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Volumn 20, Issue , 2014, Pages 119-126

Improving drug discovery using hybrid softcomputing methods

Author keywords

Clinical research; Drug discovery; Neural networks; Parallel computing; Support vector machines; Virtual screening

Indexed keywords

NEURAL NETWORKS; PARALLEL ARCHITECTURES; PARALLEL PROCESSING SYSTEMS; RESEARCH; SUPPORT VECTOR MACHINES;

EID: 84901634041     PISSN: 15684946     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.asoc.2013.10.033     Document Type: Article
Times cited : (19)

References (44)
  • 3
    • 68749095250 scopus 로고    scopus 로고
    • Novel opportunities for computational biology and sociology in drug discovery
    • L. Yao, J.A. Evans, and A. Rzhetsky Novel opportunities for computational biology and sociology in drug discovery Trends Biotechnol. 27 2009 531 540
    • (2009) Trends Biotechnol. , vol.27 , pp. 531-540
    • Yao, L.1    Evans, J.A.2    Rzhetsky, A.3
  • 4
    • 78149258346 scopus 로고    scopus 로고
    • Understanding throughput-oriented architectures
    • M. Garland, and D.B. Kirk Understanding throughput-oriented architectures Commun. ACM 53 2010 58 66
    • (2010) Commun. ACM , vol.53 , pp. 58-66
    • Garland, M.1    Kirk, D.B.2
  • 7
    • 78951469831 scopus 로고    scopus 로고
    • Optimization methods for virtual screening on novel computational architectures
    • H. Pérez-Sánchez, and W. Wenzel Optimization methods for virtual screening on novel computational architectures Curr. Comput. Aided Drug Des. 7 1 2011 44 52
    • (2011) Curr. Comput. Aided Drug Des. , vol.7 , Issue.1 , pp. 44-52
    • Pérez-Sánchez, H.1    Wenzel, W.2
  • 11
    • 77956275726 scopus 로고    scopus 로고
    • Multiple binding sites for the general anesthetic isourane identified in the nicotinic acetylcholine receptor transmembrane domain
    • G. Brannigan, D.N. LeBard, J. H-enin, R.G. Eckenho-, and M.L. Klein Multiple binding sites for the general anesthetic isourane identified in the nicotinic acetylcholine receptor transmembrane domain Proc. Natl. Acad. Sci. U. S. A. 107 32 2010 14122 14127
    • (2010) Proc. Natl. Acad. Sci. U. S. A. , vol.107 , Issue.32 , pp. 14122-14127
    • Brannigan, G.1    Lebard, D.N.2    H-enin, J.3    Eckenho-, R.G.4    Klein, M.L.5
  • 13
    • 0036084259 scopus 로고    scopus 로고
    • Efficient docking of peptides to proteins without prior knowledge of the binding site
    • DOI 10.1110/ps.0202302
    • C. Hetényi, and D. van der Spoel Efficient docking of peptides to proteins without prior knowledge of the binding site Protein Sci. 11 7 2002 1729 1737 (Pubitemid 34663553)
    • (2002) Protein Science , vol.11 , Issue.7 , pp. 1729-1737
    • Hetenyi, C.1    Van Der Spoel, D.2
  • 14
    • 1642357706 scopus 로고    scopus 로고
    • The Many Roles of Computation in Drug Discovery
    • DOI 10.1126/science.1096361
    • W. Jorgensen The many roles of computation in drug discovery Science 303 5665 2004 1813 1818 (Pubitemid 38374866)
    • (2004) Science , vol.303 , Issue.5665 , pp. 1813-1818
    • Jorgensen, W.L.1
  • 15
    • 79952181220 scopus 로고    scopus 로고
    • Challenges and advances in computational docking: 2009 in review
    • E. Yuriev, M. Agostino, and P.A. Ramsland Challenges and advances in computational docking: 2009 in review J. Mol. Recogn. 24 2 2011 149 164
    • (2011) J. Mol. Recogn. , vol.24 , Issue.2 , pp. 149-164
    • Yuriev, E.1    Agostino, M.2    Ramsland, P.A.3
  • 16
    • 77957899529 scopus 로고    scopus 로고
    • Advances and challenges in protein-ligand docking
    • S.Y. Huang, and X. Zou Advances and challenges in protein-ligand docking Int. J. Mol. Sci. 11 8 2010 3016 3034
    • (2010) Int. J. Mol. Sci. , vol.11 , Issue.8 , pp. 3016-3034
    • Huang, S.Y.1    Zou, X.2
  • 19
    • 0035025191 scopus 로고    scopus 로고
    • DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases
    • DOI 10.1023/A:1011115820450
