메뉴 건너뛰기




Volumn 6, Issue 3, 2014, Pages 333-342

Reverse docking: A powerful tool for drug repositioning and drug rescue

Author keywords

[No Author keywords available]

Indexed keywords

DNA TOPOISOMERASE; LEUKOTRIENE A4 HYDROLASE; LIGAND; PROTEIN SERINE KINASE; PROTEIN TYROSINE KINASE;

EID: 84895442722     PISSN: 17568919     EISSN: 17568927     Source Type: Journal    
DOI: 10.4155/fmc.13.207     Document Type: Review
Times cited : (118)

References (47)
  • 2
    • 4344668661 scopus 로고    scopus 로고
    • Drug repositioning: Identifying and developing new uses for existing drugs
    • Ashburn TT, Thor KB. Drug repositioning: Identifying and developing new uses for existing drugs. Nat. Rev. Drug Discov. 3(8), 673-683 (2004).
    • (2004) Nat. Rev. Drug Discov. , vol.3 , Issue.8 , pp. 673-683
    • Ashburn, T.T.1    Thor, K.B.2
  • 3
    • 84873076688 scopus 로고    scopus 로고
    • In silico drug repositioning-what we need to know
    • Liu Z, Fang H, Reagan K et al. In silico drug repositioning-what we need to know. Drug Discov. Today 18(3-4), 110-115 (2013).
    • (2013) Drug Discov. Today , vol.18 , Issue.3-4 , pp. 110-115
    • Liu, Z.1    Fang, H.2    Reagan, K.3
  • 5
    • 84862795414 scopus 로고    scopus 로고
    • Structure-based virtual screening for drug discovery: A problem-centric review
    • Cheng T, Li Q, Zhou Z, Wang Y, Bryant SH. Structure-based virtual screening for drug discovery: A problem-centric review. AAPS J. 14(1), 133-141 (2012).
    • (2012) AAPS J. , vol.14 , Issue.1 , pp. 133-141
    • Cheng, T.1    Li, Q.2    Zhou, Z.3    Wang, Y.4    Bryant, S.H.5
  • 6
    • 8844263008 scopus 로고    scopus 로고
    • Docking and scoring in virtual screening for drug discovery: Methods and applications
    • Kitchen DB, Decornez H, Furr JR, Bajorath J. Docking and scoring in virtual screening for drug discovery: Methods and applications. Nat. Rev. Drug Discov. 3(11), 935-949 (2004).
    • (2004) Nat. Rev. Drug Discov. , vol.3 , Issue.11 , pp. 935-949
    • Kitchen, D.B.1    Decornez, H.2    Furr, J.R.3    Bajorath, J.4
  • 7
    • 84882599736 scopus 로고    scopus 로고
    • Identification of proapoptopic, anti-inflammatory, anti-proliferative, anti-invasive and anti-Angiogenic targets of essential oils in cardamom by dual reverse virtual screening and binding pose analysis
    • Bhattacharjee B, Chatterjee J. Identification of proapoptopic, anti-inflammatory, anti-proliferative, anti-invasive and anti-Angiogenic targets of essential oils in cardamom by dual reverse virtual screening and binding pose analysis. Asian Pac. J. Cancer Prev. 14(6), 3735-3742 (2013).
    • (2013) Asian Pac. J. Cancer Prev. , vol.14 , Issue.6 , pp. 3735-3742
    • Bhattacharjee, B.1    Chatterjee, J.2
  • 8
    • 79953212647 scopus 로고    scopus 로고
    • ReverseScreen3D: A structure-based ligand matching method to identify protein targets
    • Kinnings SL, Jackson RM. ReverseScreen3D: A structure-based ligand matching method to identify protein targets. J. Chem. Inf. Model. 51(3), 624-634 (2011).
    • (2011) J. Chem. Inf. Model. , vol.51 , Issue.3 , pp. 624-634
    • Kinnings, S.L.1    Jackson, R.M.2
  • 9
    • 77954264038 scopus 로고    scopus 로고
    • PharmMapper server: A web server for potential drug target identification using pharmacophore mapping approach
    • Liu X, Ouyang S, Yu B et al. PharmMapper server: A web server for potential drug target identification using pharmacophore mapping approach. Nucleic Acids Res. 38, W609-W614 (2010).
