메뉴 건너뛰기




Volumn 10, Issue 1, 2015, Pages

QSAR based model for discriminating EGFR inhibitors and non-inhibitors using Random forest

Author keywords

Active functional groups; Active substructure; Classification of EGFR inhibitors and non inhibitors; EGFR inhibitors; PubChem fingerprint; QSAR; Random forest

Indexed keywords

EGFR PROTEIN, HUMAN; EPIDERMAL GROWTH FACTOR RECEPTOR; INDOLE DERIVATIVE; PYRIMIDINE DERIVATIVE; QUINAZOLINE DERIVATIVE; QUINOLINE DERIVATIVE;

EID: 84925295087     PISSN: None     EISSN: 17456150     Source Type: Journal    
DOI: 10.1186/s13062-015-0046-9     Document Type: Article
Times cited : (72)

References (29)
  • 1
    • 33750372649 scopus 로고    scopus 로고
    • Insights into the evolution of the ErbB receptor family and their ligands from sequence analysis
    • Stein RA, Staros JV. Insights into the evolution of the ErbB receptor family and their ligands from sequence analysis. BMC Evol Biol. 2006;6:79.
    • (2006) BMC Evol Biol , vol.6 , pp. 79
    • Stein, R.A.1    Staros, J.V.2
  • 2
    • 84883293448 scopus 로고    scopus 로고
    • Structural investigation of deleterious non-synonymous SNPs of EGFR gene
    • Raghav D, Sharma V, Agarwal SM. Structural investigation of deleterious non-synonymous SNPs of EGFR gene. Interdiscip Sci. 2013;5:60-8.
    • (2013) Interdiscip Sci , vol.5 , pp. 60-68
    • Raghav, D.1    Sharma, V.2    Agarwal, S.M.3
  • 3
    • 84874144193 scopus 로고    scopus 로고
    • Personalized cancer medicine: molecular diagnostics, predictive biomarkers, and drug resistance
    • Gonzalez de Castro D, Clarke PA, Al-Lazikani B, Workman P. Personalized cancer medicine: molecular diagnostics, predictive biomarkers, and drug resistance. Clin Pharmacol Ther. 2013;93:252-9.
    • (2013) Clin Pharmacol Ther , vol.93 , pp. 252-259
    • Gonzalez de Castro, D.1    Clarke, P.A.2    Al-Lazikani, B.3    Workman, P.4
  • 4
    • 84861203302 scopus 로고    scopus 로고
    • EGFR-mutated oncogene-addicted non-small cell lung cancer: current trends and future prospects
    • Soria JC, Mok TS, Cappuzzo F, Janne PA. EGFR-mutated oncogene-addicted non-small cell lung cancer: current trends and future prospects. Cancer Treat Rev. 2012;38:416-30.
    • (2012) Cancer Treat Rev , vol.38 , pp. 416-430
    • Soria, J.C.1    Mok, T.S.2    Cappuzzo, F.3    Janne, P.A.4
  • 5
    • 84875917547 scopus 로고    scopus 로고
    • Role of epidermal growth factor receptor inhibitors in epidermal growth factor receptor wild-type non-small-cell lung cancer
    • Laurie SA, Goss GD. Role of epidermal growth factor receptor inhibitors in epidermal growth factor receptor wild-type non-small-cell lung cancer. J Clin Oncol. 2013;31:1061-9.
    • (2013) J Clin Oncol , vol.31 , pp. 1061-1069
    • Laurie, S.A.1    Goss, G.D.2
  • 6
    • 64349108514 scopus 로고    scopus 로고
    • Computational studies of epidermal growth factor receptor: docking reliability, three-dimensional quantitative structure-activity relationship analysis, and virtual screening studies
    • La Motta C, Sartini S, Tuccinardi T, Nerini E, Da Settimo F, Martinelli A. Computational studies of epidermal growth factor receptor: docking reliability, three-dimensional quantitative structure-activity relationship analysis, and virtual screening studies. J Med Chem. 2009;52:964-75.
    • (2009) J Med Chem , vol.52 , pp. 964-975
    • Motta, C.1    Sartini, S.2    Tuccinardi, T.3    Nerini, E.4    Settimo, F.5    Martinelli, A.6
  • 7
    • 84894312360 scopus 로고    scopus 로고
    • Ensemble docking and molecular dynamics identify knoevenagel curcumin derivatives with potent anti-EGFR activity
    • Yadav IS, Nandekar PP, Srivastavaa S, Sangamwar A, Chaudhury A, Agarwal SM. Ensemble docking and molecular dynamics identify knoevenagel curcumin derivatives with potent anti-EGFR activity. Gene. 2014;539:82-90.
