메뉴 건너뛰기




Volumn , Issue , 2012, Pages 263-301

Computational Multitarget Drug Discovery

Author keywords

Computational methods and virtual hits; Ligand target, binding affinity in target elucidation; Multitarget

Indexed keywords


EID: 84886052068     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9781118098141.ch13     Document Type: Chapter
Times cited : (19)

References (132)
  • 2
    • 44449099895 scopus 로고
    • The morphology and motility of Proteus vulgaris and other organisms cultured in the presence of penicillin
    • Fleming, A.; Voureka, A.; Kramer, I. R.; Hughes, W. H. (1950), The morphology and motility of Proteus vulgaris and other organisms cultured in the presence of penicillin, J. Gen. Microbiol. 4, 257-269.
    • (1950) J. Gen. Microbiol. , vol.4 , pp. 257-269
    • Fleming, A.1    Voureka, A.2    Kramer, I.R.3    Hughes, W.H.4
  • 3
    • 23844449940 scopus 로고    scopus 로고
    • Computer-based de novo design of drug-like molecules
    • Schneider, G.; Fechner, U. (2005), Computer-based de novo design of drug-like molecules, Nature Rev Drug Discov. 4, 649-663.
    • (2005) Nature Rev Drug Discov. , vol.4 , pp. 649-663
    • Schneider, G.1    Fechner, U.2
  • 4
    • 0037374498 scopus 로고    scopus 로고
    • The price of innovation: new estimates of drug development costs
    • DiMasi, J. A.; Hansen, R. W.; Grabowski, H. G. (2003), The price of innovation: new estimates of drug development costs, J Health Econ. 22(2), 151-185.
    • (2003) J Health Econ. , vol.22 , Issue.2 , pp. 151-185
    • DiMasi, J.A.1    Hansen, R.W.2    Grabowski, H.G.3
  • 5
    • 33645675960 scopus 로고    scopus 로고
    • Estimating the cost of new drug development: Is it really 802 million dollars?
    • Adams, C.; Brantner, V. (2006), Estimating the cost of new drug development: Is it really 802 million dollars? Health Aff. (Millwood) 25(2), 420-428.
    • (2006) Health Aff. (Millwood) , vol.25 , Issue.2 , pp. 420-428
    • Adams, C.1    Brantner, V.2
  • 8
    • 35748954342 scopus 로고    scopus 로고
    • Identification of potential HIV-1 targets of minocycline
    • Jenwitheesuk, E.; Samudrala, R. (2007), Identification of potential HIV-1 targets of minocycline, Bioinformatics 23(20), 2797-2799.
    • (2007) Bioinformatics , vol.23 , Issue.20 , pp. 2797-2799
    • Jenwitheesuk, E.1    Samudrala, R.2
  • 10
    • 0033800566 scopus 로고    scopus 로고
    • Lowaffinity channel blocking (uncompetitive)NMDA receptor antagonists as therapeutic agents-towards an understanding of their favorable tolerability
    • Rogawski, M. A. (2000), Lowaffinity channel blocking (uncompetitive)NMDA receptor antagonists as therapeutic agents-towards an understanding of their favorable tolerability, Amino Acids 19, 133-149.
    • (2000) Amino Acids , vol.19 , pp. 133-149
    • Rogawski, M.A.1
  • 11
    • 0037780064 scopus 로고    scopus 로고
    • High-affinity inhibition of a family of Plasmodium falciparum proteases by a designed adaptive inhibitor
    • Nezami, A.; Kimura, T.; Hidaka, K.; Kiso, A.; Liu, J.; Kiso,Y.; Goldberg,D. E.; Freire, E. (2003), High-affinity inhibition of a family of Plasmodium falciparum proteases by a designed adaptive inhibitor, Biochemistry 42(28), 8459-8464.
    • (2003) Biochemistry , vol.42 , Issue.28 , pp. 8459-8464
    • Nezami, A.1    Kimura, T.2    Hidaka, K.3    Kiso, A.4    Liu, J.5    Kiso, Y.6    Goldberg, D.E.7    Freire, E.8
  • 12
    • 15044349115 scopus 로고    scopus 로고
    • The efficiency of multi-target drugs: The network approach might help drug design
    • Csermely, P.; Agoston, V.; Pongor, S. (2005), The efficiency of multi-target drugs: The network approach might help drug design, Trends Pharmacol. Sci. 26, 187-182.
    • (2005) Trends Pharmacol. Sci. , vol.26 , pp. 187-182
    • Csermely, P.1    Agoston, V.2    Pongor, S.3
  • 13
    • 35748954342 scopus 로고    scopus 로고
    • Identification of potential HIV-1 targets of minocycline
    • Samudrala, R.; Jenwitheesuk, E. (2007), Identification of potential HIV-1 targets of minocycline, Bioinformatics 23, 2797-2799.
    • (2007) Bioinformatics , vol.23 , pp. 2797-2799
    • Samudrala, R.1    Jenwitheesuk, E.2
  • 14
    • 77957784414 scopus 로고    scopus 로고
    • European materia medica in historical texts: Longevity of a tradition and implications for future use
    • de Vos, P. (2010), European materia medica in historical texts: Longevity of a tradition and implications for future use, J. Ethnopharmacol. 132(1), 28-47.
    • (2010) J. Ethnopharmacol. , vol.132 , Issue.1 , pp. 28-47
    • de Vos, P.1
  • 15
    • 39049186125 scopus 로고    scopus 로고
    • An insight into the practice of pharmacy in ancient Egypt
    • Campbell, J.; Campbell, J.; David, R. (2005), An insight into the practice of pharmacy in ancient Egypt, Pharm. Hist. 35(4), 62-68.
