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Volumn 36, Issue 1, 1999, Pages 1-19

Flexible ligand docking: A multistep strategy approach

Author keywords

Docking; Molecular dynamics; Molecular mechanics

Indexed keywords

LIGAND;

EID: 0033168443     PISSN: 08873585     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-0134(19990701)36:1<1::AID-PROT1>3.0.CO;2-T     Document Type: Article
Times cited : (138)

References (28)
  • 1
    • 0001650642 scopus 로고
    • Distance geometry in molecular modeling. Perspect
    • Blaney JM, Dixon JS. Distance geometry in molecular modeling. Perspect. Drug Discov Design 1993;1:301-319.
    • (1993) Drug Discov Design , vol.1 , pp. 301-319
    • Blaney, J.M.1    Dixon, J.S.2
  • 5
    • 0030203710 scopus 로고    scopus 로고
    • Distributed automated docking of flexible ligands to proteins: Parallel application of AutoDock 2.4
    • Morris GM, Goodsell DS, Huey R, Olson AJ. Distributed automated docking of flexible ligands to proteins: parallel application of AutoDock 2.4. J Comput Aided Mol Des 1996;10:293-304.
    • (1996) J Comput Aided Mol Des , vol.10 , pp. 293-304
    • Morris, G.M.1    Goodsell, D.S.2    Huey, R.3    Olson, A.J.4
  • 6
    • 0031552362 scopus 로고    scopus 로고
    • Development and validation of a genetic algorithm for flexible docking
    • Jones G, Willett P, Glen RC, Leach AR, Taylor R. Development and validation of a genetic algorithm for flexible docking. J Mol Biol 1997;267:727-748.
    • (1997) J Mol Biol , vol.267 , pp. 727-748
    • Jones, G.1    Willett, P.2    Glen, R.C.3    Leach, A.R.4    Taylor, R.5
  • 7
    • 6244283606 scopus 로고    scopus 로고
    • Critical evaluation of search algorithms for automated molecular docking and database screening
    • Ewing T, Kuntz ID. Critical evaluation of search algorithms for automated molecular docking and database screening. J Comp Chem 1997;18:1175-1189.
    • (1997) J Comp Chem , vol.18 , pp. 1175-1189
    • Ewing, T.1    Kuntz, I.D.2
  • 8
    • 0030599010 scopus 로고    scopus 로고
    • A fast flexible docking method using an incremental construction algorithm
    • Rarey M, Kramer B, Lengauer T, Klebe G. A fast flexible docking method using an incremental construction algorithm. J Mol Biol 1996;261:470-489.
    • (1996) J Mol Biol , vol.261 , pp. 470-489
    • Rarey, M.1    Kramer, B.2    Lengauer, T.3    Klebe, G.4
  • 9
    • 0026813925 scopus 로고
    • The computer program LUDI: A new method for the de novo design of enzyme inhibitors
    • Böhm HJ. The computer program LUDI: a new method for the de novo design of enzyme inhibitors. J Comput Aided Mol Des 1992;6:61-78.
    • (1992) J Comput Aided Mol Des , vol.6 , pp. 61-78
    • Böhm, H.J.1
  • 10
    • 0030154893 scopus 로고    scopus 로고
    • Hammerhead: Fast, fully automated docking of flexible ligands to protein binding sites
    • Welch W, Ruppert J, Jain AN. Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites. Chemistry and Biology 1996;3:449-462.
    • (1996) Chemistry and Biology , vol.3 , pp. 449-462
    • Welch, W.1    Ruppert, J.2    Jain, A.N.3
  • 11
    • 0031197206 scopus 로고    scopus 로고
    • Modern computational chemistry and drug discovery: Structure generating programs
    • Bohacek RS, McMartin C. Modern computational chemistry and drug discovery: structure generating programs. Curr Opin Chem Biol 1997;1:157-161.
    • (1997) Curr Opin Chem Biol , vol.1 , pp. 157-161
    • Bohacek, R.S.1    McMartin, C.2
  • 12
    • 0028282687 scopus 로고
    • HOOK - A program for finding novel molecular architectures that satisfy the chemical and steric requirements of a molecular binding site
    • Eisen MB, Wiley DC, Karplus M, Hubbard RE. HOOK - a program for finding novel molecular architectures that satisfy the chemical and steric requirements of a molecular binding site. Proteins 1994;19:199-221.
    • (1994) Proteins , vol.19 , pp. 199-221
    • Eisen, M.B.1    Wiley, D.C.2    Karplus, M.3    Hubbard, R.E.4
  • 13
    • 0021757436 scopus 로고
    • A new force field for molecular mechanical simulation of nucleic acids and proteins