    • (2014) Gene , vol.539 , pp. 82-90
    • Yadav, I.S.1    Nandekar, P.P.2    Srivastavaa, S.3    Sangamwar, A.4    Chaudhury, A.5    Agarwal, S.M.6
  • 8
    • 79960629926 scopus 로고    scopus 로고
    • Prediction of inhibitory activity of epidermal growth factor receptor inhibitors using grid search-projection pursuit regression method
    • Du H, Hu Z, Bazzoli A, Zhang Y. Prediction of inhibitory activity of epidermal growth factor receptor inhibitors using grid search-projection pursuit regression method. PLoS One. 2011;6:e22367.
    • (2011) PLoS One , vol.6 , pp. e22367
    • Du, H.1    Hu, Z.2    Bazzoli, A.3    Zhang, Y.4
  • 9
    • 84903770291 scopus 로고    scopus 로고
    • QSAR-based models for designing quinazoline/imidazothiazoles/pyrazolopyrimidines based inhibitors against wild and mutant EGFR
    • Chauhan JS, Dhanda SK, Singla D, Agarwal SM, Raghava GP. QSAR-based models for designing quinazoline/imidazothiazoles/pyrazolopyrimidines based inhibitors against wild and mutant EGFR. PLoS One. 2014;9:e101079.
    • (2014) PLoS One , vol.9 , pp. e101079
    • Chauhan, J.S.1    Dhanda, S.K.2    Singla, D.3    Agarwal, S.M.4    Raghava, G.P.5
  • 10
    • 79957875786 scopus 로고    scopus 로고
    • Pharmacophore modelling, molecular docking and virtual screening for EGFR (HER 1) tyrosine kinase inhibitors
    • Gupta AK, Bhunia SS, Balaramnavar VM, Saxena AK. Pharmacophore modelling, molecular docking and virtual screening for EGFR (HER 1) tyrosine kinase inhibitors. SAR QSAR Environ Res. 2011;22:239-63.
    • (2011) SAR QSAR Environ Res , vol.22 , pp. 239-263
    • Gupta, A.K.1    Bhunia, S.S.2    Balaramnavar, V.M.3    Saxena, A.K.4
  • 11
    • 0346264753 scopus 로고    scopus 로고
    • 3D-QSAR and docking studies on 4-anilinoquinazoline and 4-anilinoquinoline epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors
    • Assefa H, Kamath S, Buolamwini JK. 3D-QSAR and docking studies on 4-anilinoquinazoline and 4-anilinoquinoline epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors. J Comput Aided Mol Des. 2003;17:475-93.
    • (2003) J Comput Aided Mol Des , vol.17 , pp. 475-493
    • Assefa, H.1    Kamath, S.2    Buolamwini, J.K.3
  • 12
    • 56449126247 scopus 로고    scopus 로고
    • QSAR of aromatic substances: EGFR inhibitory activity of quinazoline analogues
    • Deeb O, Clare BW. QSAR of aromatic substances: EGFR inhibitory activity of quinazoline analogues. J Enzyme Inhib Med Chem. 2008;23:763-75.
    • (2008) J Enzyme Inhib Med Chem , vol.23 , pp. 763-775
    • Deeb, O.1    Clare, B.W.2
  • 13
    • 77149155694 scopus 로고    scopus 로고
    • 3D-QSAR and molecular docking studies of 4-anilinoquinazoline derivatives: a rational approach to anticancer drug design
    • Nandi S, Bagchi MC. 3D-QSAR and molecular docking studies of 4-anilinoquinazoline derivatives: a rational approach to anticancer drug design. Mol Divers. 2010;14:27-38.
    • (2010) Mol Divers , vol.14 , pp. 27-38
    • Nandi, S.1    Bagchi, M.C.2
  • 14
    • 75949127611 scopus 로고    scopus 로고
    • In silico QSAR studies of anilinoquinolines as EGFR inhibitors
    • Pasha FA, Muddassar M, Srivastava AK, Cho SJ. In silico QSAR studies of anilinoquinolines as EGFR inhibitors. J Mol Model. 2010;16:263-77.
    • (2010) J Mol Model , vol.16 , pp. 263-277
    • Pasha, F.A.1    Muddassar, M.2    Srivastava, A.K.3    Cho, S.J.4
  • 16
    • 77958465100 scopus 로고    scopus 로고
    • Design and synthesis of tetrahydropyridothieno [2,3-d] pyrimidine scaffold based epidermal growth factor receptor (EGFR) kinase inhibitors: the role of side chain chirality and Michael acceptor group for maximal potency
    • Wu CH, Coumar MS, Chu CY, Lin WH, Chen YR, Chen CT, et al. Design and synthesis of tetrahydropyridothieno [2,3-d] pyrimidine scaffold based epidermal growth factor receptor (EGFR) kinase inhibitors: the role of side chain chirality and Michael acceptor group for maximal potency. J Med Chem. 2010;53:7316-26.
