메뉴 건너뛰기




Volumn 69, Issue 1, 2007, Pages 139-159

FireDock: Fast interaction refinement in molecular docking

Author keywords

Binding free energy; Docking refinement; Linear programming; Protein protein docking; Rigid body minimization; Side chain flexibility

Indexed keywords

DOCKING PROTEIN; ENZYME INHIBITOR; HYDROGEN;

EID: 34548317146     PISSN: 08873585     EISSN: 10970134     Source Type: Journal    
DOI: 10.1002/prot.21495     Document Type: Article
Times cited : (609)

References (58)
  • 1
    • 0026572775 scopus 로고
    • Molecular surface recognition: Determination of geometric fit between protein and their ligands by correlation techniques
    • Katchalski-Katzin E, Shariv I, Eisenstein M, Friesem AA, Aflalo C, Vakser IA. Molecular surface recognition: determination of geometric fit between protein and their ligands by correlation techniques. Proc Natl Acad Sci USA 1992;89:2195-2199.
    • (1992) Proc Natl Acad Sci USA , vol.89 , pp. 2195-2199
    • Katchalski-Katzin, E.1    Shariv, I.2    Eisenstein, M.3    Friesem, A.A.4    Aflalo, C.5    Vakser, I.A.6
  • 3
    • 0029025913 scopus 로고
    • A geometry-based suite of molecular docking processes
    • Fischer D, Lin SL, Wolfson HJ, Nussinov R. A geometry-based suite of molecular docking processes. J Mol Biol 1995;248:459-477.
    • (1995) J Mol Biol , vol.248 , pp. 459-477
    • Fischer, D.1    Lin, S.L.2    Wolfson, H.J.3    Nussinov, R.4
  • 4
    • 84956979675 scopus 로고    scopus 로고
    • Efficient unbound docking of rigid molecules
    • Guigo R, Gusfield D. editors, Berlin: Springer-Verlag;
    • Duhovny D, Nussinov R, Wolfson HJ. Efficient unbound docking of rigid molecules. In: Guigo R, Gusfield D. editors. Workshop on algorithms in bioinformatics. Vol. 2452. Berlin: Springer-Verlag; 2002. pp 185-200.
    • (2002) Workshop on algorithms in bioinformatics , vol.2452 , pp. 185-200
    • Duhovny, D.1    Nussinov, R.2    Wolfson, H.J.3
  • 5
    • 0034193510 scopus 로고    scopus 로고
    • Protein docking using spherical polar fourier correlations
    • Ritchie DW, Kemp GJL. Protein docking using spherical polar fourier correlations. Proteins 2000;39:178-194.
    • (2000) Proteins , vol.39 , pp. 178-194
    • Ritchie, D.W.1    Kemp, G.J.L.2
  • 7
    • 7944225979 scopus 로고    scopus 로고
    • Protein-protein interactions: Hot spots and structurally conserved residues often locate in complemented pockets that preorganized in the unbound states: implications for docking
    • Li X, Keskin O, Ma B, Nussinov R, Liang J. Protein-protein interactions: hot spots and structurally conserved residues often locate in complemented pockets that preorganized in the unbound states: implications for docking. J Mol Biol 2004;344:781-795.
    • (2004) J Mol Biol , vol.344 , pp. 781-795
    • Li, X.1    Keskin, O.2    Ma, B.3    Nussinov, R.4    Liang, J.5
  • 8
    • 15244355250 scopus 로고    scopus 로고
    • The relationship between the flexibility of proteins and their conformational states on forming protein-protein complexes with application to protein-protein docking
    • Smith GR, Sternberg MJE, Bates PA. The relationship between the flexibility of proteins and their conformational states on forming protein-protein complexes with application to protein-protein docking. J Mol Biol 2005;347:1077-1101.
    • (2005) J Mol Biol , vol.347 , pp. 1077-1101
    • Smith, G.R.1    Sternberg, M.J.E.2    Bates, P.A.3
  • 9
    • 0031552370 scopus 로고    scopus 로고
    • Determination of atomic desolvation energies from the structures of crystallized proteins
    • Zhang C, Vasmatzis G, Cornette JL, DeLisi C. Determination of atomic desolvation energies from the structures of crystallized proteins. J Mol Biol 1997;267:707-726.
    • (1997) J Mol Biol , vol.267 , pp. 707-726
    • Zhang, C.1    Vasmatzis, G.2    Cornette, J.L.3    DeLisi, C.4
  • 12
    • 0037412183 scopus 로고    scopus 로고
    • Protein design is np-hard
    • Pierce NA, Winfree E. Protein design is np-hard. Protein Eng 2002; 15:779-782.
