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Volumn 47, Issue 2, 2007, Pages 656-667

Flux (2): Comparison of molecular mutation and crossover operators for ligand-based de novo design

Author keywords

[No Author keywords available]

Indexed keywords

AUTOMATION; DRUG PRODUCTS; LIGANDS; MOLECULAR STRUCTURE; MUTAGENESIS; OPTIMIZATION;

EID: 34247191329     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci6005307     Document Type: Article
Times cited : (63)

References (32)
  • 3
    • 0035731507 scopus 로고    scopus 로고
    • Structure-Based Ligand Design for Flexible Proteins: Application of New F-DycoBlock
    • Zhu, J.; Fan, H.; Liu, H.; Shi, Y. Structure-Based Ligand Design for Flexible Proteins: Application of New F-DycoBlock. J. Comput.-Aided Mol. Des. 2001, 15, 979-996.
    • (2001) J. Comput.-Aided Mol. Des , vol.15 , pp. 979-996
    • Zhu, J.1    Fan, H.2    Liu, H.3    Shi, Y.4
  • 4
    • 0030409818 scopus 로고    scopus 로고
    • Computational Tools for Structure-Based Ligand Design
    • Böhm, H.-J. Computational Tools for Structure-Based Ligand Design. Prog. Biophys. Mol. Biol. 1996, 66, 197-220.
    • (1996) Prog. Biophys. Mol. Biol , vol.66 , pp. 197-220
    • Böhm, H.-J.1
  • 6
    • 5344244908 scopus 로고    scopus 로고
    • Chemical Similarity Searching
    • Willett, P. Chemical Similarity Searching. J. Chem. Inf. Comput. Sci. 1998, 38, 983-996.
    • (1998) J. Chem. Inf. Comput. Sci , vol.38 , pp. 983-996
    • Willett, P.1
  • 7
    • 23844449940 scopus 로고    scopus 로고
    • Computer-Based de Novo Design of Druglike Molecules
    • Schneider, G.; Fechner, U. Computer-Based de Novo Design of Druglike Molecules. Nat. Rev. Drug Discovery 2005, 4, 649-663.
    • (2005) Nat. Rev. Drug Discovery , vol.4 , pp. 649-663
    • Schneider, G.1    Fechner, U.2
  • 9
    • 33646265985 scopus 로고    scopus 로고
    • Fechner, U.; Schneider, G. Flux (1): A Virtual Synthesis Scheme for Fragment-Based De Novo Design. J. Chem. Inf. Model. 2005, 46, 699-707.
    • Fechner, U.; Schneider, G. Flux (1): A Virtual Synthesis Scheme for Fragment-Based De Novo Design. J. Chem. Inf. Model. 2005, 46, 699-707.
  • 10
    • 0242467732 scopus 로고    scopus 로고
    • Collection of Bioactive Reference Compounds for Focused Library Design
    • Schneider, P.; Schneider, G. Collection of Bioactive Reference Compounds for Focused Library Design. QSAR Comb. Sci. 2003, 22, 713-718.
    • (2003) QSAR Comb. Sci , vol.22 , pp. 713-718
    • Schneider, P.1    Schneider, G.2
  • 11
    • 0032058905 scopus 로고    scopus 로고
    • RECAP - Retrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry
    • Lewell, X. O.; Budd, D. B.; Watson, S. P.; Hann, M. M. RECAP - Retrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry. J. Chem. Inf. Comput. Sci. 1998, 35, 511-522.
    • (1998) J. Chem. Inf. Comput. Sci , vol.35 , pp. 511-522
    • Lewell, X.O.1    Budd, D.B.2    Watson, S.P.3    Hann, M.M.4
  • 12
    • 11144320699 scopus 로고    scopus 로고
    • Navigating Chemical Space for Biology and Medicine
    • Lipinski, C.; Hopkins, A. Navigating Chemical Space for Biology and Medicine. Nature 2004, 432, 855-861.
    • (2004) Nature , vol.432 , pp. 855-861
    • Lipinski, C.1    Hopkins, A.2
  • 15
    • 0036137714 scopus 로고    scopus 로고
    • Deep Insight From Simple Models of Evolution
    • Schwefel, H.-P. Deep Insight From Simple Models of Evolution. Biosystems 2002, 64, 189-198.
    • (2002) Biosystems , vol.64 , pp. 189-198
    • Schwefel, H.-P.1
  • 17
    • 0033523672 scopus 로고    scopus 로고
    • Scaffold- Hopping by Topological Pharmacophore Search: A Contribution to Virtual Screening
    • Schneider, G.; Neidhart, W.; Giller, T.; Scnmid, G. "Scaffold- Hopping" by Topological Pharmacophore Search: A Contribution to Virtual Screening. Angew. Chem., Int. Ed. 1999, 38, 2894-2896.
    • (1999) Angew. Chem., Int. Ed , vol.38 , pp. 2894-2896
    • Schneider, G.1    Neidhart, W.2    Giller, T.3    Scnmid, G.4
  • 18
    • 8544276588 scopus 로고    scopus 로고