    • (2010) J Med Chem , vol.53 , pp. 7316-7326
    • Wu, C.H.1    Coumar, M.S.2    Chu, C.Y.3    Lin, W.H.4    Chen, Y.R.5    Chen, C.T.6
  • 18
    • 42949149763 scopus 로고    scopus 로고
    • 6-Ethynylthieno [3,2-d]- and 6-ethynylthieno [2,3-d] pyrimidin-4-anilines as tunable covalent modifiers of ErbB kinases
    • Wood ER, Shewchuk LM, Ellis B, Brignola P, Brashear RL, Caferro TR, et al. 6-Ethynylthieno [3,2-d]- and 6-ethynylthieno [2,3-d] pyrimidin-4-anilines as tunable covalent modifiers of ErbB kinases. Proc Natl Acad Sci U S A. 2008;105:2773-8.
    • (2008) Proc Natl Acad Sci U S A , vol.105 , pp. 2773-2778
    • Wood, E.R.1    Shewchuk, L.M.2    Ellis, B.3    Brignola, P.4    Brashear, R.L.5    Caferro, T.R.6
  • 20
    • 84881020003 scopus 로고    scopus 로고
    • Optimization of substituted 6-salicyl-4-anilinoquinazoline derivatives as dual EGFR/HER2 tyrosine kinase inhibitors
    • Li DD, Qin YJ, Sun J, Li JR, Fang F, Du QR, et al. Optimization of substituted 6-salicyl-4-anilinoquinazoline derivatives as dual EGFR/HER2 tyrosine kinase inhibitors. PLoS One. 2013;8:e69427.
    • (2013) PLoS One , vol.8 , pp. e69427
    • Li, D.D.1    Qin, Y.J.2    Sun, J.3    Li, J.R.4    Fang, F.5    Du, Q.R.6
  • 21
    • 84896328689 scopus 로고    scopus 로고
    • Discovery of new HER2/EGFR dual kinase inhibitors based on the anilinoquinazoline scaffold as potential anti-cancer agents
    • Sadek MM, Serrya RA, Kafafy AH, Ahmed M, Wang F, Abouzid KA. Discovery of new HER2/EGFR dual kinase inhibitors based on the anilinoquinazoline scaffold as potential anti-cancer agents. J Enzyme Inhib Med Chem 2014;29:215-22.
    • (2014) J Enzyme Inhib Med Chem , vol.29 , pp. 215-222
    • Sadek, M.M.1    Serrya, R.A.2    Kafafy, A.H.3    Ahmed, M.4    Wang, F.5    Abouzid, K.A.6
  • 23
    • 79953005609 scopus 로고    scopus 로고
    • PaDEL-descriptor: an open source software to calculate molecular descriptors and fingerprints
    • Yap CW. PaDEL-descriptor: an open source software to calculate molecular descriptors and fingerprints. J Comput Chem. 2011;32:1466-74.
    • (2011) J Comput Chem , vol.32 , pp. 1466-1474
    • Yap, C.W.1
  • 26
    • 0002714543 scopus 로고    scopus 로고
    • Making large-scale support vector machine learning practical
    • Scholkopf B, Burges C, Smola A, editors. Advances in kernel methods: support vector learning. Cambridge, MA: MIT Press
    • Joachims T. Making large-scale support vector machine learning practical. In: Scholkopf B, Burges C, Smola A, editors. Advances in kernel methods: support vector learning. Cambridge, MA: MIT Press; 1999. p. 169-84.
    • (1999) , pp. 169-184
    • Joachims, T.1
  • 27
    • 0035478854 scopus 로고    scopus 로고
    • Random forests
    • Breiman L. Random forests. Mach Learn. 2001;45:5-32.
    • (2001) Mach Learn , vol.45 , pp. 5-32
    • Breiman, L.1
  • 28
    • 84925307368 scopus 로고    scopus 로고
    • The WEKA Data Mining Software: An Update; SIGKDD Explorations.
    • Mark Hall, Eibe Frank, Geoffrey Holmes, Bernhard Pfahringer, Peter Reutemann, Ian H. Witten. The WEKA Data Mining Software: An Update; SIGKDD Explorations. 2009;11(1). http://www.cs.waikato.ac.nz/ml/weka/citing.html.
    • (2009) , vol.11 , Issue.1
    • Mark, H.1    Eibe, F.2    Geoffrey, H.3    Bernhard, P.4    Peter, R.5    Ian, H.W.6
  • 29
    • 84887027875 scopus 로고    scopus 로고
    • DrugMint: a webserver for predicting and designing of drug-like molecules
    • Dhanda SK, Singla D, Mondal AK, Raghava GP. DrugMint: a webserver for predicting and designing of drug-like molecules. Biol Direct. 2013;8:28.
    • (2013) Biol Direct , vol.8 , pp. 28
    • Dhanda, S.K.1    Singla, D.2    Mondal, A.K.3    Raghava, G.P.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.