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Volumn 152, Issue 1, 2007, Pages 38-52

Chemogenomic approaches to rational drug design

(1)  Rognan, D a  

a CNRS   (France)

Author keywords

Chemogenomics; Ligand; Target; Virtual screening

Indexed keywords

LIGAND;

EID: 34548317031     PISSN: 00071188     EISSN: 14765381     Source Type: Journal    
DOI: 10.1038/sj.bjp.0707307     Document Type: Review
Times cited : (242)

References (90)
  • 1
    • 21044444449 scopus 로고    scopus 로고
    • Pocketome via comprehensive identification and classification of ligand binding envelopes
    • An J, Totrov M, Abagyan R (2005). Pocketome via comprehensive identification and classification of ligand binding envelopes. Mol Cell Proteomics 4: 752-761.
    • (2005) Mol Cell Proteomics , vol.4 , pp. 752-761
    • An, J.1    Totrov, M.2    Abagyan, R.3
  • 2
    • 0027967593 scopus 로고
    • A graph-theoretic approach to the identification of three-dimensional patterns of amino acid side-chains in protein structures
    • Artymiuk PJ, Poirrette AR, Grindley HM, Rice DW, Willett P (1994). A graph-theoretic approach to the identification of three-dimensional patterns of amino acid side-chains in protein structures. J Mol Biol 243: 327-344.
    • (1994) J Mol Biol , vol.243 , pp. 327-344
    • Artymiuk, P.J.1    Poirrette, A.R.2    Grindley, H.M.3    Rice, D.W.4    Willett, P.5
  • 4
    • 10344230435 scopus 로고    scopus 로고
    • Molecular similarity: A key technique in molecular informatics
    • Bender A, Glen RC (2004). Molecular similarity: a key technique in molecular informatics. Org Biomol Chem 2: 3204-3218.
    • (2004) Org Biomol Chem , vol.2 , pp. 3204-3218
    • Bender, A.1    Glen, R.C.2
  • 5
    • 33750986884 scopus 로고    scopus 로고
    • Bayes affinity fingerprints' improve retrieval rates in virtual screening and define orthogonal bioactivity space: When are multitarget drugs a feasible concept?
    • Bender A, Jenkins JL, Glick M, Deng Z, Nettles JH, Davies JW (2006). 'Bayes affinity fingerprints' improve retrieval rates in virtual screening and define orthogonal bioactivity space: when are multitarget drugs a feasible concept? J Chem In Model 46: 2445-2456.
    • (2006) J Chem In Model , vol.46 , pp. 2445-2456
    • Bender, A.1    Jenkins, J.L.2    Glick, M.3    Deng, Z.4    Nettles, J.H.5    Davies, J.W.6
  • 7
    • 33845772315 scopus 로고    scopus 로고
    • Substructure-based support vector machine classifiers for prediction of adverse effects in diverse classes of drugs
    • Bhavani S, Nagargadde A, Thawani A, Sridhar V, Chandra N (2006). Substructure-based support vector machine classifiers for prediction of adverse effects in diverse classes of drugs. J Chem Inf Model 46: 2478-2486.
    • (2006) J Chem Inf Model , vol.46 , pp. 2478-2486
    • Bhavani, S.1    Nagargadde, A.2    Thawani, A.3    Sridhar, V.4    Chandra, N.5
  • 8
    • 26944463088 scopus 로고    scopus 로고
    • Virtual screen for ligands of orphan G protein-coupled receptors
    • Bock JR, Gough DA (2005). Virtual screen for ligands of orphan G protein-coupled receptors. J Chem Inf Model 45: 1402-1414.
    • (2005) J Chem Inf Model , vol.45 , pp. 1402-1414
    • Bock, J.R.1    Gough, D.A.2
  • 11
    • 13444283838 scopus 로고    scopus 로고
    • S4: Structure-based sequence alignments of SCOP superfamilies
    • Casbon J, Saqi MA (2005). S4: structure-based sequence alignments of SCOP superfamilies. Nucleic Acids Res 33: D219-D222.
