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Volumn 38, Issue SUPPL. 2, 2010, Pages

e-LEA3D: A computational-aided drug design web server

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; BINDING SITE; COMBINATORIAL LIBRARY; COMPUTER AIDED DESIGN; DIGITAL FILTERING; DRUG DESIGN; DRUG RESEARCH; DRUG SCREENING; GENETIC ALGORITHM; INFORMATION SERVICE; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; VIRTUAL REALITY; BIOLOGY; CHEMISTRY; COMPUTER INTERFACE; COMPUTER PROGRAM; INTERNET;

EID: 77954282775     PISSN: 03051048     EISSN: 13624962     Source Type: Journal    
DOI: 10.1093/nar/gkq322     Document Type: Article
Times cited : (123)

References (37)
  • 1
    • 11144320699 scopus 로고    scopus 로고
    • Navigating chemical space for biology and medicine
    • Lipinski, C. and Hopkins, A. (2004) Navigating chemical space for biology and medicine. Nature, 432, 855-861.
    • (2004) Nature , vol.432 , pp. 855-861
    • Lipinski, C.1    Hopkins, A.2
  • 2
    • 67349190954 scopus 로고    scopus 로고
    • The chemist as astronaut: searching for biologically useful space in the chemical universe
    • Triggle, D.J. (2009) The chemist as astronaut: searching for biologically useful space in the chemical universe. Biochem. Pharmacol., 78, 217-223.
    • (2009) Biochem. Pharmacol. , vol.78 , pp. 217-223
    • Triggle, D.J.1
  • 3
    • 67649619336 scopus 로고    scopus 로고
    • 970 million druglike small molecules for virtual screening in the chemical universe database GDB-13
    • Blum, L.C. and Reymond, J.L. (2009) 970 million druglike small molecules for virtual screening in the chemical universe database GDB-13. J. Am. Chem. Soc., 131, 8732-8733.
    • (2009) J. Am. Chem. Soc. , vol.131 , pp. 8732-8733
    • Blum, L.C.1    Reymond, J.L.2
  • 4
    • 45449111186 scopus 로고    scopus 로고
    • Concept of combinatorial de novo design of drug-like molecules by particle swarm optimization
    • Hartenfeller, M., Proschak, E., Schuller, A. and Schneider, G. (2008) Concept of combinatorial de novo design of drug-like molecules by particle swarm optimization. Chem. Biol. Drug Des., 72, 16-26.
    • (2008) Chem. Biol. Drug Des. , vol.72 , pp. 16-26
    • Hartenfeller, M.1    Proschak, E.2    Schuller, A.3    Schneider, G.4
  • 5
    • 41549158995 scopus 로고    scopus 로고
    • Sharing chemical information without sharing chemical structure
    • Masek, B.B., Shen, L., Smith, K.M. and Pearlman, R.S. (2008) Sharing chemical information without sharing chemical structure. J. Chem. Inf. Model, 48, 256-261.
    • (2008) J. Chem. Inf. Model , vol.48 , pp. 256-261
    • Masek, B.B.1    Shen, L.2    Smith, K.M.3    Pearlman, R.S.4
  • 6
    • 0000217414 scopus 로고    scopus 로고
    • LigBuilder: a multi-purpose program for Structure-based drug design
    • Wang, R., Gao, Y. and Lai, L. (2000) LigBuilder: a multi-purpose program for Structure-based drug design. J. Mol. Model, 6, 498-516.
    • (2000) J. Mol. Model , vol.6 , pp. 498-516
    • Wang, R.1    Gao, Y.2    Lai, L.3
  • 7
    • 0029285723 scopus 로고
    • A genetic algorithm for the automated generation of molecules within constraints
    • Glen, R.C. and Payne, A.W. (1995) A genetic algorithm for the automated generation of molecules within constraints. J. Comput. Aided Mol. Des., 9, 181-202.
