메뉴 건너뛰기




Volumn 10, Issue 2, 2014, Pages 129-136

QSAR multi-target in drug discovery: A review

Author keywords

Anaerobic bacteria; Molecular topology; Multi target QSAR

Indexed keywords

COMPUTATIONAL CHEMISTRY; MOLECULAR GRAPHICS;

EID: 84904733491     PISSN: 15734099     EISSN: 18756697     Source Type: Journal    
DOI: 10.2174/157340991002140708105124     Document Type: Review
Times cited : (30)

References (44)
  • 3
    • 33845316136 scopus 로고    scopus 로고
    • Unified QSAR approach to antimicrobials. Part 2: Predicting activity against more than 90 different species in order to halt antibacterial resistance
    • Prado-Prado, F. J.; Gonzalez-Diaz, H.; Santana, L.; Uriarte, E. Unified QSAR approach to antimicrobials. Part 2: Predicting activity against more than 90 different species in order to halt antibacterial resistance. Bioorg. Med. Chem., 2007, 15, 897-902.
    • (2007) Bioorg. Med. Chem , vol.15 , pp. 897-902
    • Prado-Prado, F.J.1    Gonzalez-Diaz, H.2    Santana, L.3    Uriarte, E.4
  • 4
    • 67651155783 scopus 로고    scopus 로고
    • Multi-target spectral moment: QSAR for antifungal drugs vs different fungi species
    • Prado-Prado, F. J.; Borges, F.; Perez-Montoto, L. G.; Gonzalez-Diaz, H. Multi-target spectral moment: QSAR for antifungal drugs vs different fungi species. Eur. J. Med. Chem., 2009, 44, 4051-6.
    • (2009) Eur. J. Med. Chem , vol.44 , pp. 4051-4056
    • Prado-Prado, F.J.1    Borges, F.2    Perez-Montoto, L.G.3    Gonzalez-Diaz, H.4
  • 6
    • 80052146493 scopus 로고    scopus 로고
    • Alert-QSAR. Implications for Electrophilic Theory of Chemical Carcinogenesis
    • Putz, M. V.; Ionaşcu, C.; Putz, A. M.; Ostafe, V. Alert-QSAR. Implications for Electrophilic Theory of Chemical Carcinogenesis. Int. J. Mol. Sci., 2011, 12, 5098-5134.
    • (2011) Int. J. Mol. Sci , vol.12 , pp. 5098-5134
    • Putz, M.V.1    Ionaşcu, C.2    Putz, A.M.3    Ostafe, V.4
  • 9
    • 84888054519 scopus 로고    scopus 로고
    • (Editor), 3. Molecular topology in QSAR and drug design studies (Galvez, J. and Garcia-Domenech, R.) Research Signpost, Kerala, India
    • Castro, E. A. (Editor) QSPR-QSAR Studies on Desired Properties for Drug Design. 3. Molecular topology in QSAR and drug design studies (Galvez, J. and Garcia-Domenech, R.) Research Signpost, Kerala, India. p. 63-94, 2010.
    • (2010) QSPR-QSAR Studies on Desired Properties for Drug Design , pp. 63-94
    • Castro, E.A.1
  • 10
    • 0042229159 scopus 로고    scopus 로고
    • Symmetry consideration in Markovian chemicals 'in silico' design (MARCH-INSIDE) I: Central chirality codification, classification of ACE inhibitors and prediction of sigma-receptor antagonist activity
    • Gonzalez-Diaz, H.; Sanchez, I. H.; Uriarte, E.; Santana, L. Symmetry consideration in Markovian chemicals 'in silico' design (MARCH-INSIDE) I: central chirality codification, classification of ACE inhibitors and prediction of sigma-receptor antagonist activity. Comput. Biol. Chem., 2003, 27, 217-227.