    • (2002) Protein Eng , vol.15 , pp. 779-782
    • Pierce, N.A.1    Winfree, E.2
  • 13
    • 10044241588 scopus 로고    scopus 로고
    • A semidefinite programming approach to side-chain positioning with new founding strategies
    • Chazelle B, Singh M, Kingsford CL. A semidefinite programming approach to side-chain positioning with new founding strategies. INFORMS J Comput 2003;16:308-392.
    • (2003) INFORMS J Comput , vol.16 , pp. 308-392
    • Chazelle, B.1    Singh, M.2    Kingsford, C.L.3
  • 14
    • 0026589733 scopus 로고
    • The dead-end elimination theorem and its use in protein side-chain positioning
    • Desmet J, De Maeyer M, Hazes B, Lasters I. The dead-end elimination theorem and its use in protein side-chain positioning. Nature 1992;356:539-542.
    • (1992) Nature , vol.356 , pp. 539-542
    • Desmet, J.1    De Maeyer, M.2    Hazes, B.3    Lasters, I.4
  • 15
    • 14544279924 scopus 로고    scopus 로고
    • Protein side-chain packing problem: A maximum edge-weight clique algorithmic approach
    • Bahadur KCD, Tomita E, Suzuki J, Akutsu T. Protein side-chain packing problem: A maximum edge-weight clique algorithmic approach. J Bioinf Comput Biol 2005;3:103-126.
    • (2005) J Bioinf Comput Biol , vol.3 , pp. 103-126
    • Bahadur, K.C.D.1    Tomita, E.2    Suzuki, J.3    Akutsu, T.4
  • 16
    • 0042511005 scopus 로고    scopus 로고
    • A graph-theory algorithm for rapid protein side-chain prediction
    • Canutescu AA, Shelenkov AA, Dunbrack RL, Jr. A graph-theory algorithm for rapid protein side-chain prediction. Protein Sci 2003;12:2001-2014.
    • (2003) Protein Sci , vol.12 , pp. 2001-2014
    • Canutescu, A.A.1    Shelenkov, A.A.2    Dunbrack Jr, R.L.3
  • 17
    • 26444462147 scopus 로고    scopus 로고
    • Rapid protein side-chain packing via tree decomposition
    • Xu J. Rapid protein side-chain packing via tree decomposition. Lect Notes Bioinf (Subser Lect Notes Comp Sci) 2005;3500:423-439.
    • (2005) Lect Notes Bioinf (Subser Lect Notes Comp Sci) , vol.3500 , pp. 423-439
    • Xu, J.1
  • 18
    • 32144439339 scopus 로고    scopus 로고
    • Residue-rotamer-reduction algorithm for the protein side-chain conformation problem
    • Xie W, Sahinidis NV. Residue-rotamer-reduction algorithm for the protein side-chain conformation problem. Bioinformatics 2006;22: 188-194.
    • (2006) Bioinformatics , vol.22 , pp. 188-194
    • Xie, W.1    Sahinidis, N.V.2
  • 19
    • 68549106477 scopus 로고    scopus 로고
    • Side chain-positioning as an integer programming problem
    • Eriksson O. Side chain-positioning as an integer programming problem. LNCS 2001;2149:128-141.
    • (2001) LNCS , vol.2149 , pp. 128-141
    • Eriksson, O.1
  • 20
    • 0036399292 scopus 로고    scopus 로고
    • A combinatorial approach to protein docking with flexible side chains
    • Althaus E, Kohlbacher O, Lenhof HP, Muller P. A combinatorial approach to protein docking with flexible side chains. J Comput Biol 2002;9:597-612.
    • (2002) J Comput Biol , vol.9 , pp. 597-612
    • Althaus, E.1    Kohlbacher, O.2    Lenhof, H.P.3    Muller, P.4
  • 21
    • 16344382546 scopus 로고    scopus 로고
    • Solving and analyzing side-chain positioning problems using linear and integer programming
    • Kingsford CL, Chazelle B, Singh M. Solving and analyzing side-chain positioning problems using linear and integer programming. Bioinformatics 2005;21:1028-1036.
    • (2005) Bioinformatics , vol.21 , pp. 1028-1036
    • Kingsford, C.L.1    Chazelle, B.2    Singh, M.3
  • 22
    • 0026675799 scopus 로고
    • Fast and simple monte carlo algorithm for side chain optimization in proteins: Application to model building by homology
    • Holm L, Sander C. Fast and simple monte carlo algorithm for side chain optimization in proteins: Application to model building by homology. Proteins: Struct Funct Genet 1992;14:213-223.