    • (1995) J. Comput. Aided Mol. Des. , vol.9 , pp. 181-202
    • Glen, R.C.1    Payne, A.W.2
  • 8
    • 0035570105 scopus 로고    scopus 로고
    • A genetic algorithm for structure-based de novo design
    • Pegg, S.C., Haresco, J.J. and Kuntz, I.D. (2001) A genetic algorithm for structure-based de novo design. J. Comput. Aided Mol. Des., 15, 911-933.
    • (2001) J. Comput. Aided Mol. Des. , vol.15 , pp. 911-933
    • Pegg, S.C.1    Haresco, J.J.2    Kuntz, I.D.3
  • 11
    • 13844312649 scopus 로고    scopus 로고
    • ZINC-a free database of commercially available compounds for virtual screening
    • Irwin, J.J. and Shoichet, B.K. (2005) ZINC-a free database of commercially available compounds for virtual screening. J. Chem. Inf. Model, 45, 177-182.
    • (2005) J. Chem. Inf. Model , vol.45 , pp. 177-182
    • Irwin, J.J.1    Shoichet, B.K.2
  • 12
    • 0041418274 scopus 로고    scopus 로고
    • Recent advances in de novo design strategy for practical lead identification
    • Honma, T. (2003) Recent advances in de novo design strategy for practical lead identification. Med. Res. Rev., 23, 606-632.
    • (2003) Med. Res. Rev. , vol.23 , pp. 606-632
    • Honma, T.1
  • 13
    • 0034240696 scopus 로고    scopus 로고
    • Synergy between combinatorial chemistry and de novo design
    • Leach, A.R., Bryce, R.A. and Robinson, A.J. (2000) Synergy between combinatorial chemistry and de novo design. J. Mol. Graph Model, 18, 358-367, 526.
    • (2000) J. Mol. Graph Model , vol.18 , Issue.358-367 , pp. 526
    • Leach, A.R.1    Bryce, R.A.2    Robinson, A.J.3
  • 14
    • 70350508203 scopus 로고    scopus 로고
    • Searching chemical space with the Bayesian Idea Generator
    • van Hoorn, W.P. and Bell, A.S. (2009) Searching chemical space with the Bayesian Idea Generator. J. Chem. Inf. Model, 49, 2211-2220.
    • (2009) J. Chem. Inf. Model , vol.49 , pp. 2211-2220
    • van Hoorn, W.P.1    Bell, A.S.2
  • 15
    • 68749088518 scopus 로고    scopus 로고
    • Dynamic template-assisted strategies in fragment-based drug discovery
    • Schmidt, M.F. and Rademann, J. (2009) Dynamic template-assisted strategies in fragment-based drug discovery. Trends Biotechnol, 27, 512-521.
    • (2009) Trends Biotechnol , vol.27 , pp. 512-521
    • Schmidt, M.F.1    Rademann, J.2
  • 19
    • 48349086086 scopus 로고    scopus 로고
    • Current status and future direction of the molecular modeling industry
    • Richon, A.B. (2008) Current status and future direction of the molecular modeling industry. Drug Discov. Today, 13, 665-669.
    • (2008) Drug Discov. Today , vol.13 , pp. 665-669
    • Richon, A.B.1
  • 20
    • 48149087440 scopus 로고    scopus 로고
    • An early history of the molecular modeling industry
    • Richon, A.B. (2008) An early history of the molecular modeling industry. Drug Discov. Today, 13, 659-664.
    • (2008) Drug Discov. Today , vol.13 , pp. 659-664
    • Richon, A.B.1
  • 21
    • 0027136267 scopus 로고
    • The NEWLEAD program: a new method for the design of candidate structures from pharmacophoric hypotheses
    • Tschinke, V. and Cohen, N.C. (1993) The NEWLEAD program: a new method for the design of candidate structures from pharmacophoric hypotheses. J. Med. Chem., 36, 3863-3870.
    • (1993) J. Med. Chem. , vol.36 , pp. 3863-3870
    • Tschinke, V.1    Cohen, N.C.2
  • 25
    • 17144419244 scopus 로고    scopus 로고