    • (2005) Pharm. Hist. , vol.35 , Issue.4 , pp. 62-68
    • Campbell, J.1    Campbell, J.2    David, R.3
  • 18
    • 0033759258 scopus 로고    scopus 로고
    • In the arms of Morpheus the development of morphine for postoperative pain relief
    • Hamilton, G. R.; Baskett, T. F. (2000), In the arms of Morpheus the development of morphine for postoperative pain relief, Can. J. Anaesth. 47(4), 367-374.
    • (2000) Can. J. Anaesth. , vol.47 , Issue.4 , pp. 367-374
    • Hamilton, G.R.1    Baskett, T.F.2
  • 19
    • 5544260079 scopus 로고
    • Die behandlung der syphilis mit dem ehrlichschen präparat 606
    • Ehrlich, P. (1910), Die behandlung der syphilis mit dem ehrlichschen präparat 606, Dsch. Med. Wochenschrift 1893-1896.
    • (1910) Dsch. Med. Wochenschrift , pp. 1893-1896
    • Ehrlich, P.1
  • 21
    • 44449085539 scopus 로고    scopus 로고
    • Paul Ehrlich's magic bullet concept: 100 years of progress
    • Strebhardt, K.; Ullrich, A. (2008), Paul Ehrlich's magic bullet concept: 100 years of progress, Nature Rev. Cancer 8(6), 473-480.
    • (2008) Nature Rev. Cancer , vol.8 , Issue.6 , pp. 473-480
    • Strebhardt, K.1    Ullrich, A.2
  • 23
    • 33746381549 scopus 로고    scopus 로고
    • Aclinical drug library screen identifies astemizole as an antimalarial agent
    • Chong,C. R.; Chen, X.; Shi, L.; Liu, J.O.; Sullivan, D. J., Jr., (2006),Aclinical drug library screen identifies astemizole as an antimalarial agent, Nature Chem. Biol. 2, 415-416.
    • (2006) Nature Chem. Biol. , vol.2 , pp. 415-416
    • Chong, C.R.1    Chen, X.2    Shi, L.3    Liu, J.O.4    Sullivan Jr., D.J.5
  • 25
    • 0034678033 scopus 로고    scopus 로고
    • Target-oriented and diversity-oriented organic synthesis in drug discovery
    • Schreiber, S.L. (2000), Target-oriented and diversity-oriented organic synthesis in drug discovery. Science, 287(5460), 1964-1969.
    • (2000) Science , vol.287 , Issue.5460 , pp. 1964-1969
    • Schreiber, S.L.1
  • 27
    • 0017098490 scopus 로고
    • Pattern recognition. Classification of therapeutic agents according to pharmacophores
    • Cammarata, A.; Menon, G. K. (1976), Pattern recognition. Classification of therapeutic agents according to pharmacophores, J. Med. Chem. 19(6), 739-748.
    • (1976) J. Med. Chem. , vol.19 , Issue.6 , pp. 739-748
    • Cammarata, A.1    Menon, G.K.2
  • 28
    • 0242677271 scopus 로고
    • Quantitative approach to biochemical structure-activity relationships
    • Hansch, C. (1969), Quantitative approach to biochemical structure-activity relationships, Acc. Chem. Res. 2(8), 232-239.
    • (1969) Acc. Chem. Res. , vol.2 , Issue.8 , pp. 232-239
    • Hansch, C.1
  • 34
    • 0017272554 scopus 로고
    • Enzyme recruitment in evolution of new function
    • Jensen, R. A. (1976), Enzyme recruitment in evolution of new function, Annu. Rev. Microbiol. 30, 409-425.
    • (1976) Annu. Rev. Microbiol. , vol.30 , pp. 409-425
    • Jensen, R.A.1
  • 35
    • 33748525883 scopus 로고    scopus 로고
    • Enzyme promiscuity: Evolutionary and mechanistic aspects
    • Khersonsky, O.; Roodveldt, C.; Tawfik, D. S. (2006), Enzyme promiscuity: Evolutionary and mechanistic aspects, Curr. Opin. Chem. Biol. 10(5), 498-508.
    • (2006) Curr. Opin. Chem. Biol. , vol.10 , Issue.5 , pp. 498-508
    • Khersonsky, O.1    Roodveldt, C.2    Tawfik, D.S.3
  • 36
    • 79251482424 scopus 로고    scopus 로고
    • Disease risk of missense mutations using structural inference from predicted function
    • Horst, J. A.;Wang, K.; Horst, O.V.; Cunningham, M. L.; Samudrala, R. (2010),Disease risk of missense mutations using structural inference from predicted function, Curr. Protein Pept. Sci. 11(7), 500-515.
    • (2010) Curr. Protein Pept. Sci. , vol.11 , Issue.7 , pp. 500-515
    • Horst, J.A.1    Wang, K.2    Horst, O.V.3    Cunningham, M.L.4    Samudrala, R.5
  • 37
    • 16244398637 scopus 로고    scopus 로고
    • PIRSpred: Aweb server for reliable HIV-1 protein-inhibitor resistance/susceptibility prediction
    • Jenwitheesuk, E.;Wang, K.; Mittler, J. E.; Samudrala, R. (2005), PIRSpred: Aweb server for reliable HIV-1 protein-inhibitor resistance/susceptibility prediction, Trends Microbiol. 13(4), 150-151.
    • (2005) Trends Microbiol. , vol.13 , Issue.4 , pp. 150-151
    • Jenwitheesuk, E.1    Wang, K.2    Mittler, J.E.3    Samudrala, R.4
  • 38
    • 30144443169 scopus 로고    scopus 로고
    • Systems-ADME/Tox: Resources and network approaches
    • Ekins, S. (2005), Systems-ADME/Tox: Resources and network approaches, J. Pharmacol. Toxicol. Meth. 53(1), 38-66.