    • (2003) Comput. Biol. Chem , vol.27 , pp. 217-227
    • Gonzalez-Diaz, H.1    Sanchez, I.H.2    Uriarte, E.3    Santana, L.4
  • 12
    • 33746075173 scopus 로고    scopus 로고
    • Unify QSAR approach to antimicrobials. Part 1: Predicting antifungal activity against different species
    • Gonzalez-Diaz, H.; Prado-Prado, F. J.; Santana, L.; Uriarte, E. Unify QSAR approach to antimicrobials. Part 1: predicting antifungal activity against different species. Bioorg. Med. Chem., 2006, 14, 5973-5980.
    • (2006) Bioorg. Med. Chem , vol.14 , pp. 5973-5980
    • Gonzalez-Diaz, H.1    Prado-Prado, F.J.2    Santana, L.3    Uriarte, E.4
  • 13
    • 80054953353 scopus 로고    scopus 로고
    • Multi-target drug discovery in anti-cancer therapy: Fragment-based approach toward the design of potent and versatile anti-prostate cancer agents
    • Speck-Planche, A.; Kleandrova, V. V.; Luan, F.; Cordeiro, M. N. Multi-target drug discovery in anti-cancer therapy: fragment-based approach toward the design of potent and versatile anti-prostate cancer agents. Bioorg. Med. Chem., 2011, 19, 6239-6244.
    • (2011) Bioorg. Med. Chem , vol.19 , pp. 6239-6244
    • Speck-Planche, A.1    Kleandrova, V.V.2    Luan, F.3    Cordeiro, M.N.4
  • 14
    • 44449088493 scopus 로고    scopus 로고
    • Unified QSAR approach to antimicrobials. Part 3: First multi-tasking QSAR model for input-coded prediction, structural back-projection, and complex networks clustering of antiprotozoal compounds
    • Prado-Prado, F. J.; Gonzalez-Diaz, H.; de la Vega, O. M.; Ubeira, F. M.; Chou, K. C. Unified QSAR approach to antimicrobials. Part 3: first multi-tasking QSAR model for input-coded prediction, structural back-projection, and complex networks clustering of antiprotozoal compounds. Bioorg. Med. Chem., 2008, 16, 5871-80.
    • (2008) Bioorg. Med. Chem , vol.16 , pp. 5871-5880
    • Prado-Prado, F.J.1    Gonzalez-Diaz, H.2    de la Vega, O.M.3    Ubeira, F.M.4    Chou, K.C.5
  • 15
    • 77953301845 scopus 로고    scopus 로고
    • Review of MARCH-INSIDE & complex networks prediction of drugs: ADMET, anti-parasite activity, metabolizing enzymes and cardiotoxicity proteome biomarkers
    • Gonzalez-Diaz, H.; Duardo-Sanchez, A.; Ubeira, F. M.; Prado-Prado, F.; Perez-Montoto, L. G.; Concu, R.; Podda, G.; Shen, B. Review of MARCH-INSIDE & complex networks prediction of drugs: ADMET, anti-parasite activity, metabolizing enzymes and cardiotoxicity proteome biomarkers. Curr. Drug Metab., 2010, 11, 379-406.
    • (2010) Curr. Drug Metab , vol.11 , pp. 379-406
    • Gonzalez-Diaz, H.1    Duardo-Sanchez, A.2    Ubeira, F.M.3    Prado-Prado, F.4    Perez-Montoto, L.G.5    Concu, R.6    Podda, G.7    Shen, B.8
  • 16
    • 0000125522 scopus 로고    scopus 로고
    • Spectral Moments of the Edge-Adjacency Matrix of Molecular Graphs. 2. Molecules Containing Heteroatoms and QSAR Applications
    • Estrada, E. Spectral Moments of the Edge-Adjacency Matrix of Molecular Graphs. 2. Molecules Containing Heteroatoms and QSAR Applications. J. Chem. Inf. Comput. Sci., 1997, 37, 320-328.