    • (2005) Nucleic Acids Res , vol.33
    • Casbon, J.1    Saqi, M.A.2
  • 12
    • 23844456015 scopus 로고    scopus 로고
    • Chemical and biological profiling of an annotated compound library directed to the nuclear receptor family
    • Cases M, Garcia-Serna R, Hettne K, Weeber M, van der Lei J, Boyer S et al. (2005). Chemical and biological profiling of an annotated compound library directed to the nuclear receptor family. Curr Top Med Chem 5: 763-772.
    • (2005) Curr Top Med Chem , vol.5 , pp. 763-772
    • Cases, M.1    Garcia-Serna, R.2    Hettne, K.3    Weeber, M.4    van der Lei, J.5    Boyer, S.6
  • 13
    • 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
  • 14
    • 12144249613 scopus 로고    scopus 로고
    • Interaction profiles of protein kinase-inhibitor complexes and their application to virtual screening
    • Chuaqui C, Deng Z, Singh J (2005). Interaction profiles of protein kinase-inhibitor complexes and their application to virtual screening. J Med Chem 48: 121-133.
    • (2005) J Med Chem , vol.48 , pp. 121-133
    • Chuaqui, C.1    Deng, Z.2    Singh, J.3
  • 15
    • 17844369895 scopus 로고    scopus 로고
    • Generalized fragment-substructure based property prediction method
    • Clark M (2005). Generalized fragment-substructure based property prediction method. J Chem Inf Model 45: 30-38.
    • (2005) J Chem Inf Model , vol.45 , pp. 30-38
    • Clark, M.1
  • 16
    • 2942668771 scopus 로고    scopus 로고
    • The design of screening libraries targeted at G-protein coupled receptors
    • Crossley R (2004). The design of screening libraries targeted at G-protein coupled receptors. Curr Top Med Chem 4: 581-588.
    • (2004) Curr Top Med Chem , vol.4 , pp. 581-588
    • Crossley, R.1
  • 17
    • 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 (2004). Structural interaction fingerprint (SIFt): a novel method for analyzing three-dimensional protein-ligand binding interactions. J Med Chem 47: 337-344.
    • (2004) J Med Chem , vol.47 , pp. 337-344
    • Deng, Z.1    Chuaqui, C.2    Singh, J.3
  • 18
    • 31544479320 scopus 로고    scopus 로고
    • Knowledge-based design of target-focused libraries using protein-ligand interaction constraints
    • Deng Z, Chuaqui C, Singh J (2006). Knowledge-based design of target-focused libraries using protein-ligand interaction constraints. J Med Chem 49: 490-500.
    • (2006) J Med Chem , vol.49 , pp. 490-500
    • Deng, Z.1    Chuaqui, C.2    Singh, J.3
  • 19
    • 0024239320 scopus 로고
    • Methods for drug discovery: Development of potent, selective, orally effective cholecystokinin antagonists
    • Evans BE, Rittle KE, Bock MG, DiPardo RM, Freidinger RM, Whitter WL et al. (1988). Methods for drug discovery: development of potent, selective, orally effective cholecystokinin antagonists. J Med Chem 31: 2235-2346.
    • (1988) J Med Chem , vol.31 , pp. 2235-2346
    • Evans, B.E.1    Rittle, K.E.2    Bock, M.G.3    DiPardo, R.M.4    Freidinger, R.M.5    Whitter, W.L.6
  • 21
    • 28844484388 scopus 로고    scopus 로고
    • Incomplete protein packing as a selectivity filter in drug design
    • Fernandez A (2005). Incomplete protein packing as a selectivity filter in drug design. Structure 13: 1829-1836.
    • (2005) Structure , vol.13 , pp. 1829-1836
    • Fernandez, A.1
  • 22
    • 33744800555 scopus 로고    scopus 로고
    • A priori inference of cross reactivity for drug-targeted kinases
    • Fernandez A, Maddipati S (2006). A priori inference of cross reactivity for drug-targeted kinases. J Med Chem 49: 3092-3100.