    • T.J.A. Ewing, S. Makino, A.G. Skillman, and I.D. Kuntz Dock 4.0. Search strategies for automated molecular docking of exible molecule databases J. Comput. Aided Mol. Des. 15 5 2001 411 428 (Pubitemid 32452109)
    • (2001) Journal of Computer-Aided Molecular Design , vol.15 , Issue.5 , pp. 411-428
    • Ewing, T.J.A.1    Makino, S.2    Skillman, A.G.3    Kuntz, I.D.4
  • 20
    • 10044294023 scopus 로고    scopus 로고
    • An extensive test of 14 scoring functions using the PDBbind re-ned set of 800 protein-ligand complexes
    • R. Wang, Y. Lu, X. Fang, and S. Wang An extensive test of 14 scoring functions using the PDBbind re-ned set of 800 protein-ligand complexes J. Chem. Inform. Comput. Sci. 44 6 2004 2114 2125
    • (2004) J. Chem. Inform. Comput. Sci. , vol.44 , Issue.6 , pp. 2114-2125
    • Wang, R.1    Lu, Y.2    Fang, X.3    Wang, S.4
  • 22
    • 0026352974 scopus 로고
    • Neural network studies. 1. Estimation of the aqueous solubility of organic compounds
    • N. Bodor, A. Harget, and M.J. Huang Neural network studies. 1. Estimation of the aqueous solubility of organic compounds J. Am. Chem. Soc. 113 25 1991 9480 9483
    • (1991) J. Am. Chem. Soc. , vol.113 , Issue.25 , pp. 9480-9483
    • Bodor, N.1    Harget, A.2    Huang, M.J.3
  • 23
    • 0034367139 scopus 로고    scopus 로고
    • Artificial neural networks and their use in chemistry
    • K.L. Peterson Artificial neural networks and their use in chemistry Rev. Comput. Chem. 16 2007
    • (2007) Rev. Comput. Chem. , vol.16
    • Peterson, K.L.1
  • 24
    • 0031735526 scopus 로고    scopus 로고
    • Artificial neural networks for computer-based molecular design
    • DOI 10.1016/S0079-6107(98)00026-1, PII S0079610798000261
    • G. Schneider, and P. Wrede Artificial neural networks for computer-based molecular design Prog. Biophys. Mol. Biol. 70 3 1998 175 222 (Pubitemid 28487613)
    • (1998) Progress in Biophysics and Molecular Biology , vol.70 , Issue.3 , pp. 175-222
    • Schneider, G.1    Wrede, P.2
  • 25
    • 0037204544 scopus 로고    scopus 로고
    • Prediction of drug solubility from structure
    • DOI 10.1016/S0169-409X(02)00008-X, PII S0169409X0200008X
    • W.L. Jorgensen, and E.M. Duffy Prediction of drug solubility from structure Adv. Drug Deliv. Rev. 54 3 2002 355 366 (Pubitemid 34260958)
    • (2002) Advanced Drug Delivery Reviews , vol.54 , Issue.3 , pp. 355-366
    • Jorgensen, W.L.1    Duffy, E.M.2
  • 26
    • 0043235835 scopus 로고    scopus 로고
    • Prediction of physicochemical properties based on neural network modelling
    • DOI 10.1016/S0169-409X(03)00117-0
    • J. Taskinen, and J. Yliruusi Prediction of physicochemical properties based on neural network modelling Adv. Drug Deliv. Rev. 55 9 2003 1163 1183 (Pubitemid 37098282)
    • (2003) Advanced Drug Delivery Reviews , vol.55 , Issue.9 , pp. 1163-1183
    • Taskinen, J.1    Yliruusi, J.2
  • 27
    • 77149174813 scopus 로고    scopus 로고
    • Architectural repertoire of ligand-binding pockets on protein surfaces
    • M. Weisel, J.M. Kriegl, and G. Schneider Architectural repertoire of ligand-binding pockets on protein surfaces ChemBioChem 11 4 2010 556 563
    • (2010) ChemBioChem , vol.11 , Issue.4 , pp. 556-563
    • Weisel, M.1    Kriegl, J.M.2    Schneider, G.3
  • 28
    • 84881589254 scopus 로고    scopus 로고
    • Finding short structural motifs for re-construction of proteins 3D structure
    • N.R. Pal, and R. Panja Finding short structural motifs for re-construction of proteins 3D structure Appl. Soft Comput. 13 2 2013 1214 1221
    • (2013) Appl. Soft Comput. , vol.13 , Issue.2 , pp. 1214-1221
    • Pal, N.R.1    Panja, R.2
  • 29
    • 77958585233 scopus 로고    scopus 로고
    • NNScore: A neural-network-based scoring function for the characterization of protein-ligand complexes
    • J.D. Durrant, and J.A. McCammon NNScore: a neural-network-based scoring function for the characterization of protein-ligand complexes J. Chem. Inf. Model 50 10 2010 1865 1871