    • (2010) Nucleic Acids Res. , vol.38
    • Liu, X.1    Ouyang, S.2    Yu, B.3
  • 10
    • 78651287426 scopus 로고    scopus 로고
    • DrugBank 3.0: A comprehensive resource for 'omics' research on drugs
    • Knox C, Law V, Jewison T et al. DrugBank 3.0: A comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 39(D1), D1035-D1041 (2011).
    • (2011) Nucleic Acids Res. , vol.39 , Issue.1
    • Knox, C.1    Law, V.2    Jewison, T.3
  • 11
    • 40549130652 scopus 로고    scopus 로고
    • PDTD: A web-Accessible protein database for drug target identification
    • Gao Z, Li H, Zhang H et al. PDTD: A web-Accessible protein database for drug target identification. BMC Bioinformatics 9, 104 (2008).
    • (2008) BMC Bioinformatics , vol.9 , pp. 104
    • Gao, Z.1    Li, H.2    Zhang, H.3
  • 12
    • 33747829590 scopus 로고    scopus 로고
    • TarFisDock: A web server for identifying drug targets with docking approach
    • Li H, Gao Z, Kang L et al. TarFisDock: A web server for identifying drug targets with docking approach. Nucl. Acids Res. 34, W219-W224 (2006).
    • (2006) Nucl. Acids Res. , vol.34
    • Li, H.1    Gao, Z.2    Kang, L.3
  • 13
    • 78149249050 scopus 로고    scopus 로고
    • Identification of attractive drug targets in neglected-disease pathogens using an in silico approach
    • Crowther GJ, Shanmugam D, Carmona SJ et al. Identification of attractive drug targets in neglected-disease pathogens using an in silico approach. PLoS Negl. Trop. Dis. 4(8), e804 (2010).
    • (2010) PLoS Negl. Trop. Dis. , vol.4 , Issue.8
    • Crowther, G.J.1    Shanmugam, D.2    Carmona, S.J.3
  • 14
    • 84859267371 scopus 로고    scopus 로고
    • Therapeutic target database update 2012: A resource for facilitating target-oriented drug discovery
    • Zhu F, Shi Z, Qin C et al. Therapeutic target database update 2012: A resource for facilitating target-oriented drug discovery. Nucleic Acids Res. 40(D1), D1128-D1136 (2012).
    • (2012) Nucleic Acids Res. , vol.40 , Issue.1
    • Zhu, F.1    Shi, Z.2    Qin, C.3
  • 15
  • 17
    • 33750555073 scopus 로고    scopus 로고
    • An iterative knowledge-based scoring function to predict protein-ligand interactions: I derivation of the interaction potentials
    • Huang SY, Zou X. An iterative knowledge-based scoring function to predict protein-ligand interactions: I. derivation of the interaction potentials. J. Comput. Chem. 27(15), 1866-1875 (2006).
    • (2006) J. Comput. Chem. , vol.27 , Issue.15 , pp. 1866-1875
    • Huang, S.Y.1    Zou, X.2
  • 18
    • 79953286431 scopus 로고    scopus 로고
    • An inverse docking approach for identifying new potential anti-cancer targets
    • Grinter SZ, Liang Y, Huang S-Y, Hyder SM, Zou X. An inverse docking approach for identifying new potential anti-cancer targets. J. Mol. Graph. Model. 29(6), 795-799 (2011).
    • (2011) J. Mol. Graph. Model. , vol.29 , Issue.6 , pp. 795-799
    • Grinter, S.Z.1    Liang, Y.2    Huang, S.-Y.3    Hyder, S.M.4    Zou, X.5
  • 19
    • 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. Ligand-protein inverse docking and its potential use in the computer search of protein targets of a small molecule. Proteins 43(2), 217-226 (2001).
    • (2001) Proteins , vol.43 , Issue.2 , pp. 217-226
    • Chen, Y.Z.1    Zhi, D.G.2
  • 20
    • 0035217619 scopus 로고    scopus 로고
    • Prediction of potential toxicity and side effect protein targets of a small molecule by a ligand-protein inverse docking approach
    • Chen YZ, Ung CY. Prediction of potential toxicity and side effect protein targets of a small molecule by a ligand-protein inverse docking approach. J. Mol. Graph. Mod. 20(3), 199-218 (2001).
    • (2001) J. Mol. Graph. Mod. , vol.20 , Issue.3 , pp. 199-218
    • Chen, Y.Z.1    Ung, C.Y.2
  • 21
    • 0036052443 scopus 로고    scopus 로고
    • Computer automated prediction of putative therapeutic and toxicity protein targets of bioactive compounds from chinese medicinal plants
    • Chen YZ, Ung CY. Computer automated prediction of putative therapeutic and toxicity protein targets of bioactive compounds from chinese medicinal plants. Am. J. Chin. Med. 30(1), 139-154 (2002).