    • (2006) J Med Chem , vol.49 , pp. 3092-3100
    • Fernandez, A.1    Maddipati, S.2
  • 27
    • 33750303121 scopus 로고    scopus 로고
    • Noise reduction method for molecular interaction energy: Application to in silico drug screening and in silico target protein screening
    • Fukunishi Y, Kubota S, Nakamura H (2006). Noise reduction method for molecular interaction energy: application to in silico drug screening and in silico target protein screening. J Chem Inf Model 46: 2071-2084.
    • (2006) J Chem Inf Model , vol.46 , pp. 2071-2084
    • Fukunishi, Y.1    Kubota, S.2    Nakamura, H.3
  • 28
    • 0031410097 scopus 로고    scopus 로고
    • Clique-detection algorithms for matching three-dimensional molecular structures
    • Gardiner EJ, Artymiuk PJ, Willett P (1997). Clique-detection algorithms for matching three-dimensional molecular structures. J Mol Graph Model 15: 245-253.
    • (1997) J Mol Graph Model , vol.15 , pp. 245-253
    • Gardiner, E.J.1    Artymiuk, P.J.2    Willett, P.3
  • 29
    • 29444457054 scopus 로고    scopus 로고
    • Fold independent structural comparisons of protein-ligand binding sites for exploring functional relationships
    • Gold ND, Jackson RM (2006). Fold independent structural comparisons of protein-ligand binding sites for exploring functional relationships. J Mol Biol 355: 1112-1124.
    • (2006) J Mol Biol , vol.355 , pp. 1112-1124
    • Gold, N.D.1    Jackson, R.M.2
  • 30
    • 0033824470 scopus 로고    scopus 로고
    • DaliLite workbench for protein structure comparison
    • Holm L, Park J (2000). DaliLite workbench for protein structure comparison. Bioinformatics 16: 566-567.
    • (2000) Bioinformatics , vol.16 , pp. 566-567
    • Holm, L.1    Park, J.2
  • 31
    • 33644646963 scopus 로고    scopus 로고
    • Classification and comparison of ligand-binding sites derived from grid-mapped knowledge-based potentials
    • Hoppe C, Steinbeck C, Wohlfahrt G (2006). Classification and comparison of ligand-binding sites derived from grid-mapped knowledge-based potentials. J Mol Graph Model 24: 328-340.
    • (2006) J Mol Graph Model , vol.24 , pp. 328-340
    • Hoppe, C.1    Steinbeck, C.2    Wohlfahrt, G.3
  • 34
    • 0037661398 scopus 로고    scopus 로고
    • A new bioinformatic approach to detect common 3D sites in protein structures
    • Jambon M, Imberty A, Deleage G, Geourjon C (2003). A new bioinformatic approach to detect common 3D sites in protein structures. Proteins 52: 137-145.
    • (2003) Proteins , vol.52 , pp. 137-145
    • Jambon, M.1    Imberty, A.2    Deleage, G.3    Geourjon, C.4
  • 36
  • 37
    • 0041842509 scopus 로고    scopus 로고
    • Identification of protein biochemical functions by similarity search using the molecular surface database eF-site
    • Kinoshita K, Nakamura H (2003). Identification of protein biochemical functions by similarity search using the molecular surface database eF-site. Protein Sci 12: 1589-1595.
    • (2003) Protein Sci , vol.12 , pp. 1589-1595
    • Kinoshita, K.1    Nakamura, H.2
  • 38
    • 0037020329 scopus 로고    scopus 로고
    • Drug design strategies for targeting G-protein-coupled receptors
    • Klabunde T, Hessler G (2002). Drug design strategies for targeting G-protein-coupled receptors. Chembiochem 3: 928-944.
    • (2002) Chembiochem , vol.3 , pp. 928-944
    • Klabunde, T.1    Hessler, G.2
  • 39
    • 28444498830 scopus 로고    scopus 로고
    • Charting biologically relevant chemical space: A structural classification of natural products (SCONP)
    • Koch MA, Schuffenhauer A, Scheck M, Wetzel S, Casaulta M, Odermatt A et al. (2005). Charting biologically relevant chemical space: a structural classification of natural products (SCONP). Proc Natl Acad Sci USA 102: 17272-17277.
