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Volumn 12, Issue 16, 2012, Pages 1731-1733

QSAR models for computer-aided drug design and molecular docking for disorders of the central nervous system and other diseases

Author keywords

[No Author keywords available]

Indexed keywords

INTEGRASE INHIBITOR; MONOAMINE OXIDASE INHIBITOR; PROTEINASE INHIBITOR; RASAGILINE;

EID: 84875314448     PISSN: 15680266     EISSN: 18734294     Source Type: Journal    
DOI: 10.2174/156802612803989291     Document Type: Editorial
Times cited : (5)

References (57)
  • 2
    • 84861668886 scopus 로고    scopus 로고
    • Chemoinformatics in multi-target drug discovery for anti-cancer therapy: In silico design of potent and versatile anti-brain tumor agents
    • Speck-Planche, A.; Kleandrova, V.V.; Luan, F.; Cordeiro, M. N. Chemoinformatics in multi-target drug discovery for anti-cancer therapy: In silico design of potent and versatile anti-brain tumor agents. Anti-cancer Agents Med. Chem., 2011, 12(6), 678-685.
    • (2011) Anti-cancer Agents Med. Chem. , vol.12 , Issue.6 , pp. 678-685
    • Speck-Planche, A.1    Kleandrova, V.V.2    Luan, F.3    Cordeiro, M.N.4
  • 4
    • 67249095008 scopus 로고    scopus 로고
    • Alignment-free prediction of a drug-target complex network based on parameters of drug connectivity and protein sequence of receptors
    • Viña, D.; Uriarte, E.; Orallo, F.; González-Díaz, H. Alignment-free prediction of a drug-target complex network based on parameters of drug connectivity and protein sequence of receptors. Mol. Pharmaceutics, 2009, 6, 825.
    • (2009) Mol. Pharmaceutics , vol.6 , pp. 825
    • Viña, D.1    Uriarte, E.2    Orallo, F.3    González-Díaz, H.4
  • 7
    • 80955126021 scopus 로고    scopus 로고
    • 2D MI-DRAGON: A new predictor for protein-ligands interactions and theoretic-experimental studies of US FDA drug-target network, oxoisoaporphine inhibitors for MAO-A and human parasite proteins
    • Prado-Prado, F.; García-Mera, X.; Escobar, M.; Sobarzo-Sánchez, E.; Yañez, M.; Riera-Fernández, P.; González-Díaz, H. 2D MI-DRAGON: a new predictor for protein-ligands interactions and theoretic-experimental studies of US FDA drug-target network, oxoisoaporphine inhibitors for MAO-A and human parasite proteins. Eur. J. Med. Chem., 2011, 46, 5838.
    • (2011) Eur. J. Med. Chem. , vol.46 , pp. 5838
    • Prado-Prado, F.1    García-Mera, X.2    Escobar, M.3    Sobarzo-Sánchez, E.4    Yañez, M.5    Riera-Fernández, P.6    González-Díaz, H.7
  • 8
    • 32344446616 scopus 로고    scopus 로고
    • A QSAR model for in silico screening of MAO-A inhibitors. Prediction, synthesis, and biological assay of novel. coumarins
    • Santana, L.; Uriarte, E.; González-Díaz, H.; Zagotto, G.; Soto-Otero, R.; Méndez-Álvarez, E. A QSAR model for in silico screening of MAO-A inhibitors. Prediction, synthesis, and biological assay of novel. coumarins. J. Med. Chem., 2006, 49, 1149.
    • (2006) J. Med. Chem. , vol.49 , pp. 1149
    • Santana, L.1    Uriarte, E.2    González-Díaz, H.3    Zagotto, G.4    Soto-Otero, R.5    Méndez-Álvarez, E.6
  • 9
    • 10044274469 scopus 로고    scopus 로고
    • Linear indices of the "molecular pseudograph's atom adjacency matrix": Definition, significance-interpretation, and application to QSAR analysis of flavone derivatives as HIV-1 integrase inhibitors
    • Marrero-Ponce, Y. J. Linear indices of the "molecular pseudograph's atom adjacency matrix": definition, significance-interpretation, and application to QSAR analysis of flavone derivatives as HIV-1 integrase inhibitors. Chem. Inf. Comput. Sci., 2004, 44, 2010.
    • (2004) Chem. Inf. Comput. Sci. , vol.44 , pp. 2010
