메뉴 건너뛰기




Volumn 23, Issue 2, 2004, Pages 199-209

Alignment of three-dimensional molecules using an image recognition algorithm

Author keywords

Linear assignment; Molecular alignment; Molecular overlay; Molecular superimposition

Indexed keywords

RIGID MOLECULES; SUPERPOSITION;

EID: 4444343398     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2004.04.004     Document Type: Article
Times cited : (66)

References (19)
  • 1
    • 0034065350 scopus 로고    scopus 로고
    • Computational methods for the structural alignment of molecules
    • Lemmen C., Lengauer T. Computational methods for the structural alignment of molecules. J. Comput. Aid. Mol. Des. 14:2000;215-232
    • (2000) J. Comput. Aid. Mol. Des. , vol.14 , pp. 215-232
    • Lemmen, C.1    Lengauer, T.2
  • 2
    • 0141994427 scopus 로고    scopus 로고
    • Novel alignment method of small molecules using the Hopfield Neural Network
    • Arakawa M., Hasegawa K., Funastsu K. Novel alignment method of small molecules using the Hopfield Neural Network. J. Chem. Inf. Comput. Sci. 43:2003;1390-1395
    • (2003) J. Chem. Inf. Comput. Sci. , vol.43 , pp. 1390-1395
    • Arakawa, M.1    Hasegawa, K.2    Funastsu, K.3
  • 3
    • 0037431383 scopus 로고    scopus 로고
    • Field interaction and geometrical overlap: A new simplex and experimental design based computational procedure for superposing small ligand molecules
    • Melani F., Gratteri P., Adamo M., Bonaccini C. Field interaction and geometrical overlap: a new simplex and experimental design based computational procedure for superposing small ligand molecules. J. Med. Chem. 46:2003;1359-1371
    • (2003) J. Med. Chem. , vol.46 , pp. 1359-1371
    • Melani, F.1    Gratteri, P.2    Adamo, M.3    Bonaccini, C.4
  • 4
    • 0000956123 scopus 로고    scopus 로고
    • Linear assignment problems and extensions
    • Z. Du, P. Pardalos (Eds.), Kluwer Academic Publishers, Dordrecht
    • R.E. Burkard, E. Dragoti-Çela, Linear assignment problems and extensions, in: Z. Du, P. Pardalos (Eds.), Handbook of Combinatorial Optimization I, Kluwer Academic Publishers, Dordrecht, 1999, pp. 75-149.
    • (1999) Handbook of Combinatorial Optimization I , pp. 75-149
    • Burkard, R.E.1    Dragoti-Çela, E.2
  • 5
    • 0023173192 scopus 로고
    • A shortest augmenting path algorithm for dense and sparse linear assignment problems
    • Jonker R., Volgenant A. A shortest augmenting path algorithm for dense and sparse linear assignment problems. Computing. 38:1987;325-340
    • (1987) Computing , vol.38 , pp. 325-340
    • Jonker, R.1    Volgenant, A.2
  • 7
    • 0029444383 scopus 로고
    • A genetic algorithm for flexible molecular overlay and pharmacophore elucidation
    • Jones G., Willett P., Glen R.C. A genetic algorithm for flexible molecular overlay and pharmacophore elucidation. J. Comput. Aid. Mol. Des. 9:1995;523-549
    • (1995) J. Comput. Aid. Mol. Des. , vol.9 , pp. 523-549
    • Jones, G.1    Willett, P.2    Glen, R.C.3
  • 8
    • 84860428591 scopus 로고
    • Extensions of the Procrustes method for the optimal superimposition of landmarks
    • Rohlf F.J., Slice D. Extensions of the Procrustes method for the optimal superimposition of landmarks. Systematic Zool. 39:1990;40-59
    • (1990) Systematic Zool. , vol.39 , pp. 40-59
    • Rohlf, F.J.1    Slice, D.2
  • 9
    • 0029363396 scopus 로고
    • Searching for pharmacophoric patterns in databases of three-dimensional chemical structures
    • Willett P. Searching for pharmacophoric patterns in databases of three-dimensional chemical structures. J. Mol. Recog. 8:1995;290-303
    • (1995) J. Mol. Recog. , vol.8 , pp. 290-303
    • Willett, P.1
  • 10
    • 0035960062 scopus 로고    scopus 로고
    • Three-dimensional quantitative structure-activity relationships of cyclo-oxygenase-2 (COX-2) inhibitors: A comparative molecular field analysis
    • Chavatte P., Yous S., Marot C., Baurin N., Lesiur D. Three-dimensional quantitative structure-activity relationships of cyclo-oxygenase-2 (COX-2) inhibitors: a comparative molecular field analysis. J. Med. Chem. 44:2001;3223-3230
    • (2001) J. Med. Chem. , vol.44 , pp. 3223-3230
    • Chavatte, P.1    Yous, S.2    Marot, C.3    Baurin, N.4    Lesiur, D.5
  • 11
    • 0042355448 scopus 로고    scopus 로고
    • Boosted leave-many-out cross-validation: The effect of training and test set diversity on PLS statistics
    • Clark R.D. Boosted leave-many-out cross-validation: the effect of training and test set diversity on PLS statistics. J. Comput. Aid. Mol. Des. 17:2003;265-275
    • (2003) J. Comput. Aid. Mol. Des. , vol.17 , pp. 265-275
    • Clark, R.D.1
  • 14
    • 84862413284 scopus 로고    scopus 로고
    • SYBYL is available from Tripos, Inc., 1699 S. Hanley Road, St. Louis, MO 63144
    • SYBYL is available from Tripos, Inc., 1699 S. Hanley Road, St. Louis, MO 63144, http://www.tripos.com.
  • 15
  • 16
    • 0000685484 scopus 로고
    • A procedure for computing the k best solutions to discrete optimization problems and its applications to the shortest path problem
    • Lawler E.L. A procedure for computing the. k best solutions to discrete optimization problems and its applications to the shortest path problem Management Sci. 18:1972;401-407
    • (1972) Management Sci. , vol.18 , pp. 401-407
    • Lawler, E.L.1
  • 17
    • 0036448558 scopus 로고    scopus 로고
    • RASCAL: Calculation of graph similarity using maximum common edge subgraphs
    • Raymond J.W., Gardiner E.J., Willett P. RASCAL: calculation of graph similarity using maximum common edge subgraphs. Comput. J. 45:2002;631-644
    • (2002) Comput. J. , vol.45 , pp. 631-644
    • Raymond, J.W.1    Gardiner, E.J.2    Willett, P.3
  • 18
    • 84862408414 scopus 로고    scopus 로고
    • http://ruby.chemie.uni-freiburg.de/~martin/chemtool/chemtool.html1.
  • 19
    • 0029881007 scopus 로고    scopus 로고
    • MOLMOL: A program for display and analysis of macromolecular structures
    • Koradi R., Billeter M., Wüthrich K. MOLMOL: a program for display and analysis of macromolecular structures. J. Mol. Graphics. 14:1996;51-55
    • (1996) J. Mol. Graphics , vol.14 , pp. 51-55
    • Koradi, R.1    Billeter, M.2    Wüthrich, K.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.