    • (2005) Proc Natl Acad Sci USA , vol.102 , pp. 17272-17277
    • Koch, M.A.1    Schuffenhauer, A.2    Scheck, M.3    Wetzel, S.4    Casaulta, M.5    Odermatt, A.6
  • 40
    • 26944485524 scopus 로고    scopus 로고
    • An automated system for the analysis of G protein-coupled receptor transmembrane binding pockets: Alignment, receptor-based pharmacophores, and their application
    • Kratochwil NA, Malherbe P, Lindemann L, Ebeling M, Hoener MC, Muhlemann A et al. (2005). An automated system for the analysis of G protein-coupled receptor transmembrane binding pockets: alignment, receptor-based pharmacophores, and their application. J Chem Inf Model 45: 1324-1336.
    • (2005) J Chem Inf Model , vol.45 , pp. 1324-1336
    • Kratochwil, N.A.1    Malherbe, P.2    Lindemann, L.3    Ebeling, M.4    Hoener, M.C.5    Muhlemann, A.6
  • 43
    • 0035289779 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • Lipinski CA, Lombardo F, Dominy BW, Feeney PJ (2001). Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 46: 3-26.
    • (2001) Adv Drug Deliv Rev , vol.46 , pp. 3-26
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 44
    • 33846933784 scopus 로고    scopus 로고
    • Optimizing scaffold docking by use of molecular interaction fingerprints
    • Marcou G, Rognan D (2006). Optimizing scaffold docking by use of molecular interaction fingerprints. J Chem Info Model 47: 195-207.
    • (2006) J Chem Info Model , vol.47 , pp. 195-207
    • Marcou, G.1    Rognan, D.2
  • 45
    • 0033524009 scopus 로고    scopus 로고
    • Affinity and selectivity of matrix metalloproteinase inhibitors: A chemometrical study from the perspective of ligands and proteins
    • Matter H, Schwab W (1999). Affinity and selectivity of matrix metalloproteinase inhibitors: a chemometrical study from the perspective of ligands and proteins. J Med Chem 42: 4506-4523.
    • (1999) J Med Chem , vol.42 , pp. 4506-4523
    • Matter, H.1    Schwab, W.2
  • 47
    • 33646715920 scopus 로고    scopus 로고
    • The influence of target family and functional activity on the physicochemical properties of pre-clinical compounds
    • Morphy R (2006). The influence of target family and functional activity on the physicochemical properties of pre-clinical compounds. J Med Chem 49: 2969-2978.
    • (2006) J Med Chem , vol.49 , pp. 2969-2978
    • Morphy, R.1
  • 48
    • 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 et al. (2006). In silico guided target identification of a scaffold-focused library: 1,3,5-triazepan-2,6-diones as novel phospholipase A2 inhibitors. J Med Chem 49: 6768-6778.
    • (2006) J Med Chem , vol.49 , pp. 6768-6778
    • Muller, P.1    Lena, G.2    Boilard, E.3    Bezzine, S.4    Lambeau, G.5    Guichard, G.6
  • 49
    • 0037030707 scopus 로고    scopus 로고
    • Structural classification of protein kinases using 3D molecular interaction field analysis of their ligand binding sites: Target family landscapes
    • Naumann T, Matter H (2002). Structural classification of protein kinases using 3D molecular interaction field analysis of their ligand binding sites: target family landscapes. J Med Chem 45: 2366-2378.
    • (2002) J Med Chem , vol.45 , pp. 2366-2378
    • Naumann, T.1    Matter, H.2
  • 50
    • 33750994920 scopus 로고    scopus 로고
    • Bridging chemical and biological space: Target fishing using 2D and 3D molecular descriptors
    • Nettles JH, Jenkins JL, Bender A, Davies JW, Glick M (2006). Bridging chemical and biological space: target fishing using 2D and 3D molecular descriptors. J Med Chem 49: 6802-6810.