    • (1992) Proteins: Struct Funct Genet , vol.14 , pp. 213-223
    • Holm, L.1    Sander, C.2
  • 24
    • 0028343413 scopus 로고
    • Application of a self-consistent mean field theory to predict protein side-chains conformation and estimate their conformational entropy
    • Koehl P, Delarue M. Application of a self-consistent mean field theory to predict protein side-chains conformation and estimate their conformational entropy. J Mol Biol 1994;239:249-275.
    • (1994) J Mol Biol , vol.239 , pp. 249-275
    • Koehl, P.1    Delarue, M.2
  • 25
    • 0033042104 scopus 로고    scopus 로고
    • Improvement of side-chain modeling in proteins with the self-consistent mean field theory method based on an analysis of the factors influencing prediction
    • Mendes J, Soares CM, Carrondo MA. Improvement of side-chain modeling in proteins with the self-consistent mean field theory method based on an analysis of the factors influencing prediction. Biopolymers 1999;50:II1-I3I.
    • (1999) Biopolymers , vol.50
    • Mendes, J.1    Soares, C.M.2    Carrondo, M.A.3
  • 26
    • 0026179489 scopus 로고
    • A new approach to the rapid determination of protein side chain conformations
    • Tuffery P, Etchebest C, Hazout S, Lavery R. A new approach to the rapid determination of protein side chain conformations. J Biomol Struct Dyn 1991;8:1267-1289.
    • (1991) J Biomol Struct Dyn , vol.8 , pp. 1267-1289
    • Tuffery, P.1    Etchebest, C.2    Hazout, S.3    Lavery, R.4
  • 27
    • 0029058162 scopus 로고
    • Side-chain prediction by neural networks and simulated annealing optimization
    • Hwang JK, Liao WF. Side-chain prediction by neural networks and simulated annealing optimization. Protein Eng 1995;8:363-370.
    • (1995) Protein Eng , vol.8 , pp. 363-370
    • Hwang, J.K.1    Liao, W.F.2
  • 28
    • 0026019108 scopus 로고
    • Prediction of protein side-chain conformation by packing optimization
    • Lee C, Subbiah S. Prediction of protein side-chain conformation by packing optimization. J Mol Biol 1991;217:373-388.
    • (1991) J Mol Biol , vol.217 , pp. 373-388
    • Lee, C.1    Subbiah, S.2
  • 29
    • 0027955787 scopus 로고
    • Biased probability monte carlo conformational searches and electrostatic calculations for peptides and proteins
    • Abagyan R, Totrov M. Biased probability monte carlo conformational searches and electrostatic calculations for peptides and proteins. J Mol Biol 1994;235:983-1002.
    • (1994) J Mol Biol , vol.235 , pp. 983-1002
    • Abagyan, R.1    Totrov, M.2
  • 30
    • 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. J Am Chem Soc 2003;125:1731-1737.
    • (2003) J Am Chem Soc , vol.125 , pp. 1731-1737
    • Dominguez, C.1    Boelens, R.2    Bonvin, A.M.3
  • 31
    • 0038161052 scopus 로고    scopus 로고
    • Protein-protein docking with simultaneous optimization of rigid-body displacement and side-chain conformations
    • Gray JJ, Moughon S, Wang C, Schueler-Furman O, Kuhlman B, Rohl CA, Baker D. Protein-protein docking with simultaneous optimization of rigid-body displacement and side-chain conformations. J Mol Biol 2003;331:281-299.
    • (2003) J Mol Biol , vol.331 , pp. 281-299
    • Gray, J.J.1    Moughon, S.2    Wang, C.3    Schueler-Furman, O.4    Kuhlman, B.5    Rohl, C.A.6    Baker, D.7
  • 32
    • 17744364070 scopus 로고    scopus 로고
    • Improved side-chain modeling for protein-protein docking
    • Wang C, Schueler-Furman O, Baker D. Improved side-chain modeling for protein-protein docking. Protein Sci 2005;14:1328-1339.
    • (2005) Protein Sci , vol.14 , pp. 1328-1339
    • Wang, C.1    Schueler-Furman, O.2    Baker, D.3
  • 33
    • 1542390499 scopus 로고    scopus 로고
    • Identification of protein-protein interaction sites from docking energy landscapes
    • Fernandez-Recio J, Totrov M, Abagyan R. Identification of protein-protein interaction sites from docking energy landscapes. J Mol Biol 2004;335:843-865.
