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Volumn 14, Issue 6, 2013, Pages 745-752

State-of-the-art technology in modern computer-aided drug design

Author keywords

3D printing; 3D virtual environments; Computer aided drug design; Flexible docking; Haptics

Indexed keywords

3D PRINTING; 3D VIRTUAL ENVIRONMENTS; ARTICLE; COMPUTER AIDED DESIGN; COMPUTER-AIDED DRUG DESIGN; DRUG DESIGN; FLEXIBLE DOCKING; HAPTICS;

EID: 84887712032     PISSN: 14675463     EISSN: 14774054     Source Type: Journal    
DOI: 10.1093/bib/bbs063     Document Type: Article
Times cited : (35)

References (42)
  • 1
    • 38549117345 scopus 로고    scopus 로고
    • Computer-aided drug discovery and development (CADDD): in silico-chemico-biological approach
    • Kapetanovic IM. Computer-aided drug discovery and development (CADDD): in silico-chemico-biological approach. Chem Biol Interact 2008;171:165-76.
    • (2008) Chem Biol Interact , vol.171 , pp. 165-176
    • Kapetanovic, I.M.1
  • 2
    • 84863266769 scopus 로고    scopus 로고
    • Computer-aided drug design: lead discovery and optimization
    • Xiang M, Cao Y, Fan W, et al. Computer-aided drug design: lead discovery and optimization. Comb Chem High Throughput Screen 2012;15(4):328-37.
    • (2012) Comb Chem High Throughput Screen , vol.15 , Issue.4 , pp. 328-337
    • Xiang, M.1    Cao, Y.2    Fan, W.3
  • 4
    • 58549090307 scopus 로고    scopus 로고
    • Accessible haptic technology for drug design applications
    • Zonta N, Grimstead IJ, Avis NJ, et al. Accessible haptic technology for drug design applications. JMolModel 2009; 15:193-6.
    • (2009) JMolModel , vol.15 , pp. 193-6
    • Zonta, N.1    Grimstead, I.J.2    Avis, N.J.3
  • 6
    • 33744804604 scopus 로고    scopus 로고
    • Interactive computer-aided design for molecular docking and assembly
    • Lai-Yuen S, Lee Y. Interactive computer-aided design for molecular docking and assembly. Comput-Aided Des App 2006;3(6):701-9.
    • (2006) Comput-Aided Des App , vol.3 , Issue.6 , pp. 701-9
    • Lai-Yuen, S.1    Lee, Y.2
  • 7
    • 84887730739 scopus 로고    scopus 로고
    • Trends in Interactive Visualization State-of-the-Art Survey
    • New York: Springer
    • Liere R, Adriaansen T, Zudilova-Seinstra E. Trends in Interactive Visualization State-of-the-Art Survey. New York: Springer, 2009.
    • (2009)
    • Liere, R.1    Adriaansen, T.2    Zudilova-Seinstra, E.3
  • 9
    • 0036168993 scopus 로고    scopus 로고
    • Concept and prototype of protein-ligand docking simulator with force feedback technology
    • Nagata H, Mizushima H, Tanaka H. Concept and prototype of protein-ligand docking simulator with force feedback technology. Bioinformatics 2002;18:140-6.
    • (2002) Bioinformatics , vol.18 , pp. 140-6
    • Nagata, H.1    Mizushima, H.2    Tanaka, H.3
  • 11
    • 33744825617 scopus 로고    scopus 로고
    • Haptic-based automatic molecular docking and assembly search system for computer-aided molecular design (CAMD).
    • Alexandria,VA. Washington, DC: IEEE Computer Society.
    • Lai-Yuen S, Lee Y. Haptic-based automatic molecular docking and assembly search system for computer-aided molecular design (CAMD). In: Proceedings of the IEEE Virtual Reality Conference, Alexandria,VA, 2006. Washington, DC: IEEE Computer Society.
    • (2006) Proceedings of the IEEE Virtual Reality Conference
    • Lai-Yuen, S.1    Lee, Y.2
  • 13