    • (2005) J. Pharmacol. Toxicol. Meth. , vol.53 , Issue.1 , pp. 38-66
    • Ekins, S.1
  • 40
    • 1642323740 scopus 로고    scopus 로고
    • Protein kinase inhibitors: insights into drug design from structure
    • Noble, M. E.; Endicott, J. A.; Johnson, L. N. (2004), Protein kinase inhibitors: insights into drug design from structure, Science. 303(5665), 1800-1805.
    • (2004) Science. , vol.303 , Issue.5665 , pp. 1800-1805
    • Noble, M.E.1    Endicott, J.A.2    Johnson, L.N.3
  • 42
    • 10644241872 scopus 로고    scopus 로고
    • Identification of novel parasitic cysteine protease inhibitors using virtual screening. 1. The ChemBridge database
    • Desai, P. V.; Patny, A.; Sabnis, Y.; Tekwani, B.; Gut, J.; Rosenthal, P.; Srivastava, A.; Avery, M. (2004), Identification of novel parasitic cysteine protease inhibitors using virtual screening. 1. The ChemBridge database, J. Med. Chem. 47(26), 6609-6615.
    • (2004) J. Med. Chem. , vol.47 , Issue.26 , pp. 6609-6615
    • Desai, P.V.1    Patny, A.2    Sabnis, Y.3    Tekwani, B.4    Gut, J.5    Rosenthal, P.6    Srivastava, A.7    Avery, M.8
  • 43
    • 33644854957 scopus 로고    scopus 로고
    • Identification of novel parasitic cysteine protease inhibitors by use of virtual screening. 2. The available chemical directory
    • Desai, P. V.; Patny, A.; Gut, J.; Rosenthal, P. J.; Tekwani, B.; Srivastava, A.; Avery, M. (2006), Identification of novel parasitic cysteine protease inhibitors by use of virtual screening. 2. The available chemical directory, J. Med. Chem. 49(5), 1576-1584.
    • (2006) J. Med. Chem. , vol.49 , Issue.5 , pp. 1576-1584
    • Desai, P.V.1    Patny, A.2    Gut, J.3    Rosenthal, P.J.4    Tekwani, B.5    Srivastava, A.6    Avery, M.7
  • 44
    • 34548024383 scopus 로고    scopus 로고
    • Tolerability, pharmacokinetics, and neuroendocrine effects of PRX-00023, a novel 5-HT1A agonist, in healthy subjects
    • de Paulis, T.; Reinhard, J. F., Jr., ; Oshana, S.; Kauffman, M.; Donahue, S. (2007), Tolerability, pharmacokinetics, and neuroendocrine effects of PRX-00023, a novel 5-HT1A agonist, in healthy subjects J. Clin. Pharmacol. 47, 817-824.
    • (2007) J. Clin. Pharmacol. , vol.47 , pp. 817-824
    • de Paulis, T.1    Reinhard Jr., J.F.2    Oshana, S.3    Kauffman, M.4    Donahue, S.5
  • 45
    • 40949124826 scopus 로고    scopus 로고
    • Effects of PRX-00023, a novel, selective serotonin 1A receptor agonist on measures of anxiety and depression in generalized anxiety disorder: Results of a double-blind, placebo-controlled trial
    • Rickels, K.; Mathew, S.; Banov, M. D.; Zimbroff, D. L.; Oshana, S.; Parsons, E. C. Jr.; Donahue, S. R.; Kauffman, M.; Iyer, G. R.; Reinhard, J. F. Jr., (2008), Effects of PRX-00023, a novel, selective serotonin 1A receptor agonist on measures of anxiety and depression in generalized anxiety disorder: Results of a double-blind, placebo-controlled trial, J. Clin. Psychopharmacol. 28, 235-239.
    • (2008) J. Clin. Psychopharmacol. , vol.28 , pp. 235-239
    • Rickels, K.1    Mathew, S.2    Banov, M.D.3    Zimbroff, D.L.4    Oshana, S.5    Parsons Jr., E.C.6    Donahue, S.R.7    Kauffman, M.8    Iyer, G.R.9    Reinhard, Jr.J.F.10
  • 46
    • 0032568207 scopus 로고    scopus 로고
    • Progress and problems in the fight against AIDS
    • Hirschel, B.; Francioli, P. (1998), Progress and problems in the fight against AIDS, New Engl. J. Med. 338(13), 906-908.
    • (1998) New Engl. J. Med. , vol.338 , Issue.13 , pp. 906-908
    • Hirschel, B.1    Francioli, P.2
  • 48
    • 33746381549 scopus 로고    scopus 로고
    • A clinical drug library screen identifies astemizole as an antimalarial agent
    • Chong, C. R.; Chen, X.; Shi, L.; Liu, J. O.; Sullivan, D. J., Jr., (2006), A clinical drug library screen identifies astemizole as an antimalarial agent, Nat. Chem. Biol. 2(8), 415-416.
    • (2006) Nat. Chem. Biol. , vol.2 , Issue.8 , pp. 415-416
    • Chong, C.R.1    Chen, X.2    Shi, L.3    Liu, J.O.4    Sullivan Jr., D.J.5
  • 53
    • 0034719423 scopus 로고    scopus 로고
    • Structure-based discovery of small molecule inhibitors targeted to protein tyrosine phosphatase 1B
    • Sarmiento, M.; Wu, L.; Keng, Y. F.; Song, L.; Luo, Z.; Huang, Z.; Wu, GZ.; Yuan, AK.; Zhang, Z. Y. (2000), Structure-based discovery of small molecule inhibitors targeted to protein tyrosine phosphatase 1B, J. Med. Chem. 43(2), 146-155.
