TY - JOUR AU - Song, J. AU - Jang, S. AU - Lee, J. W. AU - Jung, D. AU - Lee, S. AU - Min, K. H. PY - 2019 DA - 2019// TI - Click chemistry for improvement in selectivity of quinazoline-based kinase inhibitors for mutant epidermal growth factor receptors JO - Bioorg Med Chem Lett VL - 29 UR - https://doi.org/10.1016/j.bmcl.2018.12.020 DO - 10.1016/j.bmcl.2018.12.020 ID - Song2019 ER - TY - JOUR AU - Hanan, E. J. PY - 2016 DA - 2016// TI - 4-Aminoindazolyl-dihydrofuro [3, 4-d] pyrimidines as non-covalent inhibitors of mutant epidermal growth factor receptor tyrosine kinase JO - Bioorg Med Chem Lett VL - 26 UR - https://doi.org/10.1016/j.bmcl.2015.11.078 DO - 10.1016/j.bmcl.2015.11.078 ID - Hanan2016 ER - TY - JOUR AU - Kong, L. -. L. AU - Ma, R. AU - Yao, M. -. Y. AU - Yan, X. -. E. AU - Zhu, S. -. J. AU - Zhao, P. AU - Yun, C. -. H. PY - 2017 DA - 2017// TI - Structural pharmacological studies on EGFR T790M/C797S JO - Biochem Biophys Res Commun VL - 488 UR - https://doi.org/10.1016/j.bbrc.2017.04.138 DO - 10.1016/j.bbrc.2017.04.138 ID - Kong2017 ER - TY - JOUR AU - Cross, D. A. PY - 2014 DA - 2014// TI - AZD9291, an irreversible EGFR TKI, overcomes T790M-mediated resistance to EGFR inhibitors in lung cancer JO - Cancer Disc VL - 4 UR - https://doi.org/10.1158/2159-8290.CD-14-0337 DO - 10.1158/2159-8290.CD-14-0337 ID - Cross2014 ER - TY - JOUR AU - Solca, F. PY - 2012 DA - 2012// TI - Target binding properties and cellular activity of afatinib (BIBW 2992), an irreversible ErbB family blocker JO - J Pharmacol Exp Ther VL - 343 UR - https://doi.org/10.1124/jpet.112.197756 DO - 10.1124/jpet.112.197756 ID - Solca2012 ER - TY - JOUR AU - Tsao, M. -. S. PY - 2005 DA - 2005// TI - Erlotinib in lung cancer—molecular and clinical predictors of outcome JO - N Engl J Med VL - 353 UR - https://doi.org/10.1056/NEJMoa050736 DO - 10.1056/NEJMoa050736 ID - Tsao2005 ER - TY - JOUR AU - Ojha Lokendra, K. AU - Rachana, S. AU - Rani, B. M. PY - 2013 DA - 2013// TI - Modern drug design with advancement in QSAR: a review JO - Int J Res Biosci VL - 2 ID - Ojha Lokendra2013 ER - TY - JOUR AU - Abdulfatai, U. AU - Uba, S. AU - Umar, B. A. AU - Ibrahim, M. T. PY - 2019 DA - 2019// TI - Molecular design and docking analysis of the inhibitory activities of some α_substituted acetamido-N-benzylacetamide as anticonvulsant agents SN JO - Appl Sci VL - 1 ID - Abdulfatai2019 ER - TY - JOUR AU - Kitchen, D. B. AU - Decornez, H. AU - Furr, J. R. AU - Bajorath, J. PY - 2004 DA - 2004// TI - Docking and scoring in virtual screening for drug discovery: methods and applications JO - Nat Rev Drug Discov VL - 3 UR - https://doi.org/10.1038/nrd1549 DO - 10.1038/nrd1549 ID - Kitchen2004 ER - TY - STD TI - Khan MF, Verma G, Akhtar W, Shaquiquzzaman M, Akhter M, Rizvi MA, Alam MM (2016) Pharmacophore modeling, 3D-QSAR, docking study and ADME prediction of acyl 1, 3, 4-thiadiazole amides and sulfonamides as antitubulin agents. Arab J Chem ID - ref10 ER - TY - JOUR AU - Chen, Y. PY - 2017 DA - 2017// TI - Discovery of N-(5-((5-chloro-4-((2-(isopropylsulfonyl) phenyl) amino) pyrimidin-2-yl) amino)-4-methoxy-2-(4-methyl-1, 4-diazepan-1-yl) phenyl) acrylamide (CHMFL-ALK/EGFR-050) as a potent ALK/EGFR dual kinase inhibitor capable of overcoming a variety of ALK/EGFR associated drug resistant mutants in NSCLC JO - Eur J Med Chem VL - 139 UR - https://doi.org/10.1016/j.ejmech.2017.08.035 DO - 10.1016/j.ejmech.2017.08.035 ID - Chen2017 ER - TY - STD TI - Abdullahia, M., Shallangwaa, G. A., Ibrahima, M. T., Bello, A. U., Arthura, D. E., Uzairua, A., Mamzaa, P. (2018) QSAR studies on some C14-urea tetrandrine compounds as potent anti-cancer agents against leukemia cell line (K562) JKS-S