647 scopus 로고    scopus 로고
    • Design and synthesis of eugenol derivatives, as potent 15-lipoxygenase inhibitors
    • Sadeghian H, Seyedi SM, Saberi MR et al. (2008) Design and synthesis of eugenol derivatives, as potent 15-lipoxygenase inhibitors. Bioorg Med Chem 16:890–901
    • (2008) Bioorg Med Chem , vol.16 , pp. 890-901
    • Sadeghian, H.1    Seyedi, S.M.2    Saberi, M.R.3
  • 108
    • 34547689097 scopus 로고    scopus 로고
    • Comparative molecular field analysis of flavonoid inhibitors of the PIM-1 kinase
    • Holder S, Lilly M, Brown ML (2007) Comparative molecular field analysis of flavonoid inhibitors of the PIM-1 kinase. Bioorg Med Chem 15:6463–6473
    • (2007) Bioorg Med Chem , vol.15 , pp. 6463-6473
    • Holder, S.1    Lilly, M.2    Brown, M.L.3
  • 109
    • 34548289768 scopus 로고    scopus 로고
    • Combining docking, scoring and molecular field analyses to probe influenza neuraminidase-ligand interactions
    • Abu Hammad AM, Afifi FU, Taha MO (2007) Combining docking, scoring and molecular field analyses to probe influenza neuraminidase-ligand interactions. J Mol Graph Model 26:443–456
    • (2007) J Mol Graph Model , vol.26 , pp. 443-456
    • Abu Hammad, A.M.1    Afifi, F.U.2    Taha, M.O.3
  • 110
    • 34447530682 scopus 로고    scopus 로고
    • Multistructure 3D-QSAR studies on a series of conformationally constrained butyrophenones docked into a new homology model of the 5-HT2A receptor
    • Dezi C, Brea J, Alvarado M et al. (2007) Multistructure 3D-QSAR studies on a series of conformationally constrained butyrophenones docked into a new homology model of the 5-HT2A receptor. J Med Chem 50:3242–3255
    • (2007) J Med Chem , vol.50 , pp. 3242-3255
    • Dezi, C.1    Brea, J.2    Alvarado, M.3
  • 111
    • 34547193157 scopus 로고    scopus 로고
    • SOMFA on large diverse xenoestrogen dataset: The effect of superposition algorithms and external regression tools
    • Korhonen S-P, Tuppurainen K, Asikainen A et al. (2007) SOMFA on large diverse xenoestrogen dataset: The effect of superposition algorithms and external regression tools. QSAR Comb Sci 26:809–819
    • (2007) QSAR Comb Sci , vol.26 , pp. 809-819
    • Korhonen, S.-P.1    Tuppurainen, K.2    Asikainen, A.3
  • 112
    • 33847635166 scopus 로고    scopus 로고
    • A novel structure-based virtual screening model for the hERG channel blockers
    • Du L, Li M, You Q et al. (2007) A novel structure-based virtual screening model for the hERG channel blockers. Biochem Biophys Res Commun 355:889–894
    • (2007) Biochem Biophys Res Commun , vol.355 , pp. 889-894
    • Du, L.1    Li, M.2    You, Q.3
  • 113
    • 37249040921 scopus 로고    scopus 로고
    • Homology modeling and receptor-based 3D-QSAR study of carbonic anhydrase IX
    • Tuccinardi T, Ortore G, Rossello A et al. (2007) Homology modeling and receptor-based 3D-QSAR study of carbonic anhydrase IX. J Chem Inf Model 47:2253–2262
    • (2007) J Chem Inf Model , vol.47 , pp. 2253-2262
    • Tuccinardi, T.1    Ortore, G.2    Rossello, A.3
  • 114
    • 34548167100 scopus 로고    scopus 로고
    • 3D-QSAR studies of dipeptidyl peptidase IV inhibitors using a docking based alignment
    • Pissurlenkar RRS, Shaikh MS, Coutinho EC (2007) 3D-QSAR studies of dipeptidyl peptidase IV inhibitors using a docking based alignment. J Mol Mod 13:1047–1071
    • (2007) J Mol Mod , vol.13 , pp. 1047-1071
    • Pissurlenkar, R.R.S.1    Shaikh, M.S.2    Coutinho, E.C.3
  • 115
    • 34247260949 scopus 로고    scopus 로고
    • Analysis of human carbonic anhydrase II: Docking reliability and receptor-based 3D-QSAR study
    • Tuccinardi T, Nuti E, Ortore G. et al. (2007) Analysis of human carbonic anhydrase II: Docking reliability and receptor-based 3D-QSAR study. J Chem Inf Model 47:515–525
    • (2007) J Chem Inf Model , vol.47 , pp. 515-525
    • Tuccinardi, T.1    Nuti, E.2    Ortore, G.3
  • 116
    • 33847378018 scopus 로고    scopus 로고
    • 3D-QSAR study of sulfonamide inhibitors of human carbonic anhydrase II
    • Huang H, Pan X, Tan N et al. (2007) 3D-QSAR study of sulfonamide inhibitors of human carbonic anhydrase II. Eur J Med Chem 42:365–372
    • (2007) Eur J Med Chem , vol.42 , pp. 365-372
    • Huang, H.1    Pan, X.2    Tan, N.3
  • 117
    • 33846693375 scopus 로고    scopus 로고
    • Receptor-based QSAR studies of non-peptide human oxytocin receptor antagonists
    • Jójárt B, Márki A (2007) Receptor-based QSAR studies of non-peptide human oxytocin receptor antagonists. J Mol Graph Model 25:711–720
    • (2007) J Mol Graph Model , vol.25 , pp. 711-720
    • Jójárt, B.1    Márki, A.2
  • 118
    • 0346996357 scopus 로고    scopus 로고
    • Improving structure-based virtual screening by multivariate analysis of scoring data
    • Jacobsson M, Liden P, Stjernschantz E et al. (2003) Improving structure-based virtual screening by multivariate analysis of scoring data. J Med Chem 46:5781–5789
    • (2003) J Med Chem , vol.46 , pp. 5781-5789
    • Jacobsson, M.1    Liden, P.2    Stjernschantz, E.3


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