    • (2000) J. Med. Chem. , vol.43 , Issue.2 , pp. 146-155
    • Sarmiento, M.1    Wu, L.2    Keng, Y.F.3    Song, L.4    Luo, Z.5    Huang, Z.6    Wu, G.Z.7    Yuan, A.K.8    Zhang, Z.Y.9
  • 55
    • 0037133223 scopus 로고    scopus 로고
    • Identification and characterization of allophenylnorstatine-based inhibitors of plasmepsin II
    • Nezami, A.; Luque, I.; Kimura, T.; Kiso, Y.; Freire, E. (2002), Identification and characterization of allophenylnorstatine-based inhibitors of plasmepsin II, an antimalarial target, Biochemistry. 41(7), 2273-2280.
    • (2002) An antimalarial target, Biochemistry , vol.41 , Issue.7 , pp. 2273-2280
    • Nezami, A.1    Luque, I.2    Kimura, T.3    Kiso, Y.4    Freire, E.5
  • 56
    • 0037780064 scopus 로고    scopus 로고
    • High-affinity inhibition of a family of Plasmodium falciparum proteases by a designed adaptive inhibitor
    • Nezami, A.; Kimura, T.; Hidaka, K.; Kiso, A.; Liu, J.; Kiso, Y.; Goldberg, DE.; Freire, E. (2002), High-affinity inhibition of a family of Plasmodium falciparum proteases by a designed adaptive inhibitor. Biochemistry. 42(28), 8459-8464.
    • (2002) Biochemistry , vol.42 , Issue.28 , pp. 8459-8464
    • Nezami, A.1    Kimura, T.2    Hidaka, K.3    Kiso, A.4    Liu, J.5    Kiso, Y.6    Goldberg, D.E.7    Freire, E.8
  • 57
    • 10644241872 scopus 로고    scopus 로고
    • Identification of novel parasitic cysteine protease inhibitors using virtual screening. 1. The ChemBridge database
    • Desai, PV.; Patny, A.; Sabnis, Y.; Tekwani, B.; Gut, J.; Rosenthal, P.; Srivastava, A.; Avery, M.; (2008), Identification of novel parasitic cysteine protease inhibitors using virtual screening. 1. The ChemBridge database. J. Med. Chem. 47(26), 6609-6615.
    • (2008) J. Med. Chem. , vol.47 , Issue.26 , pp. 6609-6615
    • Desai, P.V.1    Patny, A.2    Sabnis, Y.3    Tekwani, B.4    Gut, J.5    Rosenthal, P.6    Srivastava, A.7    Avery, M.8
  • 58
    • 33644854957 scopus 로고    scopus 로고
    • Identification of novel parasitic cysteine protease inhibitors by use of virtual screening. 2. The available chemical directory
    • Desai, P. V.; Patny, A.; Gut, J.; Rosenthal, P. J.; Tekwani, B.; Srivastava, A.; Avery,M.; (2003), Identification of novel parasitic cysteine protease inhibitors by use of virtual screening. 2. The available chemical directory. J. Med. Chem. 49(5), 1576-1584.
    • (2003) J. Med. Chem. , vol.49 , Issue.5 , pp. 1576-1584
    • Desai, P.V.1    Patny, A.2    Gut, J.3    Rosenthal, P.J.4    Tekwani, B.5    Srivastava, A.6    Avery, M.7
  • 63
    • 20444484434 scopus 로고    scopus 로고
    • A decade of CASP: Progress, bottlenecks and prognosis in protein structure prediction
    • Moult, J. (2005), A decade of CASP: Progress, bottlenecks and prognosis in protein structure prediction, Curr. Opin. Struct. Biol. 15(3), 285-289.
    • (2005) Curr. Opin. Struct. Biol. , vol.15 , Issue.3 , pp. 285-289
    • Moult, J.1
  • 64
    • 8844263008 scopus 로고    scopus 로고
    • Docking and scoring in virtual screening for drug discovery: Methods and applications
    • Kitchen, D. B.; Decornez, H.; Furr, J. R.; Bajorath, J. (2004), Docking and scoring in virtual screening for drug discovery: Methods and applications, Nature Rev. Drug Discov. 3, 935-949.
    • (2004) Nature Rev. Drug Discov. , vol.3 , pp. 935-949
    • Kitchen, D.B.1    Decornez, H.2    Furr, J.R.3    Bajorath, J.4
  • 65
    • 66249122733 scopus 로고    scopus 로고
    • A generalized knowledge-based discriminatory function for biomolecular interactions
    • Bernard, B.; Samudrala, R. (2009), A generalized knowledge-based discriminatory function for biomolecular interactions, Proteins 76: 115-128.
    • (2009) Proteins , vol.76 , pp. 115-128
    • Bernard, B.1    Samudrala, R.2
  • 67
    • 0001858251 scopus 로고
    • Application of a theory of enzyme specificity to protein synthesis
    • Koshland, D. E. (1958), Application of a theory of enzyme specificity to protein synthesis, Proc. Natl. Acad. Sci. USA 44(2), 98-104.
    • (1958) Proc. Natl. Acad. Sci. USA , vol.44 , Issue.2 , pp. 98-104
    • Koshland, D.E.1
  • 69
    • 79251524915 scopus 로고    scopus 로고
    • Can we trust docking results? Evaluation of seven commonly used programs on PDBbind database
    • Plewczynski, D.; Laźniewski, M.; Augustyniak, R.; Ginalski K. (2010), Can we trust docking results? Evaluation of seven commonly used programs on PDBbind database, J. Comput. Chem. 4, 742-755.
    • (2010) J. Comput. Chem. , vol.4 , pp. 742-755
    • Plewczynski, D.1    Laźniewski, M.2    Augustyniak, R.3    Ginalski, K.4
  • 70
    • 0035025191 scopus 로고    scopus 로고
    • DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases J
    • Ewing, T. J.; Makino, S.; Skillman, A. G.; Kuntz, I. D. (2001), DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases J. Comput.-Aid. Mol. Design 15, 411-428.