    • (2004) J Mol Biol , vol.335 , pp. 843-865
    • Fernandez-Recio, J.1    Totrov, M.2    Abagyan, R.3
  • 34
    • 0032512619 scopus 로고    scopus 로고
    • Rapid refinement of protein interfaces incorporating solvation: Application to the docking problem
    • Jackson RM, Gabb HA, Sternberg MJ. Rapid refinement of protein interfaces incorporating solvation: application to the docking problem. J Mol Biol 1998;276:265-285.
    • (1998) J Mol Biol , vol.276 , pp. 265-285
    • Jackson, R.M.1    Gabb, H.A.2    Sternberg, M.J.3
  • 35
    • 0242299200 scopus 로고    scopus 로고
    • Rdock: Refinement of rigid-body protein docking predictions
    • Li L, Chen R, Weng Z. Rdock: refinement of rigid-body protein docking predictions. Proteins 2003;53:693-707.
    • (2003) Proteins , vol.53 , pp. 693-707
    • Li, L.1    Chen, R.2    Weng, Z.3
  • 36
    • 84986512474 scopus 로고    scopus 로고
    • Brooks BR, Bruccoleri RE, Olafson BD, States DJ, Swaminathan S, Karplus K. CHARMM: A Program for Macromolecular Energy, Minimization, and Dynamics Calculations. J Comput Chem 1983;4: 187-217.
    • Brooks BR, Bruccoleri RE, Olafson BD, States DJ, Swaminathan S, Karplus K. CHARMM: A Program for Macromolecular Energy, Minimization, and Dynamics Calculations. J Comput Chem 1983;4: 187-217.
  • 37
    • 0038359596 scopus 로고    scopus 로고
    • Successful discrimination of protein interactions
    • Camacho CJ, Gatchell DW. Successful discrimination of protein interactions. Proteins 2003;52:92-97.
    • (2003) Proteins , vol.52 , pp. 92-97
    • Camacho, C.J.1    Gatchell, D.W.2
  • 38
    • 0038583687 scopus 로고    scopus 로고
    • Protein-protein docking with a reduced protein model accounting for side-chain flexibility
    • Zacharias M. Protein-protein docking with a reduced protein model accounting for side-chain flexibility. Protein Sci 2003;12:1271-1282.
    • (2003) Protein Sci , vol.12 , pp. 1271-1282
    • Zacharias, M.1
  • 39
    • 0034212826 scopus 로고    scopus 로고
    • Bigger: A new (soft)docking algorithm for predicting protein interactions
    • Palma PN, Krippahl L, Wampler JE, Moura JG. Bigger: A new (soft)docking algorithm for predicting protein interactions. Proteins 2000;39:372-384.
    • (2000) Proteins , vol.39 , pp. 372-384
    • Palma, P.N.1    Krippahl, L.2    Wampler, J.E.3    Moura, J.G.4
  • 40
    • 1842326139 scopus 로고    scopus 로고
    • Bayesian statistical analysis of protein side-chain rotamer preferences
    • Dunbrack RL, Jr. Cohen FE. Bayesian statistical analysis of protein side-chain rotamer preferences. Protein Sci 1997;6:1661-1681.
    • (1997) Protein Sci , vol.6 , pp. 1661-1681
    • Dunbrack Jr., R.L.1    Cohen, F.E.2
  • 41
    • 0000036869 scopus 로고    scopus 로고
    • Simulation of activation free energies in molecular systems
    • Neria E, Fischer S, Karplus M. Simulation of activation free energies in molecular systems. J Chem Phys 1996;105:1902-1921.
    • (1996) J Chem Phys , vol.105 , pp. 1902-1921
    • Neria, E.1    Fischer, S.2    Karplus, M.3
  • 42
    • 0037195144 scopus 로고    scopus 로고
    • A simple physical model for binding energy hot spots in proteinprotein complexes
    • Kortemme T, Baker D. A simple physical model for binding energy hot spots in proteinprotein complexes. Proc Natl Acad Sci USA 2002;99:14116-14121.
    • (2002) Proc Natl Acad Sci USA , vol.99 , pp. 14116-14121
    • Kortemme, T.1    Baker, D.2
  • 43
    • 16344389701 scopus 로고    scopus 로고
    • Cation-pi interactions in protein-protein interfaces
    • Crowley PB, Golovin A. Cation-pi interactions in protein-protein interfaces. Proteins 2005;59:231-239.
    • (2005) Proteins , vol.59 , pp. 231-239
    • Crowley, P.B.1    Golovin, A.2
  • 44
    • 4344598766 scopus 로고    scopus 로고
    • Analysis of anisotropic side-chain packing in proteins and application to high-resolution structure prediction
    • Misura KM, Morozov AV, Baker D. Analysis of anisotropic side-chain packing in proteins and application to high-resolution structure prediction. J Mol Biol 2004;342:651-664.