    • (2006) J Med Chem , vol.49 , pp. 6802-6810
    • Nettles, J.H.1    Jenkins, J.L.2    Bender, A.3    Davies, J.W.4    Glick, M.5
  • 51
    • 33745391215 scopus 로고    scopus 로고
    • Prediction of biological targets for compounds using multiple-category Bayesian models trained on chemogenomics databases
    • Nidhi, Glick M, Davies JW, Jenkins JL (2006). Prediction of biological targets for compounds using multiple-category Bayesian models trained on chemogenomics databases. J Chem Inf Model 46: 1124-1133.
    • (2006) J Chem Inf Model , vol.46 , pp. 1124-1133
    • Nidhi1    Glick, M.2    Davies, J.W.3    Jenkins, J.L.4
  • 52
    • 0025719208 scopus 로고
    • Efficient detection of three-dimensional structural motifs in biological macromolecules by computer vision techniques
    • Nussinov R, Wolfson HJ (1991). Efficient detection of three-dimensional structural motifs in biological macromolecules by computer vision techniques. Proc Natl Acad Sci USA 88: 10495-10499.
    • (1991) Proc Natl Acad Sci USA , vol.88 , pp. 10495-10499
    • Nussinov, R.1    Wolfson, H.J.2
  • 53
    • 33646251585 scopus 로고    scopus 로고
    • Chemometric analysis of ligand receptor complementarity: Identifying Complementary Ligands Based on Receptor Information (CoLiBRI)
    • Oloff S, Zhang S, Sukumar N, Breneman C, Tropsha A (2006). Chemometric analysis of ligand receptor complementarity: identifying Complementary Ligands Based on Receptor Information (CoLiBRI). J Chem Inf Model 46: 844-851.
    • (2006) J Chem Inf Model , vol.46 , pp. 844-851
    • Oloff, S.1    Zhang, S.2    Sukumar, N.3    Breneman, C.4    Tropsha, A.5
  • 56
    • 1542286205 scopus 로고    scopus 로고
    • Recovering the true targets of specific ligands by virtual screening of the protein data bank
    • Paul N, Kellenberger E, Bret G, Muller P, Rognan D (2004). Recovering the true targets of specific ligands by virtual screening of the protein data bank. Proteins 54: 671-680.
    • (2004) Proteins , vol.54 , pp. 671-680
    • Paul, N.1    Kellenberger, E.2    Bret, G.3    Muller, P.4    Rognan, D.5
  • 57
    • 33644874394 scopus 로고    scopus 로고
    • MODBASE: A database of annotated comparative protein structure models and associated resources
    • Pieper U, Eswar N, Davis FP, Braberg H, Madhusudhan MS, Rossi A et al. (2006). MODBASE: a database of annotated comparative protein structure models and associated resources. Nucleic Acids Res 34: D291-D295.
    • (2006) Nucleic Acids Res , vol.34
    • Pieper, U.1    Eswar, N.2    Davis, F.P.3    Braberg, H.4    Madhusudhan, M.S.5    Rossi, A.6
  • 58
    • 30444435765 scopus 로고    scopus 로고
    • Matrix metalloproteinase target family landscape: A chemometrical approach to ligand selectivity based on protein binding site analysis
    • Pirard B, Matter H (2006). Matrix metalloproteinase target family landscape: a chemometrical approach to ligand selectivity based on protein binding site analysis. J Med Chem 49: 51-69.
    • (2006) J Med Chem , vol.49 , pp. 51-69
    • Pirard, B.1    Matter, H.2
  • 59
    • 33748271948 scopus 로고    scopus 로고
    • Comparison of protein active site structures for functional annotation of proteins and drug design
    • Powers R, Copeland JC, Germer K, Mercier KA, Ramanathan V, Revesz P (2006). Comparison of protein active site structures for functional annotation of proteins and drug design. Proteins 65: 124-135.