    • Optimization of a Pharmacophore-Based Correlation Vector Descriptor
    • Fechner, U.; Schneider, G. Optimization of a Pharmacophore-Based Correlation Vector Descriptor. QSAR Comb. Sci. 2004, 23, 19-22.
    • (2004) QSAR Comb. Sci , vol.23 , pp. 19-22
    • Fechner, U.1    Schneider, G.2
  • 19
    • 3242729478 scopus 로고    scopus 로고
    • Evaluation of Distance Metrics for Ligand-Based Similarity Searching
    • Rechner, U.; Schneider, G. Evaluation of Distance Metrics for Ligand-Based Similarity Searching. ChemBioChem 2004, 5, 538-540.
    • (2004) ChemBioChem , vol.5 , pp. 538-540
    • Rechner, U.1    Schneider, G.2
  • 21
    • 0023965741 scopus 로고    scopus 로고
    • Weininger, D. SMILES, a Chemical Language and Information System. 1. Introduction to Methodology and Encoding Rules. J. Chem. Inf. Comput. Sci. 1988, 28, 31-36.
    • Weininger, D. SMILES, a Chemical Language and Information System. 1. Introduction to Methodology and Encoding Rules. J. Chem. Inf. Comput. Sci. 1988, 28, 31-36.
  • 22
    • 28544434157 scopus 로고    scopus 로고
    • Statistical Tools for Virtual Screening
    • Krumrine, J. R.; Maynard, A. T.; Lerman, C. L. Statistical Tools for Virtual Screening. J. Med. Chem. 2005, 48, 7477-7481.
    • (2005) J. Med. Chem , vol.48 , pp. 7477-7481
    • Krumrine, J.R.1    Maynard, A.T.2    Lerman, C.L.3
  • 23
    • 33846013232 scopus 로고    scopus 로고
    • Scaffold-Hopping: How Far Can You Jump?
    • Schneider, G.; Schneider, P.; Renner, S. Scaffold-Hopping: How Far Can You Jump? QSAR Comb. Sci. 2006, 12, 1162-1171.
    • (2006) QSAR Comb. Sci , vol.12 , pp. 1162-1171
    • Schneider, G.1    Schneider, P.2    Renner, S.3
  • 24
    • 8544222806 scopus 로고    scopus 로고
    • Identification of Novel Cannabinoid Receptor Ligands Via Evolutionary de Novo Design and Rapid Parallel Synthesis
    • Rogers-Evans, M.; Alanine, A. I.; Bleicher, K. H.; Kube, D.; Schneider, G. Identification of Novel Cannabinoid Receptor Ligands Via Evolutionary de Novo Design and Rapid Parallel Synthesis. QSAR Comb. Sci. 2004, 23, 426-430.
    • (2004) QSAR Comb. Sci , vol.23 , pp. 426-430
    • Rogers-Evans, M.1    Alanine, A.I.2    Bleicher, K.H.3    Kube, D.4    Schneider, G.5
  • 25
    • 33646237785 scopus 로고    scopus 로고
    • Generation and Selection of Novel Estrogen Receptor Ligands Using the de Novo Structure-Based Design Tool, SkelGen
    • Firth-Clark, S.; Willems, H. M. G.; Williams, A.; Harris, W. Generation and Selection of Novel Estrogen Receptor Ligands Using the de Novo Structure-Based Design Tool, SkelGen. J. Chem. Inf. Model. 2006, 46, 642-647.
    • (2006) J. Chem. Inf. Model , vol.46 , pp. 642-647
    • Firth-Clark, S.1    Willems, H.M.G.2    Williams, A.3    Harris, W.4
  • 26
    • 33646265008 scopus 로고    scopus 로고
    • The Molecule Evoluator. An Interactive Evolutionary Algorithm for the Design of Druglike Molecules
    • Lameijer, E.-W.; Kok, J. N.; Back, T.; Ijzerman, A. P. The Molecule Evoluator. An Interactive Evolutionary Algorithm for the Design of Druglike Molecules. J. Chem. Inf. Model. 2006, 46, 545-552.
    • (2006) J. Chem. Inf. Model , vol.46 , pp. 545-552
    • Lameijer, E.-W.1    Kok, J.N.2    Back, T.3    Ijzerman, A.P.4
  • 31
    • 33646733849 scopus 로고    scopus 로고
    • Optimized Particle Swarm Optimization (OPSO) and Its Application to Artificial Neural Network Training
    • Meissner, M.; Schmuker, M.; Schneider, G. Optimized Particle Swarm Optimization (OPSO) and Its Application to Artificial Neural Network Training. BMC Bioinf. 2006, 7, 125-136.
    • (2006) BMC Bioinf , vol.7 , pp. 125-136
    • Meissner, M.1    Schmuker, M.2    Schneider, G.3
  • 32
    • 33748652464 scopus 로고    scopus 로고
    • Degen, J.; Rarey, M. FlexNovo: Structure-Based Searching in Large Fragment Spaces. ChemMedChem 2006, 1, 854-868.
    • Degen, J.; Rarey, M. FlexNovo: Structure-Based Searching in Large Fragment Spaces. ChemMedChem 2006, 1, 854-868.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.