    • LEA3D: a computer-aided Ligand design for structure-based drug design
    • Douguet, D., Munier-Lehmann, H., Labesse, G. and Pochet, S. (2005) LEA3D: a computer-aided Ligand design for structure-based drug design. J. Med. Chem., 48, 2457-2468.
    • (2005) J. Med. Chem. , vol.48 , pp. 2457-2468
    • Douguet, D.1    Munier-Lehmann, H.2    Labesse, G.3    Pochet, S.4
  • 26
    • 62449330667 scopus 로고    scopus 로고
    • Empirical scoring functions for advanced protein-ligand docking with PLANTS
    • Korb, O., Stutzle, T. and Exner, T.E. (2009) Empirical scoring functions for advanced protein-ligand docking with PLANTS. J. Chem. Inf. Model, 49, 84-96.
    • (2009) J. Chem. Inf. Model , vol.49 , pp. 84-96
    • Korb, O.1    Stutzle, T.2    Exner, T.E.3
  • 27
    • 0030599010 scopus 로고    scopus 로고
    • A fast flexible docking method using an incremental construction algorithm
    • Rarey, M., Kramer, B., Lengauer, T. and Klebe, G. (1996) A fast flexible docking method using an incremental construction algorithm. J. Mol. Biol., 261, 470-489.
    • (1996) J. Mol. Biol. , vol.261 , pp. 470-489
    • Rarey, M.1    Kramer, B.2    Lengauer, T.3    Klebe, G.4
  • 30
    • 0024716284 scopus 로고
    • Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships
    • Viswanadhan, V.N., Ghose, A.K., Revankar, G.R. and Robins, R.K. (1989) Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. J. Chem. Inf. Comput. Sci., 29, 163-172.
    • (1989) J. Chem. Inf. Comput. Sci. , vol.29 , pp. 163-172
    • Viswanadhan, V.N.1    Ghose, A.K.2    Revankar, G.R.3    Robins, R.K.4
  • 31
    • 67349154498 scopus 로고    scopus 로고
    • Combinatorial chemistry: oh what a decade or two can do
    • Moos, W.H., Hurt, C.R. and Morales, G.A. (2009) Combinatorial chemistry: oh what a decade or two can do. Mol. Divers., 13, 241-245.
    • (2009) Mol. Divers. , vol.13 , pp. 241-245
    • Moos, W.H.1    Hurt, C.R.2    Morales, G.A.3
  • 32
    • 3242886771 scopus 로고    scopus 로고
    • PDB2PQR: an automated pipeline for the setup of Poisson-Boltzmann electrostatics calculations
    • Dolinsky, T.J., Nielsen, J.E., McCammon, J.A. and Baker, N.A. (2004) PDB2PQR: an automated pipeline for the setup of Poisson-Boltzmann electrostatics calculations. Nucleic Acids Res., 32, W665-W667.
    • (2004) Nucleic Acids Res. , vol.32
    • Dolinsky, T.J.1    Nielsen, J.E.2    McCammon, J.A.3    Baker, N.A.4
  • 35
    • 67849106534 scopus 로고    scopus 로고
    • wwLigCSRre: a 3D ligand-based server for hit identification and optimization
    • Sperandio, O., Petitjean, M. and Tuffery, P. (2009) wwLigCSRre: a 3D ligand-based server for hit identification and optimization. Nucleic Acids Res., 37, W504-W509.
    • (2009) Nucleic Acids Res. , vol.37
    • Sperandio, O.1    Petitjean, M.2    Tuffery, P.3
  • 37
    • 0036022960 scopus 로고    scopus 로고
    • Further development and validation of empirical scoring functions for structure-based binding affinity prediction
    • Wang, R., Lai, L. and Wang, S. (2002) Further development and validation of empirical scoring functions for structure-based binding affinity prediction. J. Comput. Aided Mol. Des., 16, 11-26.
    • (2002) J. Comput. Aided Mol. Des. , vol.16 , pp. 11-26
    • Wang, R.1    Lai, L.2    Wang, S.3


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