메뉴 건너뛰기




Volumn , Issue , 2010, Pages 243-248

Machine learning approaches for customized docking scores: Modeling of inhibition of Mycobacterium tuberculosis enoyl acyl carrier protein reductase

Author keywords

[No Author keywords available]

Indexed keywords

ACYL CARRIER PROTEINS; AUTODOCK; DESCRIPTORS; DOCKING SCORE; DRUG COMPOUNDS; FEATURE SELECTION; HIGH-THROUGHPUT SCREENING; IN-SILICO; MACHINE LEARNING ALGORITHMS; MACHINE-LEARNING; MODEL GENERATION; MYCOBACTERIUM TUBERCULOSIS; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; SMALL MOLECULES;

EID: 77955599624     PISSN: None     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.1109/CIBCB.2010.5510700     Document Type: Conference Paper
Times cited : (6)

References (24)
  • 1
    • 8844263008 scopus 로고    scopus 로고
    • Docking and scoring in virtual screening for drug discovery: Methods and applications
    • Kitchen, D.B.; Decornez, H.; Furr, J.R. and Bajorath, J. "Docking and scoring in virtual screening for drug discovery: methods and applications." Nature Reviews Drug Discovery Vol. 3, pp. 935-949, 2003.
    • (2003) Nature Reviews Drug Discovery , vol.3 , pp. 935-949
    • Kitchen, D.B.1    Decornez, H.2    Furr, J.R.3    Bajorath, J.4
  • 2
    • 40349087133 scopus 로고    scopus 로고
    • Towards the development of universal, fast and highly accurate docking/scoring methods: A long way to go
    • Moitessier, N.; Englebienne,P.; Lee, D.; Lawandi, J.; and Corbeil, C.R. "Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go." British Journal of Pharmacology, 2008, Vol. 153, pp. S7-S26, 2008.
    • (2008) British Journal of Pharmacology , vol.153 , Issue.2008
    • Moitessier, N.1    Englebienne, P.2    Lee, D.3    Lawandi, J.4    Corbeil, C.R.5
  • 4
    • 34548200847 scopus 로고    scopus 로고
    • Structure-based drug design: Docking and scoring
    • DOI 10.2174/138920307781369382
    • Kroemer, R.T. "Structure-Based Drug Design: Docking and Scoring." Current Protein and Peptide Science, Vol. 8, 312-328, 2007. (Pubitemid 47317039)
    • (2007) Current Protein and Peptide Science , vol.8 , Issue.4 , pp. 312-328
    • Kroemer, R.T.1
  • 5
    • 3342933156 scopus 로고    scopus 로고
    • Target-biased scoring approaches and expert systems in structure-based virtual screening
    • Jansen, J.M.; Martin, E.J. "Target-biased scoring approaches and expert systems in structure-based virtual screening". Curr. Opin. Chem. Biol., Vol. 8, 359-364, 2004.
    • (2004) Curr. Opin. Chem. Biol. , vol.8 , pp. 359-364
    • Jansen, J.M.1    Martin, E.J.2
  • 6
    • 34249846647 scopus 로고    scopus 로고
    • Artificial Intelligence Approaches for Rational Drug Design and Discovery
    • Duch,W.; Swaminathan, K.; Meller, J. "Artificial Intelligence Approaches for Rational Drug Design and Discovery." Current Pharmaceutical Design, Vol. 13, 1497-1508, 2008.
    • (2008) Current Pharmaceutical Design , vol.13 , pp. 1497-1508
    • Duch, W.1    Swaminathan, K.2    Meller, J.3
  • 8
    • 34347220502 scopus 로고    scopus 로고
    • Complex-type-dependent scoring functions in protein-protein docking
    • DOI 10.1016/j.bpc.2007.04.014, PII S030146220700107X
    • Li, C.H.; Ma, X.H.; Shen, L.Z.; Shan Chang, S.; Chen, W.Z.; Wang, C.X. "Complex-type-dependent scoring functions in protein-protein docking." Biophysical Chemistry, Vol.129, 1-10, 2007. (Pubitemid 47002117)
    • (2007) Biophysical Chemistry , vol.129 , Issue.1 , pp. 1-10
    • Li, C.H.1    Ma, X.H.2    Shen, L.Z.3    Chang, S.4    Chen, W.Z.5    Wang, C.X.6
  • 9
    • 44449170479 scopus 로고    scopus 로고
    • ChemInform Abstract: Exploiting Structure-Activity Relationships in Docking
    • Sullivan, D.C; Martin, E.J. ChemInform Abstract: Exploiting Structure-Activity Relationships in Docking. J. Chem. Inf. Model. Vol. 48, 817, 2008.
    • (2008) J. Chem. Inf. Model. , vol.48 , pp. 817
    • Sullivan, D.C.1    Martin, E.J.2
  • 10
    • 34548526629 scopus 로고    scopus 로고
    • Inhibition of the Mycobacterium tuberculosis Enoyl acyl carrier protein reducatse InhA by arylamides
    • He, X.; Alian, A.; Ortiz de Montellano, P.R. "Inhibition of the Mycobacterium tuberculosis Enoyl acyl carrier protein reducatse InhA by arylamides." Bioorganic & Medicinal Chemistry, Vol. 15, 6649-6658, 2007.