    • 33846886105 scopus 로고    scopus 로고
    • Haptic applications for molecular structure manipulation
    • Wollacott AM, Merz KJ. Haptic applications for molecular structure manipulation. JMol Graph Model 2007;25: 801-5.
    • (2007) JMol Graph Model , vol.25 , pp. 801-805
    • Wollacott, A.M.1    Merz, K.J.2
  • 14
    • 72249108167 scopus 로고    scopus 로고
    • Interacting with the biomolecular solvent accessible surface via a haptic feedback device
    • Stocks MB, Hayward S, Laycock SD. Interacting with the biomolecular solvent accessible surface via a haptic feedback device. BMCStruct Biol 2009;9:69.
    • (2009) BMCStruct Biol , vol.9 , pp. 69
    • Stocks, M.B.1    Hayward, S.2    Laycock, S.D.3
  • 15
    • 39749161520 scopus 로고    scopus 로고
    • A New Haptic Interaction and Visualization Approach for Rigid Molecular Docking in Virtual Environments Presence
    • Cambridge, Massachusetts: MIT Press
    • Subasi E, Basdogan C. A New Haptic Interaction and Visualization Approach for Rigid Molecular Docking in Virtual Environments Presence: Teleoperators and Virtual Environments, Vol. 17(No.1). Cambridge, Massachusetts: MIT Press, 2008, 73-90.
    • (2008) Teleoperators and Virtual Environments , vol.17 , Issue.1 , pp. 73-90
    • Subasi, E.1    Basdogan, C.2
  • 16
    • 49549095767 scopus 로고    scopus 로고
    • Global interactive docking and hessian filtering for multi-resolution fitting of biomolecular assemblies
    • Heyd J, Birmanns S. Global interactive docking and hessian filtering for multi-resolution fitting of biomolecular assemblies. MicroscMicroanal 2008;14:130-1.
    • (2008) MicroscMicroanal , vol.14 , pp. 130-1
    • Heyd, J.1    Birmanns, S.2
  • 19
    • 69949150256 scopus 로고    scopus 로고
    • Visual haptic-based biomolecular docking and its applications in E-learning
    • In: Pan Z, Cheok AD, Muller W, El Rhalibi A (eds). , Vol. 5660. Heidelberg: Springer
    • Sourina O, Torres J, Wang J. Visual haptic-based biomolecular docking and its applications in E-learning. In: Pan Z, Cheok AD, Muller W, El Rhalibi A (eds). Transactions on Edutainment II LNCS, Vol. 5660. Heidelberg: Springer, 2009, 105-18.
    • (2009) Transactions on Edutainment II LNCS , pp. 105-118
    • Sourina, O.1    Torres, J.2    Wang, J.3
  • 20
    • 78751549755 scopus 로고    scopus 로고
    • Haptic rendering algorithm for biomolecular docking with torque force
    • Hou X, Sourina O. Haptic rendering algorithm for biomolecular docking with torque force. In: 2010 International Conference on Cyberworlds 2010;25-31.
    • (2010) 2010 International Conference on Cyberworlds , pp. 25-31
    • Hou, X.1    Sourina, O.2
  • 21
    • 80051557118 scopus 로고    scopus 로고
    • Six degree-of-freedom haptic rendering for biomolecular docking
    • In: Gavrilova ML, et al, (ed). Heidelberg, Germany: Springer-Verlag Berlin
    • Hou X, Sourina O. Six degree-of-freedom haptic rendering for biomolecular docking. In: Gavrilova ML, et al, (ed). Trans on Comput Sci XII, LNCS 6670. Heidelberg, Germany: Springer-Verlag Berlin, 2011;98-117.
    • (2011) Trans on Comput Sci XII, LNCS 6670 , pp. 98-117
    • Hou, X.1    Sourina, O.2
  • 23
    • 71949129756 scopus 로고    scopus 로고
    • Multisensory vs interaction for protein-docking in the corsaire project
    • Ferey N., Nelson J., Martin C., et al. Multisensory vs interaction for protein-docking in the corsaire project. Virtual Reality 2009;13:273-93.