    • Weiner SJ, et al. A new force field for molecular mechanical simulation of nucleic acids and proteins. J Am Chem Soc 1984;106: 765-784.
    • (1984) J Am Chem Soc , vol.106 , pp. 765-784
    • Weiner, S.J.1
  • 14
    • 84988053694 scopus 로고
    • An all atom force field for simulations of proteins and nucleic acids
    • Weiner SJ, Kollman PA, Nguyen DT, Case DA. An all atom force field for simulations of proteins and nucleic acids. J. Comp. Chem. 1986.7:230-252.
    • (1986) J. Comp. Chem. , vol.7 , pp. 230-252
    • Weiner, S.J.1    Kollman, P.A.2    Nguyen, D.T.3    Case, D.A.4
  • 15
    • 0027379219 scopus 로고
    • Orientational sampling and rigid-body minimization in molecular docking
    • Meng EC, Gschwend DA, Blaney JM, Kuntz ID. Orientational sampling and rigid-body minimization in molecular docking. Proteins 1993;17:266-278.
    • (1993) Proteins , vol.17 , pp. 266-278
    • Meng, E.C.1    Gschwend, D.A.2    Blaney, J.M.3    Kuntz, I.D.4
  • 16
    • 0030120054 scopus 로고    scopus 로고
    • Orientational sampling and rigid-body minimization in molecular docking revisited: On-the-fly optimization and degeneracy removal
    • Gschwend DA, Kuntz ID. Orientational sampling and rigid-body minimization in molecular docking revisited: on-the-fly optimization and degeneracy removal. J Comput Aided Mol Des 1996;10: 123-132.
    • (1996) J Comput Aided Mol Des , vol.10 , pp. 123-132
    • Gschwend, D.A.1    Kuntz, I.D.2
  • 17
    • 0029011701 scopus 로고
    • A second generation force field for the simulation of proteins, nucleic acids, and organic molecules
    • Cornell WD, et al. A second generation force field for the simulation of proteins, nucleic acids, and organic molecules. J Am Chem Soc 1995;117:5179-5197.
    • (1995) J Am Chem Soc , vol.117 , pp. 5179-5197
    • Cornell, W.D.1
  • 18
    • 49149147973 scopus 로고
    • Iterative partial equalization of orbital electronegativity-a rapid access to atomic charges
    • Gasteiger J, Marsili M. Iterative partial equalization of orbital electronegativity-a rapid access to atomic charges. Tetrahedron 1980;36:3219-3228.
    • (1980) Tetrahedron , vol.36 , pp. 3219-3228
    • Gasteiger, J.1    Marsili, M.2
  • 23
    • 0004279414 scopus 로고
    • San Francisco:University of California
    • Pearlman DA, et al. AMBER 4.1, San Francisco:University of California; 1995.
    • (1995) AMBER 4.1
    • Pearlman, D.A.1
  • 24
    • 84986468608 scopus 로고
    • An approach to computing electrostatic charges for molecules
    • Singh UC, Kollman PA. An approach to computing electrostatic charges for molecules. J Comp Chem 1984;5:129-144.
    • (1984) J Comp Chem , vol.5 , pp. 129-144
    • Singh, U.C.1    Kollman, P.A.2
  • 25
    • 3042524904 scopus 로고
    • A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges - The RESP model
    • Bayly CI, Kollman PA. A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges - the RESP model. J Phys Chem 1993;97:10269-10280.
    • (1993) J Phys Chem , vol.97 , pp. 10269-10280
    • Bayly, C.I.1    Kollman, P.A.2
  • 26
    • 0031135364 scopus 로고    scopus 로고
    • A comparison of heuristic search algorithms for molecular docking
    • Westhead DR, Clark DE, Murray CW. A comparison of heuristic search algorithms for molecular docking. J Comput Aided Mol Des 1997;11:209-228.
    • (1997) J Comput Aided Mol Des , vol.11 , pp. 209-228
    • Westhead, D.R.1    Clark, D.E.2    Murray, C.W.3
  • 27
    • 0344415027 scopus 로고    scopus 로고
    • San Diego: University of California
    • Hart WE. San Diego: University of California; 1996.
    • (1996)
    • Hart, W.E.1
  • 28
    • 0028522365 scopus 로고
    • A fast and efficient method to generate biologically relevant conformations
    • Klebe G, Mietzner T. A fast and efficient method to generate biologically relevant conformations. J Comput Aided Mol Des 1994;8:583-606.
    • (1994) J Comput Aided Mol Des , vol.8 , pp. 583-606
    • Klebe, G.1    Mietzner, T.2


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