    • (2007) Bioorganic & Medicinal Chemistry , vol.15 , pp. 6649-6658
    • He, X.1    Alian, A.2    Ortiz De Montellano, P.R.3
  • 12
    • 12844278679 scopus 로고    scopus 로고
    • Pathway to synthesis and processing of mycolic acids in Mycobacterium tuberculosis
    • DOI 10.1128/CMR.18.1.81-101.2005
    • Takayama, K,; Wang, C.; Besra, G.S. "Pathway to Synthesis and Processing of Mycolic Acids in Mycobacterium tuberculosis." Clin. Microbiol. Rev., Vol. 18, 81-101, 2005. (Pubitemid 40170662)
    • (2005) Clinical Microbiology Reviews , vol.18 , Issue.1 , pp. 81-101
    • Takayama, K.1    Wang, C.2    Besra, G.S.3
  • 14
    • 0345306174 scopus 로고    scopus 로고
    • ethA, inhA, and katG Loci of Ethionamide-Resistant Clinical Mycobacterium tuberculosis Isolates
    • Morlock, G.P.; Metchock, B.; Sikes, D.; Crawford, J.T.; Cooksey, R.C. "ethA, inhA, and katG Loci of Ethionamide-Resistant Clinical Mycobacterium tuberculosis Isolates" Antimicrob. Agents Chemother., Vol. 47, 3799-3805, 2003.
    • (2003) Antimicrob. Agents Chemother. , vol.47 , pp. 3799-3805
    • Morlock, G.P.1    Metchock, B.2    Sikes, D.3    Crawford, J.T.4    Cooksey, R.C.5
  • 15
    • 0031473847 scopus 로고    scopus 로고
    • SWISS-MODEL and the Swiss-Pdbviewer: An Environment for Comparative Protein Modeling
    • N. Guex, M.C. Peitsch, "SWISS-MODEL and The Swiss-Pdbviewer: An Environment For Comparative Protein Modeling," Electrophoresis Vol. 18, pp. 2714-23, 1997.
    • (1997) Electrophoresis , vol.18 , pp. 2714-2723
    • Guex, N.1    Peitsch, M.C.2
  • 16
    • 0342645331 scopus 로고    scopus 로고
    • Molecular Operation Environment. Montreal, Quebec, Canada Retrieved from 4/1
    • Molecular Operation Environment. MOE Molecular Operating Environment, Chemical Computing Group, Montreal, Quebec, Canada Retrieved from http://www.chemcomp.com 4/1/2007.
    • (2007) MOE Molecular Operating Environment
  • 17
    • 0031552362 scopus 로고    scopus 로고
    • Development and Validation of a Genetic Algorithm for Flexible Docking
    • G. Jones, P. Willett, R.C. Glen, A.R. Leach, R. Taylor, "Development and Validation of a Genetic Algorithm for Flexible Docking," J. Mol. Biol. Vol. 267, pp. 727-748, 1997.
    • (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
  • 18
    • 33750111588 scopus 로고    scopus 로고
    • Pyrrolidine Carboxamides as a Novel Class of Inhibitors of Enoyl Acyl Carrier Protein Reducatse from Mycobacterium tuberculosis
    • He, X.; Alian, A.; Stroud, R.; Ortiz de Montellano, P.R. "Pyrrolidine Carboxamides as a Novel Class of Inhibitors of Enoyl Acyl Carrier Protein Reducatse from Mycobacterium tuberculosis." J.Med.Chem., Vol. 49, 6308-6323, 2006.
    • (2006) J.Med.Chem. , vol.49 , pp. 6308-6323
    • He, X.1    Alian, A.2    Stroud, R.3    Ortiz De Montellano, P.R.4
  • 19
    • 77955626570 scopus 로고    scopus 로고
    • Cambridge, MA Retrieved from 4/1/2007
    • Chemdraw, Cambridgesoft, Inc., Cambridge, MA (2007) Retrieved from http://www.camsoft.com 4/1/2007.
    • (2007) Chemdraw
  • 20
    • 0001560313 scopus 로고    scopus 로고
    • The Merck Force Field
    • T.A. Halgren, "The Merck Force Field," J. Comp. Chem. Vol. 17, pp. 490-512, 1996.
    • (1996) J. Comp. Chem. , vol.17 , pp. 490-512
    • Halgren, T.A.1
  • 21
    • 33744826819 scopus 로고    scopus 로고
    • MolDock: A New Technique for High-Accuracy Molecular Docking
    • R. Thomsen, M.H. Christensen, "MolDock: A New Technique for High-Accuracy Molecular Docking," J. Med. Chem. Vol. 49, pp. 3315-3321, 2006.
    • (2006) J. Med. Chem. , vol.49 , pp. 3315-3321
    • Thomsen, R.1    Christensen, M.H.2
  • 24
    • 39949084319 scopus 로고    scopus 로고
    • QSAR using evolved neural networks for the inhibition of mutant PfDHFR by pyrimethamine derivatives
    • D. Hecht, M. Cheung, G.B. Fogel, "QSAR using evolved neural networks for the inhibition of mutant PfDHFR by pyrimethamine derivatives," BioSystems, Vol 92, pp. 10-15, 2008.
    • (2008) BioSystems , vol.92 , pp. 10-15
    • Hecht, D.1    Cheung, M.2    Fogel, G.B.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.