    • (2001) Comput.-Aid. Mol. Design , vol.15 , pp. 411-428
    • Ewing, T.J.1    Makino, S.2    Skillman, A.G.3    Kuntz, I.D.4
  • 71
    • 0001195575 scopus 로고
    • On the determination of molecular fields
    • Lennard-Jones, J. E. (1924), On the determination of molecular fields, Proc. Roy. Soc. Lond. A 106(738), 463-477.
    • (1924) Proc. Roy. Soc. Lond. A , vol.106 , Issue.738 , pp. 463-477
    • Lennard-Jones, J.E.1
  • 73
    • 0242443693 scopus 로고    scopus 로고
    • Force fields for protein simulations
    • Ponder, J.W.; Case, D. A. (2003), Force fields for protein simulations, Adv. Protein Chem. 66, 27-85.
    • (2003) Adv. Protein Chem. , vol.66 , pp. 27-85
    • Ponder, J.W.1    Case, D.A.2
  • 75
    • 0242348704 scopus 로고    scopus 로고
    • Identifying inhibitors of the SARS coronavirus proteinase
    • Jenwitheesuk, E.; Samudrala, R. (2003), Identifying inhibitors of the SARS coronavirus proteinase, BioMed Central Lett. 13(22), 3989-3992.
    • (2003) BioMed Central Lett. , vol.13 , Issue.22 , pp. 3989-3992
    • Jenwitheesuk, E.1    Samudrala, R.2
  • 76
    • 33646238690 scopus 로고    scopus 로고
    • A knowledge-based scoring function based on residue triplets for protein structure prediction
    • Ngan, S.-C.; Inouye, M.; Samudrala, R. (2006), A knowledge-based scoring function based on residue triplets for protein structure prediction, Protein Eng. Design Select. 19, 187-193.
    • (2006) Protein Eng. Design Select. , vol.19 , pp. 187-193
    • Ngan, S.-C.1    Inouye, M.2    Samudrala, R.3
  • 77
    • 0001752768 scopus 로고    scopus 로고
    • The Cambridge Structural Database: A quarter of a million crystal structures and rising
    • Allen, F. H. (2002), The Cambridge Structural Database: A quarter of a million crystal structures and rising, Acta Crystallogr. B. 58(3), 380-388.
    • (2002) Acta Crystallogr. B. , vol.58 , Issue.3 , pp. 380-388
    • Allen, F.H.1
  • 80
    • 0037133223 scopus 로고    scopus 로고
    • Identification and characterization of allophenylnorstatine-based inhibitors of plasmepsin II
    • Nezami, A.; Laque, I.; Kimura, T.; Kiso, Y.; Freire, E. (2002), Identification and characterization of allophenylnorstatine-based inhibitors of plasmepsin II, an antimalarial target, Biochemistry 41, 2273-2280.
    • (2002) An antimalarial target, Biochemistry , vol.41 , pp. 2273-2280
    • Nezami, A.1    Laque, I.2    Kimura, T.3    Kiso, Y.4    Freire, E.5
  • 81
    • 29444457054 scopus 로고    scopus 로고
    • SitesBase: Fold independent structural comparisons of protein-ligand binding sites for exploring functional relationships
    • Gold, N. D.; Jackson, R. M. (2006), SitesBase: 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
  • 82
    • 73349097886 scopus 로고    scopus 로고
    • Rapid comparison of protein binding site surfaces with property encoded shape distributions
    • Das, S.; Kokardekar, A.; Breneman, C. M. (2009), Rapid comparison of protein binding site surfaces with property encoded shape distributions, J. Chem. Inform. Model. 49, 2863-2872.
    • (2009) J. Chem. Inform. Model. , vol.49 , pp. 2863-2872
    • Das, S.1    Kokardekar, A.2    Breneman, C.M.3
  • 83
    • 66149131771 scopus 로고    scopus 로고
    • Development and validation of a novel protein-ligand fingerprint to mine chemogenomic space: Application toGprotein-coupled receptors and their ligands
    • Weill, N.; Rognan, D. (2009), Development and validation of a novel protein-ligand fingerprint to mine chemogenomic space: Application toGprotein-coupled receptors and their ligands, J. Chem. Inform. Model. 49(4), 1049-1062.
    • (2009) J. Chem. Inform. Model. , vol.49 , Issue.4 , pp. 1049-1062
    • Weill, N.1    Rognan, D.2
  • 84
    • 78049444594 scopus 로고    scopus 로고
    • VASP: Avolumetric analysis of surface properties yields insights into protein-ligand binding specificity
    • Chen, B. Y.; Honig, B. (2010), VASP: Avolumetric analysis of surface properties yields insights into protein-ligand binding specificity, PLoS Comput. Biol. 6, e1000881.
    • (2010) PLoS Comput. Biol. , vol.6
    • Chen, B.Y.1    Honig, B.2
  • 85
    • 33748505263 scopus 로고    scopus 로고
    • Incorporating background frequency improves entropybased residue conservation measures
    • Wang, K.; Samudrala, R. (2006), Incorporating background frequency improves entropybased residue conservation measures, BioMed Central Bioinform. 7, 385.
    • (2006) BioMed Central Bioinform. , vol.7 , pp. 385
    • Wang, K.1    Samudrala, R.2
  • 86
    • 77956341043 scopus 로고    scopus 로고
    • A protein sequence meta-functional signature for calcium binding residue prediction
    • Horst, J. A.; Samudrala, R. (2010), A protein sequence meta-functional signature for calcium binding residue prediction, Pattern Recogn. Lett. 31(14), 2103-2112.