    • (2006) Proteins , vol.65 , pp. 124-135
    • Powers, R.1    Copeland, J.C.2    Germer, K.3    Mercier, K.A.4    Ramanathan, V.5    Revesz, P.6
  • 60
    • 0037348826 scopus 로고    scopus 로고
    • Comparison of chemical clustering methods using graph- and fingerprint-based similarity measures
    • Raymond JW, Blankley CJ, Willett P (2003). Comparison of chemical clustering methods using graph- and fingerprint-based similarity measures. J Mol Graph Model 21: 421-433.
    • (2003) J Mol Graph Model , vol.21 , pp. 421-433
    • Raymond, J.W.1    Blankley, C.J.2    Willett, P.3
  • 62
    • 14844343093 scopus 로고    scopus 로고
    • A transmembrane intracellular estrogen receptor mediates rapid cell signaling
    • Revankar CM, Cimino DF, Sklar LA, Arterburn JB, Prossnitz ER (2005). A transmembrane intracellular estrogen receptor mediates rapid cell signaling. Science 307: 1625-1630.
    • (2005) Science , vol.307 , pp. 1625-1630
    • Revankar, C.M.1    Cimino, D.F.2    Sklar, L.A.3    Arterburn, J.B.4    Prossnitz, E.R.5
  • 63
    • 0141521869 scopus 로고    scopus 로고
    • Biological mechanism profiling using an annotated compound library
    • Root DE, Flaherty SP, Kelley BP, Stockwell BR (2003). Biological mechanism profiling using an annotated compound library. Chem Biol 10: 881-892.
    • (2003) Chem Biol , vol.10 , pp. 881-892
    • Root, D.E.1    Flaherty, S.P.2    Kelley, B.P.3    Stockwell, B.R.4
  • 64
    • 0031776823 scopus 로고    scopus 로고
    • Molecular shape comparisons in searches for active sites and functional similarity
    • Rosen M, Lin SL, Wolfson H, Nussinov R (1998). Molecular shape comparisons in searches for active sites and functional similarity. Protein Eng 11: 263-277.
    • (1998) Protein Eng , vol.11 , pp. 263-277
    • Rosen, M.1    Lin, S.L.2    Wolfson, H.3    Nussinov, R.4
  • 65
    • 29144531173 scopus 로고    scopus 로고
    • The druggable genome: An update
    • Russ AP, Lampel S (2005). The druggable genome: an update. Drug Discov Today 10: 1607-1610.
    • (2005) Drug Discov Today , vol.10 , pp. 1607-1610
    • Russ, A.P.1    Lampel, S.2
  • 66
    • 0032572816 scopus 로고    scopus 로고
    • A scoring scheme for discriminating between drugs and nondrugs
    • Sadowski J, Kubinyi H (1998). A scoring scheme for discriminating between drugs and nondrugs. J Med Chem 41: 3325-3329.
    • (1998) J Med Chem , vol.41 , pp. 3325-3329
    • Sadowski, J.1    Kubinyi, H.2
  • 67
    • 3342907009 scopus 로고    scopus 로고
    • Exploring the chemogenomic knowledge space with annotated chemical libraries
    • Savchuk NP, Balakin KV, Tkachenko SE (2004). Exploring the chemogenomic knowledge space with annotated chemical libraries. Curr Opin Chem Biol 8: 412-417.
    • (2004) Curr Opin Chem Biol , vol.8 , pp. 412-417
    • Savchuk, N.P.1    Balakin, K.V.2    Tkachenko, S.E.3
  • 68
    • 0036406643 scopus 로고    scopus 로고
    • A new method to detect related function among proteins independent of sequence and fold homology
    • Schmitt S, Kuhn D, Klebe G (2002). A new method to detect related function among proteins independent of sequence and fold homology. J Mol Biol 323: 387-406.
    • (2002) J Mol Biol , vol.323 , pp. 387-406
    • Schmitt, S.1    Kuhn, D.2    Klebe, G.3
  • 69
    • 33645422011 scopus 로고    scopus 로고
    • Are target-family-privileged substructures truly privileged?
    • Schnur DM, Hermsmeier MA, Tebben AJ (2006). Are target-family-privileged substructures truly privileged? J Med Chem 49: 2000-2009.