    • (2010) J. Chem. Inf. Model , vol.50 , Issue.10 , pp. 1865-1871
    • Durrant, J.D.1    McCammon, J.A.2
  • 30
    • 82355186299 scopus 로고    scopus 로고
    • NNScore 2.0. A neural-network receptor - Ligand scoring function
    • J.D. Durrant, and J.A. McCammon NNScore 2.0. A neural-network receptor - ligand scoring function J. Chem. Inf. Model 51 11 2011 2897 2903
    • (2011) J. Chem. Inf. Model , vol.51 , Issue.11 , pp. 2897-2903
    • Durrant, J.D.1    McCammon, J.A.2
  • 33
    • 34249753618 scopus 로고
    • Support vector networks
    • C. Cortes, and V. Vapnik Support vector networks Mach. Learn. 20 1995 273 297
    • (1995) Mach. Learn. , vol.20 , pp. 273-297
    • Cortes, C.1    Vapnik, V.2
  • 34
    • 20444410410 scopus 로고    scopus 로고
    • Virtual screening of molecular databases using a support vector machine
    • DOI 10.1021/ci049641u
    • R.N. Jorissen, and M.K. Gilson Virtual screening of molecular databases using a support vector machine J. Chem. Inf. Model 45 2005 549 561 (Pubitemid 40795161)
    • (2005) Journal of Chemical Information and Modeling , vol.45 , Issue.3 , pp. 549-561
    • Jorissen, R.N.1    Gilson, M.K.2
  • 36
    • 20544460560 scopus 로고    scopus 로고
    • Prediction of human cytochrome P450 inhibition using support vector machines
    • DOI 10.1002/qsar.200430925
    • J.M. Kriegl, T. Arnhold, B. Beck, and T. Fox Prediction of human cytochrome P450 inhibition using support vector machines QSAR Comb. Sci. 24 2005 491 502 (Pubitemid 40839677)
    • (2005) QSAR and Combinatorial Science , vol.24 , Issue.4 , pp. 491-502
    • Kriegl, J.M.1    Arnhold, T.2    Beck, B.3    Fox, T.4
  • 37
    • 15944390632 scopus 로고    scopus 로고
    • Weighted support vector machine for quality estimation in the polymerization process
    • D.E. Lee, J.H. Song, S.O. Song, and E.S. Yoon Weighted support vector machine for quality estimation in the polymerization process Ind. Eng. Chem. Res. 44 2005 2101 2105
    • (2005) Ind. Eng. Chem. Res. , vol.44 , pp. 2101-2105
    • Lee, D.E.1    Song, J.H.2    Song, S.O.3    Yoon, E.S.4
  • 38
    • 34848824629 scopus 로고    scopus 로고
    • Applications of support vector machines
    • O. Ivanciuc Applications of support vector machines Chem. Rev. Comput. Chem. 23 2007 291 400
    • (2007) Chem. Rev. Comput. Chem. , vol.23 , pp. 291-400
    • Ivanciuc, O.1
  • 40
    • 84876266543 scopus 로고    scopus 로고
    • ChemoPy: Freely available python package for computational biology and chemoinformatics
    • 10.1093/bioinformatics/btt105
    • D.-S. Cao, Q.-S. Xu, Q.-N. Hu, and Y.-Z. Liang ChemoPy: freely available python package for computational biology and chemoinformatics Bioinformatics 2013 10.1093/bioinformatics/btt105
    • (2013) Bioinformatics
    • Cao, D.-S.1    Xu, Q.-S.2    Hu, Q.-N.3    Liang, Y.-Z.4
  • 42
    • 84986522918 scopus 로고
    • ICM - A new method for protein modeling and design: Applications to docking and structure prediction from the distorted native conformation
    • R. Abagyan, M. Totrov, and D. Kuznetsov ICM - a new method for protein modeling and design: applications to docking and structure prediction from the distorted native conformation J. Comput. Chem. 15 1994 488 506
    • (1994) J. Comput. Chem. , vol.15 , pp. 488-506
    • Abagyan, R.1    Totrov, M.2    Kuznetsov, D.3
  • 43
    • 67650097331 scopus 로고    scopus 로고
    • Comparison of several molecular docking programs: Pose prediction and virtual screening accuracy
    • J.B. Cross, D.C. Thompson, B.K. Rai, J.C. Baber, K.Y. Fan, Y. Hu, and C. Humblet Comparison of several molecular docking programs: pose prediction and virtual screening accuracy J. Chem. Inf. Model 49 6 2009 1455 1474
    • (2009) J. Chem. Inf. Model , vol.49 , Issue.6 , pp. 1455-1474
    • Cross, J.B.1    Thompson, D.C.2    Rai, B.K.3    Baber, J.C.4    Fan, K.Y.5    Hu, Y.6    Humblet, C.7


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