    • (2010) Pattern Recogn. Lett. , vol.31 , Issue.14 , pp. 2103-2112
    • Horst, J.A.1    Samudrala, R.2
  • 87
    • 19444367377 scopus 로고    scopus 로고
    • Active site identification through geometry-based and sequence profile-based calculations: Burial of catalytic clefts
    • Greaves, R.;Warwicker, J. (2005), Active site identification through geometry-based and sequence profile-based calculations: Burial of catalytic clefts, J. Mol. Biol. 349(3), 547-557.
    • (2005) J. Mol. Biol. , vol.349 , Issue.3 , pp. 547-557
    • Greaves, R.1    Warwicker, J.2
  • 89
    • 74249093706 scopus 로고    scopus 로고
    • Assessment of ligand binding residue predictions in CASP8
    • Suppl. 9
    • Lopez, G.; Ezkurdia, I.; Tress, M. L. (2009), Assessment of ligand binding residue predictions in CASP8, Proteins 77 (Suppl. 9), 138-146.
    • (2009) Proteins , vol.77 , pp. 138-146
    • Lopez, G.1    Ezkurdia, I.2    Tress, M.L.3
  • 90
    • 77954065271 scopus 로고    scopus 로고
    • I-TASSER: A unified platform for automated protein structure and function prediction
    • Roy, A.; Kucukural, A.; Zhang Y. (2010), I-TASSER: A unified platform for automated protein structure and function prediction, Nature Protoc. 5, 725-738.
    • (2010) Nature Protoc. , vol.5 , pp. 725-738
    • Roy, A.1    Kucukural, A.2    Zhang, Y.3
  • 92
    • 40049091146 scopus 로고    scopus 로고
    • Prediction of protein functional residues from sequence by probability density estimation
    • Fischer, J. D.; Mayer, C. E.; Söding, J. (2008), Prediction of protein functional residues from sequence by probability density estimation, Bioinformatics 24(5), 613-620.
    • (2008) Bioinformatics , vol.24 , Issue.5 , pp. 613-620
    • Fischer, J.D.1    Mayer, C.E.2    Söding, J.3
  • 93
    • 52949098360 scopus 로고    scopus 로고
    • Protein metafunctional signatures from combining sequence, structure, evolution, and amino acid property information
    • Wang, K.; Horst, J. A.; Cheng, G.; Nickle, D. C.; Samudrala, R. (2008), Protein metafunctional signatures from combining sequence, structure, evolution, and amino acid property information. PLoS. Comput. Biol. 4(9), e1000181.
    • (2008) PLoS. Comput. Biol. , vol.4 , Issue.9
    • Wang, K.1    Horst, J.A.2    Cheng, G.3    Nickle, D.C.4    Samudrala, R.5
  • 94
    • 23144448512 scopus 로고    scopus 로고
    • ConSurf 2005: The projection of evolutionary conservation scores of residues on protein structures
    • Landau, M.; Mayrose, I.; Rosenberg, Y.; Glaser, F.; Martz, E.; Pupko, T.; Ben-Tal, N. (2005), ConSurf 2005: The projection of evolutionary conservation scores of residues on protein structures, Nucl. Acids Res. 33, W299-W302.
    • (2005) Nucl. Acids Res. , vol.33
    • Landau, M.1    Mayrose, I.2    Rosenberg, Y.3    Glaser, F.4    Martz, E.5    Pupko, T.6    Ben-Tal, N.7
  • 97
    • 39449115394 scopus 로고    scopus 로고
    • I-TASSER server for protein 3D structure prediction
    • Zhang, Y. (2008), I-TASSER server for protein 3D structure prediction, BioMed Central. Bioinform. 9, 40.
    • (2008) BioMed Central. Bioinform. , vol.9 , pp. 40
    • Zhang, Y.1
  • 98
    • 33645793799 scopus 로고    scopus 로고
    • Structure modeling of all identified G protein-coupled receptors in the human genome
    • Zhang, Y.; Devries, M. E.; Skolnick, J. (2006), Structure modeling of all identified G protein-coupled receptors in the human genome, PLoS Comput. Biol. 2(2), e13.
    • (2006) PLoS Comput. Biol. , vol.2 , Issue.2
    • Zhang, Y.1    Devries, M.E.2    Skolnick, J.3
  • 99
    • 70349313259 scopus 로고    scopus 로고
    • A novel method for predicting and using distance constraints of high accuracy for refining protein structure prediction
    • Liu, T.; Horst, J. A.; Samudrala, R. (2009), A novel method for predicting and using distance constraints of high accuracy for refining protein structure prediction, Proteins 77, 220-234.
    • (2009) Proteins , vol.77 , pp. 220-234
    • Liu, T.1    Horst, J.A.2    Samudrala, R.3
  • 100
    • 67349088738 scopus 로고    scopus 로고
    • Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008
    • GPCR Dock 2008 participants
    • Michino,M.; Abola, E; Brooks, C. L., 3rd, Dixon, J. S.;Moult, J.; Stevens, R. C. GPCR Dock 2008 participants; (2009), Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008, Nature Rev. Drug Discov. 8(6), 455-463.
    • (2009) Nature Rev. Drug Discov. , vol.8 , Issue.6 , pp. 455-463
    • Michino, M.1    Abola, E.2    Brooks, 3rdC.L.3    Dixon, J.S.4    Moult, J.5    Stevens, R.C.6
  • 101
    • 54249155522 scopus 로고    scopus 로고
    • Network pharmacology: The next paradigm in drug discovery
    • Hopkins, A. L. (2008), Network pharmacology: The next paradigm in drug discovery, Nature Chem. Biol. 4: 682-690.