    • (2006) J Med Chem , vol.49 , pp. 2000-2009
    • Schnur, D.M.1    Hermsmeier, M.A.2    Tebben, A.J.3
  • 70
    • 0038170311 scopus 로고    scopus 로고
    • Similarity metrics for ligands reflecting the similarity of the target proteins
    • Schuffenhauer A, Floersheim P, Acklin P, Jacoby E (2003). Similarity metrics for ligands reflecting the similarity of the target proteins. J Chem Inf Comput Sci 43: 391-405.
    • (2003) J Chem Inf Comput Sci , vol.43 , pp. 391-405
    • Schuffenhauer, A.1    Floersheim, P.2    Acklin, P.3    Jacoby, E.4
  • 71
    • 0036740917 scopus 로고    scopus 로고
    • Why do we need so many chemical similarity search methods?
    • Sheridan RP, Kearsley SK (2002). Why do we need so many chemical similarity search methods? Drug Discov Today 7: 903-911.
    • (2002) Drug Discov Today , vol.7 , pp. 903-911
    • Sheridan, R.P.1    Kearsley, S.K.2
  • 72
    • 0031715982 scopus 로고    scopus 로고
    • Protein structure alignment by incremental combinatorial extension (CE) of the optimal path
    • Shindyalov IN, Bourne PE (1998). Protein structure alignment by incremental combinatorial extension (CE) of the optimal path. Protein Eng 11: 739-747.
    • (1998) Protein Eng , vol.11 , pp. 739-747
    • Shindyalov, I.N.1    Bourne, P.E.2
  • 73
    • 2442614144 scopus 로고    scopus 로고
    • Recognition of functional sites in protein structures
    • Shulman-Peleg A, Nussinov R, Wolfson HJ (2004). Recognition of functional sites in protein structures. J Mol Biol 339: 607-633.
    • (2004) J Mol Biol , vol.339 , pp. 607-633
    • Shulman-Peleg, A.1    Nussinov, R.2    Wolfson, H.J.3
  • 74
    • 33745095576 scopus 로고    scopus 로고
    • Structural interaction fingerprints: A new approach to organizing, mining, analyzing, and designing protein-small molecule complexes
    • Singh J, Deng Z, Narale G, Chuaqui C (2006). Structural interaction fingerprints: a new approach to organizing, mining, analyzing, and designing protein-small molecule complexes. Chem Biol Drug Des 67: 5-12.
    • (2006) Chem Biol Drug Des , vol.67 , pp. 5-12
    • Singh, J.1    Deng, Z.2    Narale, G.3    Chuaqui, C.4
  • 76
    • 25444447367 scopus 로고    scopus 로고
    • GASH: An improved algorithm for maximizing the number of equivalent residues between two protein structures
    • Standley DM, Toh H, Nakamura H (2005). GASH: an improved algorithm for maximizing the number of equivalent residues between two protein structures. BMC Bioinformatics 6: 221.
    • (2005) BMC Bioinformatics , vol.6 , pp. 221
    • Standley, D.M.1    Toh, H.2    Nakamura, H.3
  • 77
    • 33750339874 scopus 로고    scopus 로고
    • Parallel screening: A novel concept in pharmacophore modeling and virtual screening
    • Steindl TM, Schuster D, Laggner C, Langer T (2006). Parallel screening: a novel concept in pharmacophore modeling and virtual screening. J Chem Inf Model 46: 2146-2157.
    • (2006) J Chem Inf Model , vol.46 , pp. 2146-2157
    • Steindl, T.M.1    Schuster, D.2    Laggner, C.3    Langer, T.4
  • 79
    • 30144441512 scopus 로고    scopus 로고
    • A chemogenomic analysis of the transmembrane binding cavity of human G-protein-coupled receptors
    • Surgand JS, Rodrigo J, Kellenberger E, Rognan D (2006). A chemogenomic analysis of the transmembrane binding cavity of human G-protein-coupled receptors. Proteins 62: 509-538.