    • (2009) Virtual Reality , vol.13 , pp. 273-93
    • Ferey, N..1    Nelson, J..2    Martin, C..3
  • 24
    • 80051557118 scopus 로고    scopus 로고
    • Six degree-of-freedom haptic rendering for biomolecular docking
    • In: Gavrilova ML, et al, (ed). Heidelberg, Germany: Springer-Verlag Berlin
    • Hou X, Sourina O. Six degree-of-freedom haptic rendering for biomolecular docking. In: Gavrilova ML, et al, (ed). Trans on Comput Sci XII, LNCS 6670. Heidelberg, Germany: Springer-Verlag Berlin, 2011;98-117.
    • (2011) Trans on Comput Sci XII, LNCS 6670 , pp. 98-117
    • Hou, X.1    Sourina, O.2
  • 25
    • 1342281035 scopus 로고    scopus 로고
    • MiniVR: a portable virtual reality system
    • Fairén M, Brunet P, Techmann T. MiniVR: a portable virtual reality system. Comput Graph 2004;28:289-96.
    • (2004) Comput Graph , vol.28 , pp. 289-96
    • Fairén, M.1    Brunet, P.2    Techmann, T.3
  • 26
    • 84887796644 scopus 로고    scopus 로고
    • Virtual Reality
    • Virtual Reality. http://www.virtualconferencesite.com/ virtual-reality.
  • 27
    • 79952776362 scopus 로고    scopus 로고
    • Chapter 6 - advanced applications of virtual reality
    • In: Marvin VZ, (ed). San Diego, CA: Elsevier
    • Schulze JP, Kim HS, Weber P, et al. Chapter 6 - advanced applications of virtual reality. In: Marvin VZ, (ed). Advances in Computers, Vol. 82. San Diego, CA: Elsevier, 2011, 217-60.
    • (2011) Advances in Computers , vol.82 , pp. 217-260
    • Schulze, J.P.1    Kim, H.S.2    Weber, P.3
  • 28
    • 52949125611 scopus 로고    scopus 로고
    • The StarCAVE, a third-generation CAVE and virtual reality OptIPortal
    • DeFanti TA, Dawe G, Sandin DJ, et al. The StarCAVE, a third-generation CAVE and virtual reality OptIPortal. Future GenerationComput Syst 2009;25:169-78.
    • (2009) Future GenerationComput Syst , vol.25 , pp. 169-178
    • DeFanti, T.A.1    Dawe, G.2    Sandin, D.J.3
  • 30
    • 14844320500 scopus 로고    scopus 로고
    • Tangible interfaces for structural molecular biology
    • Gillet A, Sanner M, Stoffler D, et al. Tangible interfaces for structural molecular biology. Structure 2005;13:483-91.
    • (2005) Structure , vol.13 , pp. 483-91
    • Gillet, A.1    Sanner, M.2    Stoffler, D.3
  • 31
    • 84860255597 scopus 로고    scopus 로고
    • Integrated 3D-printed reactionware for chemical synthesis and analysis
    • Symes MD, Kitson PJ, Yan J, et al. Integrated 3D-printed reactionware for chemical synthesis and analysis. Nat Chem 2012;4:349-54.
    • (2012) Nat Chem , vol.4 , pp. 349-54
    • Symes, M.D.1    Kitson, P.J.2    Yan, J.3
  • 32
    • 84887799798 scopus 로고    scopus 로고
    • 3D Printed Models and Augmented Reality for Chemists
    • 3D Printed Models and Augmented Reality for Chemists. mgl.scripps.edu/news_archives/3d-printed-models-andaugmented- reality-for-chemists.
  • 33
    • 80054950510 scopus 로고    scopus 로고
    • Molecular dynamics simulations and drug discovery
    • Durrant JD, McCammon JA. Molecular dynamics simulations and drug discovery. BMC Biol 2011;9:71.
    • (2011) BMC Biol , vol.9 , pp. 71
    • Durrant, J.D.1    McCammon, J.A.2
  • 34
    • 0037666888 scopus 로고    scopus 로고
    • Implications of protein flexibility for drug discovery
    • Teague SJ. Implications of protein flexibility for drug discovery. Nat RevDrug Discov 2003;2:527-41.