    • (2008) Nature Chem. Biol. , vol.4 , pp. 682-690
    • Hopkins, A.L.1
  • 102
    • 77952884274 scopus 로고    scopus 로고
    • How antibiotics kill bacteria: from targets to networks
    • Kohanski, M. A.; Dwyer, D. J.; Collins, J. J.; How antibiotics kill bacteria: from targets to networks. Nat Rev Microbiol. 8(6), 423-35.
    • Nat Rev Microbiol , vol.8 , Issue.6 , pp. 423-435
    • Kohanski, M.A.1    Dwyer, D.J.2    Collins, J.J.3
  • 103
    • 77955816970 scopus 로고    scopus 로고
    • Distinct biological network properties between the targets of natural products and disease genes
    • Dancík, V.; Seiler, K. P.; Young, D.W.; Schreiber, S. L.; Clemons, P. A. (2010), Distinct biological network properties between the targets of natural products and disease genes, J. Am. Chem. Soc. 132(27), 9259-9261.
    • (2010) J. Am. Chem. Soc. , vol.132 , Issue.27 , pp. 9259-9261
    • Dancík, V.1    Seiler, K.P.2    Young, D.W.3    Schreiber, S.L.4    Clemons, P.A.5
  • 104
    • 34247109045 scopus 로고    scopus 로고
    • Natural products as sources of new drugs over the last 25 years
    • Newman, D. J.; Cragg, G. M. (2007), Natural products as sources of new drugs over the last 25 years, J. Nat. Prod. 70(3), 461-477.
    • (2007) J. Nat. Prod. , vol.70 , Issue.3 , pp. 461-477
    • Newman, D.J.1    Cragg, G.M.2
  • 105
    • 0022045682 scopus 로고
    • Computer-assisted analysis in organic synthesis
    • Corey, E. J.; Long, A. K.; Rubenstein, S. D.; (1985) Computer-assisted analysis in organic synthesis. Science. 228(4698), 408-418.
    • (1985) Science , vol.228 , Issue.4698 , pp. 408-418
    • Corey, E.J.1    Long, A.K.2    Rubenstein, S.D.3
  • 106
    • 0031024171 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • Mar.
    • Lipinski, C. A.; Lombardo, F.; Dominy, B. W.; Feeney, P. J., (1997), Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev. 2001 Mar. 46(1-3):3-26.
    • (1997) Adv Drug Deliv Rev. , vol.46 , Issue.1-3 , pp. 3-26
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 109
    • 3042668215 scopus 로고    scopus 로고
    • Improved prediction of HIV-1 proteaseinhibitor binding energies by molecular dynamics simulations
    • Jenwitheesuk, E.; Samudrala, R. (2003), Improved prediction of HIV-1 proteaseinhibitor binding energies by molecular dynamics simulations, BioMed Centeral Structural Biology, 3, 2.
    • (2003) BioMed Centeral Structural Biology , vol.3 , pp. 2
    • Jenwitheesuk, E.1    Samudrala, R.2
  • 110
    • 25144456051 scopus 로고    scopus 로고
    • Identification of potential multitarget antimalarial drugs
    • Jenwitheesuk, E.; Samudrala, R. (2005), Identification of potential multitarget antimalarial drugs, JAMA 294(12), 1490-1491.
    • (2005) JAMA , vol.294 , Issue.12 , pp. 1490-1491
    • Jenwitheesuk, E.1    Samudrala, R.2
  • 111
    • 36949009488 scopus 로고    scopus 로고
    • In silico elucidation of the molecular mechanism defining the adverse effect of selective estrogen receptor modulators
    • Xie, L.;Wang, J.; Bourne, P. E. (2007), In silico elucidation of the molecular mechanism defining the adverse effect of selective estrogen receptor modulators, PLoS Comput. Biol. 3, e217.
    • (2007) PLoS Comput. Biol. , vol.3
    • Xie, L.1    Wang, J.2    Bourne, P.E.3
  • 115
    • 2442619448 scopus 로고    scopus 로고
    • Structural genomics of membrane proteins
    • Walian, P.; Cross, T. A.; Jap. B. K.; (2004), Structural genomics of membrane proteins. Genome Biol. 5(4), 215.
    • (2004) Genome Biol. , vol.5 , Issue.4 , pp. 215
    • Walian, P.1    Cross, T.A.2    Jap, B.K.3
  • 116
    • 0028909714 scopus 로고
    • Receptors and G proteins as primary components of transmembrane signal transduction. Part 1. G-protein-coupled receptors: structure and function
    • Gudermann, T.; NŸrnberg, B.; Schultz, G. (1995), Receptors and G proteins as primary components of transmembrane signal transduction. Part 1. G-protein-coupled receptors: structure and function. J. Mol Med. 73(2), 51-63.
    • (1995) J. Mol Med. , vol.73 , Issue.2 , pp. 51-63
    • Gudermann, T.1    NŸrnberg, B.2    Schultz, G.3
  • 117
    • 38549097071 scopus 로고    scopus 로고
    • The universal protein resource (UniProt)
    • UniProt, Consortium. (Database issue)
    • UniProt, Consortium.; (2007) The universal protein resource (UniProt). Nucleic Acids Res. 36(Database issue), D190-5.
    • (2007) Nucleic Acids Res. , vol.36
  • 118
    • 0036836538 scopus 로고    scopus 로고
    • Structural parameterization of the binding enthalpy of small ligands
    • Luque, I.; Freire, E. (2002), Structural parameterization of the binding enthalpy of small ligands, Proteins 49(2), 181-190.
    • (2002) Proteins , vol.49 , Issue.2 , pp. 181-190
    • Luque, I.1    Freire, E.2
  • 119
    • 70349731747 scopus 로고    scopus 로고
    • A thermodynamic approach to the affinity optimization of drug candidates
    • Freire, E. (2009), A thermodynamic approach to the affinity optimization of drug candidates, Chem. Biol. Drug Design 74(5), 468-72.