    • (2002) Am. J. Chin. Med. , vol.30 , Issue.1 , pp. 139-154
    • Chen, Y.Z.1    Ung, C.Y.2
  • 22
    • 84882639480 scopus 로고    scopus 로고
    • VinaMPI: Facilitating multiple receptor high-Throughput virtual docking on high-performance computers
    • Ellingson SR, Smith JC, Baudry J. VinaMPI: Facilitating multiple receptor high-Throughput virtual docking on high-performance computers. J. Comput. Chem. 34(25), 2212-2221 (2013).
    • (2013) J. Comput. Chem. , vol.34 , Issue.25 , pp. 2212-2221
    • Ellingson, S.R.1    Smith, J.C.2    Baudry, J.3
  • 23
    • 70349932423 scopus 로고    scopus 로고
    • Autodock4 and AutoDockTools4: Automated docking with selective receptor flexiblity
    • Morris GM, Huey R, Lindstrom W et al. Autodock4 and AutoDockTools4: Automated docking with selective receptor flexiblity. J. Comp. Chem. 30(16), 2785-2791 (2009).
    • (2009) J. Comp. Chem. , vol.30 , Issue.16 , pp. 2785-2791
    • Morris, G.M.1    Huey, R.2    Lindstrom, W.3
  • 24
    • 80052148863 scopus 로고    scopus 로고
    • A comparative reverse docking strategy to identify potential antineoplastic targets of tea functional components and binding mode
    • Zheng R, Chen T, Lu T. A comparative reverse docking strategy to identify potential antineoplastic targets of tea functional components and binding mode. Int. J. Mol. Sci. 12(8), 5200-5212 (2011).
    • (2011) Int. J. Mol. Sci. , vol.12 , Issue.8 , pp. 5200-5212
    • Zheng, R.1    Chen, T.2    Lu, T.3
  • 25
    • 84864987097 scopus 로고    scopus 로고
    • Target fishing and docking studies of the novel derivatives of arylaminopyridines with potential anticancer activity
    • Erić S, Ke S, Barata T, et al. Target fishing and docking studies of the novel derivatives of arylaminopyridines with potential anticancer activity. Bioorg. Med. Chem. 20(17), 5220-5228 (2012).
    • (2012) Bioorg. Med. Chem. , vol.20 , Issue.17 , pp. 5220-5228
    • Erić, S.1    Ke, S.2    Barata, T.3
  • 26
    • 33748189789 scopus 로고    scopus 로고
    • Peptide deformylase is a potential target for anti-Helicobacter pylori drugs: Reverse docking, enzymatic assay, and x-ray crystallography validation
    • Cai J, Han C, Hu T et al. Peptide deformylase is a potential target for anti-Helicobacter pylori drugs: Reverse docking, enzymatic assay, and x-ray crystallography validation. Protein Sci. 15(9), 2071-2081 (2006).
    • (2006) Protein Sci. , vol.15 , Issue.9 , pp. 2071-2081
    • Cai, J.1    Han, C.2    Hu, T.3
  • 27
    • 84861189353 scopus 로고    scopus 로고
    • Inverse virtual screening allows the discovery of the biological activity of natural compounds
    • Lauro G, Masullo M, Piacente S, Riccio R, Bifulco G. Inverse virtual screening allows the discovery of the biological activity of natural compounds. Bioorg. Med. Chem. 20(11), 3596-3602 (2012).
    • (2012) Bioorg. Med. Chem. , vol.20 , Issue.11 , pp. 3596-3602
    • Lauro, G.1    Masullo, M.2    Piacente, S.3    Riccio, R.4    Bifulco, G.5
  • 28
    • 45749117025 scopus 로고    scopus 로고
    • Ranking targets in structure-based virtual screening of three-dimensional protein libraries: Methods and problems
    • Kellenberger E, Foata N, Rognan D. Ranking targets in structure-based virtual screening of three-dimensional protein libraries: Methods and problems. J. Chem. Inf. Model. 48(5), 1014-1025 (2008).