    • (2003) Nat RevDrug Discov , vol.2 , pp. 527-41
    • Teague, S.J.1
  • 35
    • 41949132916 scopus 로고    scopus 로고
    • Flexible ligand docking to multiple receptor conformations: a practical alternative
    • Totrov M, Abagyan R. Flexible ligand docking to multiple receptor conformations: a practical alternative. Curr Opin Struct Biol 2008;18:178-84.
    • (2008) Curr Opin Struct Biol , vol.18 , pp. 178-84
    • Totrov, M.1    Abagyan, R.2
  • 36
    • 54549098184 scopus 로고    scopus 로고
    • Target flexibility: an emerging consideration in drug discovery and design
    • Cozzini P, Kellogg GE, Spyrakis F, et al. Target flexibility: an emerging consideration in drug discovery and design. JMedChem 2008;51:6237-55.
    • (2008) JMedChem , vol.51 , pp. 6237-55
    • Cozzini, P.1    Kellogg, G.E.2    Spyrakis, F.3
  • 37
    • 33747200808 scopus 로고    scopus 로고
    • Combining docking and molecular dynamic simulations in drug design
    • Alonso H, Bliznyuk AA, Gready JE. Combining docking and molecular dynamic simulations in drug design. MedRes Rev 2006;26:531-68.
    • (2006) MedRes Rev , vol.26 , pp. 531-68
    • Alonso, H.1    Bliznyuk, A.A.2    Gready, J.E.3
  • 38
    • 63149162777 scopus 로고    scopus 로고
    • Managing protein flexibility in docking and its applications
    • B-Rao C, Subramanian J, Sharma SD. Managing protein flexibility in docking and its applications. Drug DiscovToday 2009;14:394-400.
    • (2009) Drug DiscovToday , vol.14 , pp. 394-400
    • B-Rao, C.1    Subramanian, J.2    Sharma, S.D.3
  • 39
    • 50249114683 scopus 로고    scopus 로고
    • An improved relaxed complex scheme for receptor flexibility in computeraided drug design
    • Amaro R, Baron R, McCammon J. An improved relaxed complex scheme for receptor flexibility in computeraided drug design. J Comput Aided Mol Design 2008;22: 693-705.
    • (2008) J Comput Aided Mol Design , vol.22 , pp. 693-705
    • Amaro, R.1    Baron, R.2    McCammon, J.3
  • 40
    • 84255209045 scopus 로고    scopus 로고
    • FReDoWS: a method to automate molecular docking simulations with explicit receptor flexibility and snapshots selection
    • Machado KS, Schroeder EK, Ruiz DD, et al. FReDoWS: a method to automate molecular docking simulations with explicit receptor flexibility and snapshots selection. BMC Genomics 2011;12(Suppl 4):S6.
    • (2011) BMC Genomics , vol.12 , Issue.SUPPL. 4
    • Machado, K.S.1    Schroeder, E.K.2    Ruiz, D.D.3
  • 41
    • 0037442962 scopus 로고    scopus 로고
    • HADDOCK: a protein-protein docking approach based on biochemical or biophysical information
    • Dominguez C, Boelens R, Bonvin AM. HADDOCK: a protein-protein docking approach based on biochemical or biophysical information. JAmChemSoc 2003;125:1731-7.
    • (2003) JAmChemSoc , vol.125 , pp. 1731-1737
    • Dominguez, C.1    Boelens, R.2    Bonvin, A.M.3
  • 42
    • 47349127321 scopus 로고    scopus 로고
    • Docking to rna via root-meansquare- deviation-driven energy minimization with flexible ligands and flexible targets
    • Guilbert C, James TL. Docking to rna via root-meansquare- deviation-driven energy minimization with flexible ligands and flexible targets. J Chem Inform Model 2008;48: 1257-68.
    • (2008) J Chem Inform Model , vol.48 , pp. 1257-1268
    • Guilbert, C.1    James, T.L.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.