    • (2006) Proteins , vol.62 , pp. 509-538
    • Surgand, J.S.1    Rodrigo, J.2    Kellenberger, E.3    Rognan, D.4
  • 82
    • 6444225736 scopus 로고    scopus 로고
    • Prediction of aqueous solubility based on large datasets using several QSPR models utilizing topological structure representation
    • Votano JR, Parham M, Hall LH, Kier LB, Hall LM (2004). Prediction of aqueous solubility based on large datasets using several QSPR models utilizing topological structure representation. Chem Biodivers 1: 1829-1841.
    • (2004) Chem Biodivers , vol.1 , pp. 1829-1841
    • Votano, J.R.1    Parham, M.2    Hall, L.H.3    Kier, L.B.4    Hall, L.M.5
  • 83
    • 0030724039 scopus 로고    scopus 로고
    • TESS: A geometric hashing algorithm for deriving 3D coordinate templates for searching structural databases. Application to enzyme active sites
    • Wallace AC, Borkakoti N, Thornton JM (1997). TESS: a geometric hashing algorithm for deriving 3D coordinate templates for searching structural databases. Application to enzyme active sites. Protein Sci 6: 2308-2323.
    • (1997) Protein Sci , vol.6 , pp. 2308-2323
    • Wallace, A.C.1    Borkakoti, N.2    Thornton, J.M.3
  • 84
    • 33845748281 scopus 로고    scopus 로고
    • Genetic algorithm-optimized QSPR models for bioavailability, protein binding, and urinary excretion
    • Wang J, Krudy G, Xie XQ, Wu C, Holland G (2006). Genetic algorithm-optimized QSPR models for bioavailability, protein binding, and urinary excretion. J Chem Inf Model 46: 2674-2683.
    • (2006) J Chem Inf Model , vol.46 , pp. 2674-2683
    • Wang, J.1    Krudy, G.2    Xie, X.Q.3    Wu, C.4    Holland, G.5
  • 85
    • 1642540579 scopus 로고    scopus 로고
    • Unexpected nanomolar inhibition of carbonic anhydrase by COX-2-selective celecoxib: New pharmacological opportunities due to related binding site recognition
    • Weber A, Casini A, Heine A, Kuhn D, Supuran CT, Scozzafava A et al. (2004). Unexpected nanomolar inhibition of carbonic anhydrase by COX-2-selective celecoxib: new pharmacological opportunities due to related binding site recognition. J Med Chem 47: 550-557.
    • (2004) J Med Chem , vol.47 , pp. 550-557
    • Weber, A.1    Casini, A.2    Heine, A.3    Kuhn, D.4    Supuran, C.T.5    Scozzafava, A.6
  • 86
    • 0023965741 scopus 로고
    • SMILES 1. Introduction and encoding rules
    • Weininger D (1988). SMILES 1. Introduction and encoding rules. J Chem Inf Comput Sci 28: 31-36.
    • (1988) J Chem Inf Comput Sci , vol.28 , pp. 31-36
    • Weininger, D.1
  • 87
    • 33751246188 scopus 로고    scopus 로고
    • Similarity-based virtual screening using 2D fingerprints
    • Willett P (2006). Similarity-based virtual screening using 2D fingerprints. Drug Discov Today 11: 1046-1053.
    • (2006) Drug Discov Today , vol.11 , pp. 1046-1053
    • Willett, P.1
  • 89
    • 4143122120 scopus 로고    scopus 로고
    • Classification of kinase inhibitors using a Bayesian model
    • Xia X, Maliski EG, Gallant P, Rogers D (2004). Classification of kinase inhibitors using a Bayesian model. J Med Chem 47: 4463-4470.
    • (2004) J Med Chem , vol.47 , pp. 4463-4470
    • Xia, X.1    Maliski, E.G.2    Gallant, P.3    Rogers, D.4
  • 90
    • 30144443247 scopus 로고    scopus 로고
    • Similarity networks of protein binding sites
    • Zhang Z, Grigorov MG (2006). Similarity networks of protein binding sites. Proteins 62: 470-478.
    • (2006) Proteins , vol.62 , pp. 470-478
    • Zhang, Z.1    Grigorov, M.G.2


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