    • (2008) J. Chem. Inf. Model. , vol.48 , Issue.5 , pp. 1014-1025
    • Kellenberger, E.1    Foata, N.2    Rognan, D.3
  • 29
    • 33750712502 scopus 로고    scopus 로고
    • In silico-guided target identification of a scaffold-focused library 1 35-Triazepan-26-diones as novel phospholipase A2 inhibitors
    • Muller P, Lena G, Boilard E et al 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(23), 6768-6778 (2006).
    • (2006) J Med Chem , vol.49 , Issue.23 , pp. 6768-6778
    • Muller, P.1    Lena, G.2    Boilard, E.3
  • 30
    • 0035865951 scopus 로고    scopus 로고
    • Design, docking, and evaluation of multiple libraries against multiple targets
    • Lamb ML, Burdick KW, Toba S et al. Design, docking, and evaluation of multiple libraries against multiple targets. Proteins 42(3), 296-318 (2001).
    • (2001) Proteins , vol.42 , Issue.3 , pp. 296-318
    • Lamb, M.L.1    Burdick, K.W.2    Toba, S.3
  • 31
    • 0038798604 scopus 로고    scopus 로고
    • Nuclear hormone receptor targeted virtual screening
    • Schapira M, Abagyan R, Totrov M. Nuclear hormone receptor targeted virtual screening. J. Med. Chem. 46(14), 3045-3059 (2003).
    • (2003) J. Med. Chem. , vol.46 , Issue.14 , pp. 3045-3059
    • Schapira, M.1    Abagyan, R.2    Totrov, M.3
  • 32
    • 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, Müller P, Rognan, D. Recovering the true targets of specific ligands by virtual screening of the protein data bank. Proteins 54(4), 671-680 (2004).
    • (2004) Proteins , vol.54 , Issue.4 , pp. 671-680
    • Paul, N.1    Kellenberger, E.2    Bret, G.3    Müller, P.4    Rognan, D.5
  • 33
    • 84872523213 scopus 로고    scopus 로고
    • Clarifying off-Target effects for torcetrapib using network pharmacology and reverse docking approach
    • Fan S, Geng Q, Pan Z et al. Clarifying off-Target effects for torcetrapib using network pharmacology and reverse docking approach. BMC Syst. Biol. 6, 152 (2012).
    • (2012) BMC Syst. Biol. , vol.6 , pp. 152
    • Fan, S.1    Geng, Q.2    Pan, Z.3
  • 34
    • 36048962439 scopus 로고    scopus 로고
    • Inverse in silico screening for identification of kinase inhibitor targets
    • Zahler S, Tietze S, Totzke F et al. Inverse in silico screening for identification of kinase inhibitor targets. Chem. Biol. 14(11), 1207-1214 (2007).
    • (2007) Chem. Biol. , vol.14 , Issue.11 , pp. 1207-1214
    • Zahler, S.1    Tietze, S.2    Totzke, F.3
  • 35
    • 84877930474 scopus 로고    scopus 로고
    • Large-scale reverse docking profiles and their applications
    • Lee M, Kim D. Large-scale reverse docking profiles and their applications. BMC Bioinformatics 13(Suppl. 17), S6 (2012).
    • (2012) BMC Bioinformatics , vol.13 , Issue.17
    • Lee, M.1    Kim, D.2
  • 36
    • 82355186340 scopus 로고    scopus 로고
    • DrugPred: A structure-based approach to predict protein druggability developed using an extensive nonredundant data set
    • Krasowski A, Muthas D, Sarkar A, Schmitt S, Brenk R. DrugPred: A structure-based approach to predict protein druggability developed using an extensive nonredundant data set. J. Chem. Inf. Model. 51(11), 2829-2842 (2011).
    • (2011) J. Chem. Inf. Model. , vol.51 , Issue.11 , pp. 2829-2842
    • Krasowski, A.1    Muthas, D.2    Sarkar, A.3    Schmitt, S.4    Brenk, R.5
  • 37
    • 0025259313 scopus 로고
    • Methods for assessing the statistical significance of molecular sequence features by using general scoring schemes
    • Karlin S, Altschul SF. Methods for assessing the statistical significance of molecular sequence features by using general scoring schemes. Proc. Natl Acad. Sci. USA 87(6), 2264-2268 (1990).
    • (1990) Proc. Natl Acad. Sci. USA , vol.87 , Issue.6 , pp. 2264-2268
    • Karlin, S.1    Altschul, S.F.2
  • 38
    • 70049093487 scopus 로고    scopus 로고
    • The feasibility of application of reverse docking method to the selectivity studies of protein kinase inhibitors
    • Liu TL, Xie HZ, Wei YQ, Yang SY. The feasibility of application of reverse docking method to the selectivity studies of protein kinase inhibitors. Yao. Xue. Xue. Bao. 44(7), 758-763 (2009).