    • Marrero-Ponce, Y.J.1
  • 10
    • 32344439358 scopus 로고    scopus 로고
    • Probabilistic neural network model for the in silico evaluation of anti-HIV activity and mechanism of action
    • Vilar, S.; Santana, L.; Uriarte, E. Probabilistic neural network model for the in silico evaluation of anti-HIV activity and mechanism of action. J. Med. Chem., 2006, 49, 1118.
    • (2006) J. Med. Chem. , vol.49 , pp. 1118
    • Vilar, S.1    Santana, L.2    Uriarte, E.3
  • 12
    • 33845972688 scopus 로고    scopus 로고
    • TOMOCOMD-CARDD descriptors-based virtual screening of tyrosinase inhibitors: Evaluation of different classification model combinations using bond-based linear indices
    • Casanola-Martin, G.M.; Marrero-Ponce, Y.; Khan, M.T.; Ather, A.; Sultan, S.; Torrens, F.; Rotondo, R. TOMOCOMD-CARDD descriptors-based virtual screening of tyrosinase inhibitors: evaluation of different classification model combinations using bond-based linear indices. Bioorg. Med. Chem., 2007, 15, 1483-1503.
    • (2007) Bioorg. Med. Chem. , vol.15 , pp. 1483-1503
    • Casanola-Martin, G.M.1    Marrero-Ponce, Y.2    Khan, M.T.3    Ather, A.4    Sultan, S.5    Torrens, F.6    Rotondo, R.7
  • 14
    • 5144234432 scopus 로고    scopus 로고
    • QSAR modeling of the MAO inhibitory activity of xanthones derivatives
    • Nunez, M.B.; Maguna, F.P.; Okulik, N.B.; Castro, E.A. QSAR modeling of the MAO inhibitory activity of xanthones derivatives. Bioorg. Med. Chem. Lett., 2004, 14, 5611-5617
    • (2004) Bioorg. Med. Chem. Lett. , vol.14 , pp. 5611-5617
    • Nunez, M.B.1    Maguna, F.P.2    Okulik, N.B.3    Castro, E.A.4
  • 18
    • 73749084685 scopus 로고    scopus 로고
    • The M-superfamily of conotoxins: A review
    • Jacob, R.B.; McDougal, O.M. The M-superfamily of conotoxins: a review. Cell. Mol. Life Sci., 2010, 17(1), 17-27.
    • (2010) Cell. Mol. Life Sci. , vol.17 , Issue.1 , pp. 17-27
    • Jacob, R.B.1    McDougal, O.M.2
  • 20
    • 70350187090 scopus 로고    scopus 로고
    • A network-QSAR model for prediction of genetic-component biomarkers in human colorectal cancer
    • Vilar, S.; González-Díaz, H.; Santana, L.; Uriarte, E. A network-QSAR model for prediction of genetic-component biomarkers in human colorectal cancer. J. Theor. Biol., 2009, 261, 449.
    • (2009) J. Theor. Biol. , vol.261 , pp. 449
    • Vilar, S.1    González-Díaz, H.2    Santana, L.3    Uriarte, E.4
  • 24
    • 59149092642 scopus 로고    scopus 로고
    • Quantitative studies on Structure-Activity and Structure-Property Relationships (QSAR/QSPR)
    • González-Díaz, H. Quantitative studies on Structure-Activity and Structure-Property Relationships (QSAR/QSPR). Curr. Top. Med. Chem., 2008, 8, 1554.
    • (2008) Curr. Top. Med. Chem. , vol.8 , pp. 1554
    • González-Díaz, H.1
  • 25
    • 59149091775 scopus 로고    scopus 로고
    • Weka machine learning for predicting the phospholipidosis inducing potential
    • Ivanciuc, O. Weka machine learning for predicting the phospholipidosis inducing potential. Curr. Top. Med. Chem., 2008, 8, 1691-1709
    • (2008) Curr. Top. Med. Chem. , vol.8 , pp. 1691-1709
    • Ivanciuc, O.1
  • 26
    • 59149084486 scopus 로고    scopus 로고
    • Predicting antimicrobial drugs and targets with the MARCH-INSIDE approach
    • González-Díaz, H.; Prado-Prado, F.; Ubeira, F.M. Predicting antimicrobial drugs and targets with the MARCH-INSIDE approach. Curr. Top. Med. Chem., 2008, 8, 1676-1690.
    • (2008) Curr. Top. Med. Chem. , vol.8 , pp. 1676-1690
    • González-Díaz, H.1    Prado-Prado, F.2    Ubeira, F.M.3
  • 27
    • 59149103525 scopus 로고    scopus 로고
    • Current topics on software use in medicinal chemistry: Intellectual property, taxes, and regulatory issues