    • (1997) J. Chem. Inf. Comput. Sci , vol.37 , pp. 320-328
    • Estrada, E.1
  • 17
    • 84874161667 scopus 로고    scopus 로고
    • New insights toward the discovery of antibacterial agents: Multi-tasking QSBER model for the simultaneous prediction of anti-tuberculosis activity and toxicological profiles of drugs
    • Speck-Planche, A.; Kleandrova, V. V.; Cordeiro, M. N. New insights toward the discovery of antibacterial agents: Multi-tasking QSBER model for the simultaneous prediction of anti-tuberculosis activity and toxicological profiles of drugs. Eur. J. Pharm. Sci., 2013, 48, 812-818.
    • (2013) Eur. J. Pharm. Sci , vol.48 , pp. 812-818
    • Speck-Planche, A.1    Kleandrova, V.V.2    Cordeiro, M.N.3
  • 19
    • 78349294619 scopus 로고    scopus 로고
    • Multi-target QSAR study in the analysis and design of HIV-1 inhibitors
    • Liu, Q.; Che, D.; Huang, Q.; Cao, Z.; Zhu, R. Multi-target QSAR study in the analysis and design of HIV-1 inhibitors. Chin. J. Chem., 2010, 28, 1587-1592.
    • (2010) Chin. J. Chem , vol.28 , pp. 1587-1592
    • Liu, Q.1    Che, D.2    Huang, Q.3    Cao, Z.4    Zhu, R.5
  • 20
    • 79960562727 scopus 로고    scopus 로고
    • Multi-target QSAR modelling in the analysis and design of HIV-HCV coinhibitors: An in-silico study
    • Liu, Q.; Zhou, H.; Liu, L.; Chen, X.; Zhu, R.; Cao, Z. Multi-target QSAR modelling in the analysis and design of HIV-HCV coinhibitors: an in-silico study. BMC Bioinformatics, 2011, 12, 294-314.
    • (2011) BMC Bioinformatics , vol.12 , pp. 294-314
    • Liu, Q.1    Zhou, H.2    Liu, L.3    Chen, X.4    Zhu, R.5    Cao, Z.6
  • 21
    • 80051566363 scopus 로고    scopus 로고
    • First computational chemistry multi-target model for anti-Alzheimer, anti-parasitic, anti-fungi, and anti-bacterial activity of GSK-3 inhibitors in vitro, in vivo, and in different cellular lines
    • Garcia, I.; Fall, Y.; Gomez, G.; Gonzalez-Diaz, H. First computational chemistry multi-target model for anti-Alzheimer, anti-parasitic, anti-fungi, and anti-bacterial activity of GSK-3 inhibitors in vitro, in vivo, and in different cellular lines. Mol. Divers., 2011, 15, 561-567.
    • (2011) Mol. Divers , vol.15 , pp. 561-567
    • Garcia, I.1    Fall, Y.2    Gomez, G.3    Gonzalez-Diaz, H.4
  • 22
    • 77956115338 scopus 로고    scopus 로고
    • Using topological indices to predict anti-alzheimer and anti-parasitic GSK-3 inhibitors by multi-target QSAR in silico screening
    • Garcia, I.; Fall, Y.; Gomez, G. Using topological indices to predict anti-alzheimer and anti-parasitic GSK-3 inhibitors by multi-target QSAR in silico screening. Molecules, 2010, 15, 5408-5422.
    • (2010) Molecules , vol.15 , pp. 5408-5422
    • Garcia, I.1    Fall, Y.2    Gomez, G.3
  • 23
    • 70349766733 scopus 로고    scopus 로고
    • Multitarget spectral moments for QSAR and complex networks study of antibacterial drugs
    • Prado-Prado, F. J.; Uriarte, E.; Borges, F.; Gonzalez-Diaz, H. Multitarget spectral moments for QSAR and complex networks study of antibacterial drugs. Eur. J. Med. Chem., 2009, 44, 4516-4521.