    • (2009) Yao. Xue. Xue. Bao. , vol.44 , Issue.7 , pp. 758-763
    • Liu, T.L.1    Xie, H.Z.2    Wei, Y.Q.3    Yang, S.Y.4
  • 39
    • 59449090758 scopus 로고    scopus 로고
    • Improving accuracy and efficiency of blind protein-ligand docking by focusing on predicted binding sites
    • Ghersi D, Sanchez R. Improving accuracy and efficiency of blind protein-ligand docking by focusing on predicted binding sites. Proteins 74(2), 417-424 (2009).
    • (2009) Proteins , vol.74 , Issue.2 , pp. 417-424
    • Ghersi, D.1    Sanchez, R.2
  • 40
    • 67649422714 scopus 로고    scopus 로고
    • Fpocket: An open source platform for ligand pocket detection
    • Le Guilloux V, Schmidtke P, Tuffery P. Fpocket: An open source platform for ligand pocket detection. BMC Bioinformatics 10, 168 (2009).
    • (2009) BMC Bioinformatics , vol.10 , pp. 168
    • Le Guilloux, V.1    Schmidtke, P.2    Tuffery, P.3
  • 42
    • 33749260698 scopus 로고    scopus 로고
    • A critical assessment of docking programs and scoring functions
    • Warren GL, Andrews CW, Capelli A-M et al. A critical assessment of docking programs and scoring functions. J. Med. Chem. 49(20), 5912-5931 (2006).
    • (2006) J. Med. Chem. , vol.49 , Issue.20 , pp. 5912-5931
    • Warren, G.L.1    Andrews, C.W.2    Capelli, A.-M.3
  • 43
    • 77957898063 scopus 로고    scopus 로고
    • Scoring functions for protein-ligand docking: Recent advances and future directions
    • Huang SY, Grinter SZ, Zou X. Scoring functions for protein-ligand docking: Recent advances and future directions. Phys. Chem. Chem. Phys. 12(40), 12899-12908 (2010).
    • (2010) Phys. Chem. Chem. Phys. , vol.12 , Issue.40 , pp. 12899-12908
    • Huang, S.Y.1    Grinter, S.Z.2    Zou, X.3
  • 44
    • 84864453939 scopus 로고    scopus 로고
    • IdTarget: A web server for identifying protein targets of small chemical molecules with robust scoring functions and a divide-And-conquer docking approach
    • Wang JC, Chu PY, Chen CM, Lin JH. idTarget: A web server for identifying protein targets of small chemical molecules with robust scoring functions and a divide-And-conquer docking approach. Nucleic Acids Res. 40, W393-W399 (2012).
    • (2012) Nucleic Acids Res. , vol.40
    • Wang, J.C.1    Chu, P.Y.2    Chen, C.M.3    Lin, J.H.4
  • 45
    • 33750991346 scopus 로고    scopus 로고
    • Benchmarking sets for molecular docking
    • Huang N, Stoichet BK, Irwin JJ. Benchmarking sets for molecular docking. J. Med. Chem. 49(23), 6789-6801 (2006).
    • (2006) J. Med. Chem. , vol.49 , Issue.23 , pp. 6789-6801
    • Huang, N.1    Stoichet, B.K.2    Irwin, J.J.3
  • 46
    • 84865214371 scopus 로고    scopus 로고
    • Surflex-Dock: Docking benchmarks and real-world application
    • Spitzer R, Jain AN. Surflex-Dock: Docking benchmarks and real-world application. J. Comput. Aided Mol. Des. 26(6), 687-699 (2012).
    • (2012) J. Comput. Aided Mol. Des. , vol.26 , Issue.6 , pp. 687-699
    • Spitzer, R.1    Jain, A.N.2
  • 47
    • 78649525086 scopus 로고    scopus 로고
    • Evaluation of various inverse docking schemes in multiple target identification
    • Hui-fang L, Qing S, Jian Z, Wei F. Evaluation of various inverse docking schemes in multiple target identification. J. Mol. Graph. Model. 29(3), 326-330 (2010).
    • (2010) J. Mol. Graph. Model. , vol.29 , Issue.3 , pp. 326-330
    • Hui-Fang, L.1    Qing, S.2    Jian, Z.3    Wei, F.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.