    • (2004) J Mol Biol , vol.342 , pp. 651-664
    • Misura, K.M.1    Morozov, A.V.2    Baker, D.3
  • 45
    • 0033614004 scopus 로고    scopus 로고
    • Asparagine and glutamine: Using hydrogen atom contacts in the choice of side-chain amide orientation
    • Word JM, Lovell SC, Richardson JS, Richardson DC. Asparagine and glutamine: using hydrogen atom contacts in the choice of side-chain amide orientation. J Mol Biol 1999;285:1735-1747.
    • (1999) J Mol Biol , vol.285 , pp. 1735-1747
    • Word, J.M.1    Lovell, S.C.2    Richardson, J.S.3    Richardson, D.C.4
  • 46
    • 0033665510 scopus 로고    scopus 로고
    • Ball-rapid software prototyping in computational molecular biology
    • Kohlbacher O, Lenhof HP. Ball-rapid software prototyping in computational molecular biology. Bioinformatics 2000;16:815-824.
    • (2000) Bioinformatics , vol.16 , pp. 815-824
    • Kohlbacher, O.1    Lenhof, H.P.2
  • 47
    • 0000564361 scopus 로고
    • A polynomial algorithm in linear programming
    • Khachiyan LG. A polynomial algorithm in linear programming. Soviet Math Doklady 1979;20:191-194.
    • (1979) Soviet Math Doklady , vol.20 , pp. 191-194
    • Khachiyan, L.G.1
  • 48
    • 51249181779 scopus 로고
    • A new polynomial-time algorithm for linear programming
    • Karmarkar N. A new polynomial-time algorithm for linear programming. Combinatorica 1984;4:375-395.
    • (1984) Combinatorica , vol.4 , pp. 375-395
    • Karmarkar, N.1
  • 50
    • 34548336293 scopus 로고    scopus 로고
    • ILOG CPLEX. ILOG CPLEX 7.1, 2000. http://www.ilog.com/ products/cplex/.
    • ILOG CPLEX. ILOG CPLEX 7.1, 2000. http://www.ilog.com/ products/cplex/.
  • 52
    • 77958398767 scopus 로고
    • The convergence of a class of double-rank minimization algorithms
    • Broyden CG. The convergence of a class of double-rank minimization algorithms. J Inst Math Appl 1970;6:76-90.
    • (1970) J Inst Math Appl , vol.6 , pp. 76-90
    • Broyden, C.G.1
  • 53
    • 0014825610 scopus 로고
    • A new approach to variable metric algorithms
    • Fletcher R. A new approach to variable metric algorithms. Comp J 1970;13:317-322.
    • (1970) Comp J , vol.13 , pp. 317-322
    • Fletcher, R.1
  • 55
    • 34548299033 scopus 로고    scopus 로고
    • Ruping S. mySVM-Manual. University of Dortmund, Lehrstuhl Informatik VIII; 2000.
    • Ruping S. mySVM-Manual. University of Dortmund, Lehrstuhl Informatik VIII; 2000.
  • 56
    • 21644469377 scopus 로고    scopus 로고
    • Assessment of capri predictions in rounds 3-5 shows progress in docking procedures
    • Mendez R, Leplae R, Lensink MF, Wodak SJ. Assessment of capri predictions in rounds 3-5 shows progress in docking procedures. Proteins 2005;60:150-169.
    • (2005) Proteins , vol.60 , pp. 150-169
    • Mendez, R.1    Leplae, R.2    Lensink, M.F.3    Wodak, S.J.4
  • 57
    • 0038526303 scopus 로고    scopus 로고
    • Zdock: An initial-stage protein-docking algorithm
    • Chen R, Li L, Weng Z. Zdock: An initial-stage protein-docking algorithm. Proteins 2003;52:80-87.
    • (2003) Proteins , vol.52 , pp. 80-87
    • Chen, R.1    Li, L.2    Weng, Z.3
  • 58
    • 0345832301 scopus 로고    scopus 로고
    • Cluspro: An automated docking and discrimination method for the prediction of protein complexes
    • Comeau SR, Gatchell DW, Vajda S, Camacho CJ. Cluspro: an automated docking and discrimination method for the prediction of protein complexes. Bioinformatics 2004;20:45-50.
    • (2004) Bioinformatics , vol.20 , pp. 45-50
    • Comeau, S.R.1    Gatchell, D.W.2    Vajda, S.3    Camacho, C.J.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.