    • (2009) Eur. J. Med. Chem , vol.44 , pp. 4516-4521
    • Prado-Prado, F.J.1    Uriarte, E.2    Borges, F.3    Gonzalez-Diaz, H.4
  • 24
    • 60749111710 scopus 로고    scopus 로고
    • Multi-target QPDR classification model for human breast and colon cancer-related proteins using star graph topological indices
    • Munteanu, C. R.; Magalhaes, A. L.; Uriarte, E.; Gonzalez-Diaz, H. Multi-target QPDR classification model for human breast and colon cancer-related proteins using star graph topological indices. J. Theor. Biol., 2009, 257, 303-311.
    • (2009) J. Theor. Biol , vol.257 , pp. 303-311
    • Munteanu, C.R.1    Magalhaes, A.L.2    Uriarte, E.3    Gonzalez-Diaz, H.4
  • 26
    • 58749107670 scopus 로고    scopus 로고
    • Unified QSAR approach to antimicrobials. 4. Multi-target QSAR modeling and comparative multi-distance study of the giant components of antiviral drug-drug complex networks
    • Prado-Prado, F. J.; Martinez de la Vega, O.; Uriarte, E.; Ubeira, F. M.; Chou, K. C.; Gonzalez-Diaz, H. Unified QSAR approach to antimicrobials. 4. Multi-target QSAR modeling and comparative multi-distance study of the giant components of antiviral drug-drug complex networks. Bioorg. Med. Chem., 2009, 17, 569-575.
    • (2009) Bioorg. Med. Chem , vol.17 , pp. 569-575
    • Prado-Prado, F.J.1    Martinez de la Vega, O.2    Uriarte, E.3    Ubeira, F.M.4    Chou, K.C.5    Gonzalez-Diaz, H.6
  • 27
    • 77649235082 scopus 로고    scopus 로고
    • Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species
    • Prado-Prado, F. J.; Garcia-Mera, X.; Gonzalez-Diaz, H. Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species. Bioorg. Med. Chem., 2010, 18, 2225-2231.
    • (2010) Bioorg. Med. Chem , vol.18 , pp. 2225-2231
    • Prado-Prado, F.J.1    Garcia-Mera, X.2    Gonzalez-Diaz, H.3
  • 28
    • 84904717772 scopus 로고    scopus 로고
    • In:, Gonzalez-Diaz, H.; Munteanu, C.R., Ed.; Transworld Research Network: Kerala
    • Prado-Prado, F. J.; Gonzalez-Diaz, H. In: Multi-target QSAR of antiviral drugs. Gonzalez-Diaz, H.; Munteanu, C. R., Ed.; Transworld Research Network: Kerala, 2010; pp. 1-14.
    • (2010) Multi-target QSAR of antiviral drugs , pp. 1-14
    • Prado-Prado, F.J.1    Gonzalez-Diaz, H.2
  • 31
    • 84863983170 scopus 로고    scopus 로고
    • Rational drug design for anti-cancer chemotherapy: Multi-target QSAR models for the in silico discovery of anti-colorectal cancer agents
    • Speck-Planche, A.; Kleandrova, V. V.; Luan, F.; Cordeiro, M. N. Rational drug design for anti-cancer chemotherapy: Multi-target QSAR models for the in silico discovery of anti-colorectal cancer agents. Bioorg. Med. Chem., 2012, 20, 4848-4855.
    • (2012) Bioorg. Med. Chem , vol.20 , pp. 4848-4855
    • Speck-Planche, A.1    Kleandrova, V.V.2    Luan, F.3    Cordeiro, M.N.4
  • 32
    • 84864286703 scopus 로고    scopus 로고
    • Multi-target QSAR model for the in silico discovery of anti-breast cancer agents
    • Speck-Planche, A.; Kleandrova, V. V.; Luan, F.; Cordeiro, M. N. Multi-target QSAR model for the in silico discovery of anti-breast cancer agents. Eur. J. Pharm. Sci., 2012, 47, 273-279.