    • (2009) Chem. Biol. Drug Design , vol.74 , Issue.5 , pp. 468-472
    • Freire, E.1
  • 120
    • 74149083849 scopus 로고    scopus 로고
    • Adding calorimetric data to decision making in lead discovery: A hot tip
    • Ladbury, J. E.; Klebe, G.; Freire, E. (2010), Adding calorimetric data to decision making in lead discovery: A hot tip, Nature Rev. Drug Discov. 9(1), 23-7.
    • (2010) Nature Rev. Drug Discov. , vol.9 , Issue.1 , pp. 23-27
    • Ladbury, J.E.1    Klebe, G.2    Freire, E.3
  • 121
    • 52049123291 scopus 로고    scopus 로고
    • Do enthalpy and entropy distinguish first in class from best in class?
    • Freire, E. (2008), Do enthalpy and entropy distinguish first in class from best in class? Drug Discov. Today 13(19-20), 869-874.
    • (2008) Drug Discov. Today , vol.13 , Issue.19-20 , pp. 869-874
    • Freire, E.1
  • 124
    • 0032813882 scopus 로고    scopus 로고
    • Loss of cytomegalovirus (CMV) viraemia following highly active antiretroviral therapy in the absence of specific anti-CMV therapy
    • Deayton, J.; Mocroft, A.;Wilson, P.; Emery,V. C.; Johnson, M. A.; Griffiths, P. D. (1999), Loss of cytomegalovirus (CMV) viraemia following highly active antiretroviral therapy in the absence of specific anti-CMV therapy, AIDS 13(10), 1203-1206.
    • (1999) AIDS , vol.13 , Issue.10 , pp. 1203-1206
    • Deayton, J.1    Mocroft, A.2    Wilson, P.3    Emery, V.C.4    Johnson, M.A.5    Griffiths, P.D.6
  • 125
    • 0345451556 scopus 로고    scopus 로고
    • CMV retinitis and the controversies associated with highly active antiretroviral therapy and the immune recovery hypothesis
    • Reed, J. B.; Morse, L. S. (1998), CMV retinitis and the controversies associated with highly active antiretroviral therapy and the immune recovery hypothesis, AIDS Patient Care STDs 12(3), 181-185.
    • (1998) AIDS Patient Care STDs , vol.12 , Issue.3 , pp. 181-185
    • Reed, J.B.1    Morse, L.S.2
  • 126
    • 3042812835 scopus 로고    scopus 로고
    • Simple linear model provides highly accurate genotypic predictions of HIV-1 drug resistance
    • Wang, K.; Jenwitheesuk, E.; Samudrala, R.; Mittler, J. E. (2004), Simple linear model provides highly accurate genotypic predictions of HIV-1 drug resistance, Antivir. Ther. 9(3), 343-352.
    • (2004) Antivir. Ther. , vol.9 , Issue.3 , pp. 343-352
    • Wang, K.1    Jenwitheesuk, E.2    Samudrala, R.3    Mittler, J.E.4
  • 127
    • 4444356080 scopus 로고    scopus 로고
    • Improved accuracy of HIV-1 genotypic susceptibility interpretation using a consensus approach
    • Jenwitheesuk, E.; Wang, K.; Mittler, J. E.; Samudrala, R. (2004), Improved accuracy of HIV-1 genotypic susceptibility interpretation using a consensus approach, AIDS 18(13), 1858-1859.
    • (2004) AIDS , vol.18 , Issue.13 , pp. 1858-1859
    • Jenwitheesuk, E.1    Wang, K.2    Mittler, J.E.3    Samudrala, R.4
  • 128
    • 17044462197 scopus 로고    scopus 로고
    • Virtual screening of HIV-1 protease inhibitors against human cytomegalovirus protease using docking and molecular dynamics
    • Jenwitheesuk, E.; Samudrala, R. (2005), Virtual screening of HIV-1 protease inhibitors against human cytomegalovirus protease using docking and molecular dynamics, AIDS 19(5), 529-531.
    • (2005) AIDS , vol.19 , Issue.5 , pp. 529-531
    • Jenwitheesuk, E.1    Samudrala, R.2
  • 129
    • 41949134267 scopus 로고
    • Aus theorie und praxis der chemotherapie
    • Ehrlich, P. (1911), Aus theorie und praxis der chemotherapie, Folia Serologica 7, 697-714.
    • (1911) Folia Serologica , vol.7 , pp. 697-714
    • Ehrlich, P.1
  • 130
    • 2442665663 scopus 로고    scopus 로고
    • Gleevec: Prototype or outlier?
    • Kaelin, W. G., Jr., (2004), Gleevec: Prototype or outlier? Sci STKE. 16 (225), pe12.
    • (2004) Sci STKE. , vol.16 , Issue.225
    • Kaelin Jr., W.G.1
  • 131
    • 65549132575 scopus 로고    scopus 로고
    • Pharmacological promiscuity: Dependence on compound properties and target specificity in a set of recent Roche compounds
    • Peters, J. U.; Schnider, P.; Mattei, P.; Kansy, M. (2009), Pharmacological promiscuity: Dependence on compound properties and target specificity in a set of recent Roche compounds, ChemMedChem 4(4), 680-686.
    • (2009) ChemMedChem , vol.4 , Issue.4 , pp. 680-686
    • Peters, J.U.1    Schnider, P.2    Mattei, P.3    Kansy, M.4
  • 132
    • 0037108001 scopus 로고    scopus 로고
    • Rational drug discovery: What can we learn from regulatory networks?
    • Huang, S. (2002), Rational drug discovery: What can we learn from regulatory networks? Drug Discov. Today 7, S163-S169.
    • (2002) Drug Discov. Today , vol.7
    • Huang, S.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.