    • Duardo-Sánchez, A.; Patlewicz, G.; López-Díaz, A. Current topics on software use in medicinal chemistry: intellectual property, taxes, and regulatory issues. Curr. Top. Med. Chem., 2008, 8, 1666-1675.
    • (2008) Curr. Top. Med. Chem. , vol.8 , pp. 1666-1675
    • Duardo-Sánchez, A.1    Patlewicz, G.2    López-Díaz, A.3
  • 28
    • 59149083761 scopus 로고    scopus 로고
    • Drug candidates from traditional chinese medicines
    • Wang, J.F.; Wei, D.Q.; Chou, K.C. Drug candidates from traditional chinese medicines. Curr. Top. Med. Chem., 2008, 8, 1656-1665.
    • (2008) Curr. Top. Med. Chem. , vol.8 , pp. 1656-1665
    • Wang, J.F.1    Wei, D.Q.2    Chou, K.C.3
  • 31
    • 59149092067 scopus 로고    scopus 로고
    • Artificial neural networks from MATLAB in medicinal chemistry. Bayesian-regularized genetic neural networks (BRGNN): Application to the prediction of the antagonistic activity against human platelet thrombin receptor (PAR-1)
    • Caballero, J.; Fernández, M. Artificial neural networks from MATLAB in medicinal chemistry. Bayesian-regularized genetic neural networks (BRGNN): application to the prediction of the antagonistic activity against human platelet thrombin receptor (PAR-1). Curr. Top. Med. Chem., 2008, 8, 1580-1605.
    • (2008) Curr. Top. Med. Chem. , vol.8 , pp. 1580-1605
    • Caballero, J.1    Fernández, M.2
  • 32
    • 59149104827 scopus 로고    scopus 로고
    • Pharmacogenomics and personalized use of drugs
    • Wang, J.F.; Wei, D.Q.; Chou, K.C. Pharmacogenomics and personalized use of drugs. Curr. Top. Med. Chem., 2008, 8, 1573-1579.
    • (2008) Curr. Top. Med. Chem. , vol.8 , pp. 1573-1579
    • Wang, J.F.1    Wei, D.Q.2    Chou, K.C.3
  • 33
    • 59149097144 scopus 로고    scopus 로고
    • Medicinal chemistry and the molecular operating environment (MOE): Application of QSAR and molecular docking to drug discovery
    • Vilar, S.; Cozza, G.; Moro, S. Medicinal chemistry and the molecular operating environment (MOE): application of QSAR and molecular docking to drug discovery. Curr. Top. Med. Chem., 2008, 8, 1555.
    • (2008) Curr. Top. Med. Chem. , vol.8 , pp. 1555
    • Vilar, S.1    Cozza, G.2    Moro, S.3
  • 34
    • 77649235082 scopus 로고    scopus 로고
    • Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species
    • Prado-Prado, F.J.; García-Mera, X.; González-Díaz, H. Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species. Bioorg. Med. Chem., 2010, 18, 2225.
    • (2010) Bioorg. Med. Chem. , vol.18 , pp. 2225
    • Prado-Prado, F.J.1    García-Mera, X.2    González-Díaz, H.3
  • 37
    • 77953311470 scopus 로고    scopus 로고
    • Mathematical methods to analysis of topology, functional variability and evolution of metabolic systems based on different decomposition concepts
    • Mrabet, Y.; Semmar, N. Mathematical methods to analysis of topology, functional variability and evolution of metabolic systems based on different decomposition concepts. Curr. Drug Metab., 2010, 11, 315.
    • (2010) Curr. Drug Metab. , vol.11 , pp. 315
    • Mrabet, Y.1    Semmar, N.2
  • 39
    • 77953309039 scopus 로고    scopus 로고
    • Gender specific drug metabolism of PF-02341066 in rats--role of sulfoconjugation
    • Zhong, W.Z.; Zhan, J.; Kang, P.; Yamazaki, S. Gender specific drug metabolism of PF-02341066 in rats--role of sulfoconjugation. Curr. Drug Metab., 2010, 11, 296.
    • (2010) Curr. Drug Metab. , vol.11 , pp. 296
    • Zhong, W.Z.1    Zhan, J.2    Kang, P.3    Yamazaki, S.4
  • 41
    • 77953301845 scopus 로고    scopus 로고
    • Review of MARCHINSIDE & complex networks prediction of drugs: ADMET, anti-parasite activity, metabolizing enzymes and cardiotoxicity proteome biomarkers