    • (2012) Eur. J. Pharm. Sci , vol.47 , pp. 273-279
    • Speck-Planche, A.1    Kleandrova, V.V.2    Luan, F.3    Cordeiro, M.N.4
  • 33
    • 84863707698 scopus 로고    scopus 로고
    • Fragment-based approach for the in silico discovery of multi-target insecticides
    • Speck-Planche, A.; Kleandrova, V. V.; Luan, F.; Cordeiro, M. N. Fragment-based approach for the in silico discovery of multi-target insecticides. Mol. Biosyst., 2012, 8, 2188-2196.
    • (2012) Mol. Biosyst , vol.8 , pp. 2188-2196
    • Speck-Planche, A.1    Kleandrova, V.V.2    Luan, F.3    Cordeiro, M.N.4
  • 34
    • 84858701885 scopus 로고    scopus 로고
    • In silico design of multitarget inhibitors for C-C chemokine receptors using substructural descriptors
    • Speck-Planche, A.; Kleandrova, V. V. In silico design of multitarget inhibitors for C-C chemokine receptors using substructural descriptors. Mol. Divers., 2012, 16, 183-191.
    • (2012) Mol. Divers , vol.16 , pp. 183-191
    • Speck-Planche, A.1    Kleandrova, V.V.2
  • 35
    • 84863707698 scopus 로고    scopus 로고
    • A ligand-based approach for the in silico discovery of multi-target inhibitors for proteins associated with HIV infection
    • Speck-Planche, A.; Kleandrova, V. V.; Luan, F.; Cordeiro, M. N. A ligand-based approach for the in silico discovery of multi-target inhibitors for proteins associated with HIV infection. Mol. Biosyst., 2012, 8, 2188-2196.
    • (2012) Mol. Biosyst , vol.8 , pp. 2188-2196
    • Speck-Planche, A.1    Kleandrova, V.V.2    Luan, F.3    Cordeiro, M.N.4
  • 36
    • 84883537529 scopus 로고    scopus 로고
    • In:, Ed.; Douglas, L.; Mayers, M.D., doi: 10. 1007/978-1-60327-595-8-15
    • Brook, I. In: Antimicrobial Drug Resistance; Ed.; Douglas, L.; Mayers, M. D., 2009; pp. 873-899. doi: 10. 1007/978-1-60327-595-8-15.
    • (2009) Antimicrobial Drug Resistance , pp. 873-899
    • Brook, I.1
  • 41
    • 84904727529 scopus 로고    scopus 로고
    • Molecular Connectivity and Drug Design Research Unit. Department of Physical Chemistry. Faculty of Pharmacy. University of Valencia
    • DESmol1 software. Molecular Connectivity and Drug Design Research Unit. Department of Physical Chemistry. Faculty of Pharmacy. University of Valencia, 2000.
    • (2000) DESmol1 software
  • 42
    • 84855558479 scopus 로고    scopus 로고
    • (data analysis software system), version 9. 0; StatSoft, I: Tulsa, OK, USA
    • Statistica (data analysis software system), version 9. 0; StatSoft, I: Tulsa, OK, USA, 2009.
    • (2009) Statistica
  • 43
    • 67349117284 scopus 로고    scopus 로고
    • Comparative chemometric modeling of cytochrome 3A4 inhibitory activity of structurally diverse compounds using stepwise MLR, FA-MLR, PLS, GFA, G/PLS and ANN techniques
    • Roy, K.; Pratim Roy, P. Comparative chemometric modeling of cytochrome 3A4 inhibitory activity of structurally diverse compounds using stepwise MLR, FA-MLR, PLS, GFA, G/PLS and ANN techniques. Eur. J. Med. Chem., 2009, 44, 2913-2922.
    • (2009) Eur. J. Med. Chem , vol.44 , pp. 2913-2922
    • Roy, K.1    Pratim Roy, P.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.