    • González-Díaz, H.; Duardo-Sánchez, A.; Ubeira, F.M.; Prado-Prado, F.; Pérez-Montoto, L.G.; Concu, R.; Podda, G.; Shen, B. Review of MARCHINSIDE & 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
    • González-Díaz, H.1    Duardo-Sánchez, A.2    Ubeira, F.M.3    Prado-Prado, F.4    Pérez-Montoto, L.G.5    Concu, R.6    Podda, G.7    Shen, B.8
  • 42
    • 77953334424 scopus 로고    scopus 로고
    • QSAR & complex network study of the HMGR inhibitors structural diversity
    • García, I.; Diop, Y.F.; Gomez, G. QSAR & complex network study of the HMGR inhibitors structural diversity. Curr. Drug Metab., 2010, 11, 307-314.
    • (2010) Curr. Drug Metab. , vol.11 , pp. 307-314
    • García, I.1    Diop, Y.F.2    Gomez, G.3
  • 44
    • 77957961031 scopus 로고    scopus 로고
    • Review of QSAR models for enzyme classes of drug targets: Theoretical background and applications in parasites, hosts, and other organisms
    • Concu, R.; Podda, G.; Ubeira, F. M.; González-Díaz, H. Review of QSAR models for enzyme classes of drug targets: Theoretical background and applications in parasites, hosts, and other organisms. Curr. Pharm. Des., 2010, 16, 2710-2723.
    • (2010) Curr. Pharm. Des. , vol.16 , pp. 2710-2723
    • Concu, R.1    Podda, G.2    Ubeira, F.M.3    González-Díaz, H.4
  • 45
    • 77957964586 scopus 로고    scopus 로고
    • Structural contributions of substrates to their binding to P-Glycoprotein. A TOPS-MODE approach
    • Estrada, E.; Molina, E.; Nodarse, D.; Uriarte, E. Structural contributions of substrates to their binding to P-Glycoprotein. A TOPS-MODE approach. Curr. Pharm. Des., 2010, 16, 2676.
    • (2010) Curr. Pharm. Des. , vol.16 , pp. 2676
    • Estrada, E.1    Molina, E.2    Nodarse, D.3    Uriarte, E.4
  • 46
    • 77957969092 scopus 로고    scopus 로고
    • QSAR, docking, and CoMFA studies of GSK3 inhibitors
    • García, I.; Fall, Y.; Gomez, G. QSAR, docking, and CoMFA studies of GSK3 inhibitors. Curr. Pharm. Des., 2010, 16, 2666-2675.
    • (2010) Curr. Pharm. Des. , vol.16 , pp. 2666-2675
    • García, I.1    Fall, Y.2    Gomez, G.3
  • 49
    • 77957960396 scopus 로고    scopus 로고
    • Ligand-based computer-aided discovery of tyrosinase inhibitors. Applications of the TOMOCOMD-CARDD method to the elucidation of new compounds
    • Marrero-Ponce, Y.; Casanola-Martin, G. M.; Khan, M. T.; Torrens, F.; Rescigno, A.; Abad, C. Ligand-based computer-aided discovery of tyrosinase inhibitors. Applications of the TOMOCOMD-CARDD method to the elucidation of new compounds. Curr. Pharm. Des., 2010, 16, 2601.
    • (2010) Curr. Pharm. Des. , vol.16 , pp. 2601
    • Marrero-Ponce, Y.1    Casanola-Martin, G.M.2    Khan, M.T.3    Torrens, F.4    Rescigno, A.5    Abad, C.6
  • 51
    • 77957967208 scopus 로고    scopus 로고
    • Exploring QSARs with Extended Topochemical Atom (ETA) indices for modeling chemical and drug toxicity
    • Roy, K.; Ghosh, G. Exploring QSARs with Extended Topochemical Atom (ETA) indices for modeling chemical and drug toxicity. Curr. Pharm. Des., 2010, 16, 2625.
    • (2010) Curr. Pharm. Des. , vol.16 , pp. 2625
    • Roy, K.1    Ghosh, G.2
  • 52
    • 77957941198 scopus 로고    scopus 로고
    • Current pharmaceutical design of antituberculosis drugs: Future perspectives
    • Speck-Planche, A.; Scotti, M. T.; de Paulo-Emerenciano, V. Current pharmaceutical design of antituberculosis drugs: future perspectives. Curr. Pharm. Des., 2010, 16, 2656.
    • (2010) Curr. Pharm. Des. , vol.16 , pp. 2656
    • Speck-Planche, A.1    Scotti, M.T.2    de Paulo-Emerenciano, V.3


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