ID - ref12 ER - TY - STD TI - Mills, N. (2006). ChemDraw Ultra 10.0 CambridgeSoft, 100 CambridgePark Drive, Cambridge, MA 02140. www. cambridgesoft. com. Commercial Price: 1910fordownload, 2150 for CD-ROM; Academic Price: 710fordownload, 800 for CD-ROM: ACS Publications. ID - ref13 ER - TY - JOUR AU - Ibrahim, M. T. AU - Uzairu, A. AU - Shallangwa, G. A. AU - Uba, S. PY - 2019 DA - 2019// TI - QSAR modelling and docking analysis of some thiazole analogues as⍺-glucosidase inhibitors JO - J Eng Exact Sci VL - 5 UR - https://doi.org/10.18540/jcecvl5iss3pp0257-0270 DO - 10.18540/jcecvl5iss3pp0257-0270 ID - Ibrahim2019 ER - TY - JOUR AU - Kohn, W. AU - Becke, A. D. AU - Parr, R. G. PY - 1996 DA - 1996// TI - Density functional theory of electronic structure JO - J Phys Chem VL - 100 UR - https://doi.org/10.1021/jp960669l DO - 10.1021/jp960669l ID - Kohn1996 ER - TY - JOUR AU - Ibrahim, M. T. AU - Uzairu, A. AU - Shallangwa, G. A. AU - Uba, S. PY - 2020 DA - 2020// TI - Computer-aided molecular modeling studies of some 2, 3-dihydro-[1, 4] dioxino [2, 3-f] quinazoline derivatives as EGFR WT inhibitors JO - Beni-Suef Univ J Basic Appl Sci VL - 9 UR - https://doi.org/10.1186/s43088-020-00047-x DO - 10.1186/s43088-020-00047-x ID - Ibrahim2020 ER - TY - JOUR AU - Yap, C. W. PY - 2011 DA - 2011// TI - PaDEL-descriptor: an open source software to calculate molecular descriptors and fingerprints JO - J Comput Chem VL - 32 UR - https://doi.org/10.1002/jcc.21707 DO - 10.1002/jcc.21707 ID - Yap2011 ER - TY - JOUR AU - Kennard, R. W. AU - Stone, L. A. PY - 1969 DA - 1969// TI - Computer aided design of experiments JO - Technometrics VL - 11 UR - https://doi.org/10.1080/00401706.1969.10490666 DO - 10.1080/00401706.1969.10490666 ID - Kennard1969 ER - TY - JOUR AU - Ibrahim, M. T. AU - Uzairu, A. AU - Uba, S. AU - Shallangwa, G. A. PY - 2020 DA - 2020// TI - Computational modeling of novel quinazoline derivatives as potent epidermal growth factor receptor inhibitors JO - Heliyon VL - 6 UR - https://doi.org/10.1016/j.heliyon.2020.e03289 DO - 10.1016/j.heliyon.2020.e03289 ID - Ibrahim2020 ER - TY - JOUR AU - Adedirin, O. AU - Uzairu, A. AU - Shallangwa, G. A. AU - Abechi, S. E. PY - 2018 DA - 2018// TI - Computational studies on α-aminoacetamide derivatives with anticonvulsant activities JO - Beni-Suef Univ J Basic Appl Sci VL - 7 UR - https://doi.org/10.1016/j.bjbas.2018.08.005 DO - 10.1016/j.bjbas.2018.08.005 ID - Adedirin2018 ER - TY - STD TI - Grisoni F, Ballabio D, Todeschini R, Consonni V (2018) Molecular descriptors for structure–activity applications: a hands-on approach. Comput Toxicol:3–53 Springer ID - ref21 ER - TY - JOUR AU - Mustapha, A. AU - Shallangwa, G. AU - Ibrahim, M. T. AU - Bello, A. U. AU - Ebuka, D. A. AU - Uzairu, A. AU - Mamza, P. PY - 2018 DA - 2018// TI - QSAR studies on some C14-urea tetrandrine compounds as potent anti-cancer against leukemia cell line (K562) JO - J Turkish Chem Soc Section A Chem VL - 5 ID - Mustapha2018 ER - TY - JOUR AU - Veerasamy, R. AU - Rajak, H. AU - Jain, A. AU - Sivadasan, S. AU - Varghese, C. P. AU - Agrawal, R. K. PY - 2011 DA - 2011// TI - Validation of QSAR models-strategies and importance JO - Int J Drug Design Disc VL - 3 ID - Veerasamy2011 ER - TY - STD TI - Tropsha A, Bajorath JR (2015) Computational methods for drug discovery and design. ACS Publications ID - ref24 ER - TY - JOUR AU - Beheshti, A. AU - Pourbasheer, E. AU - Nekoei, M. AU - Vahdani, S. PY - 2016 DA - 2016// TI - QSAR modeling of antimalarial activity of urea derivatives using genetic algorithm–multiple linear regressions JO - J Saudi Chem Soc VL - 20 UR - https://doi.org/10.1016/j.jscs.2012.07.019 DO - 10.1016/j.jscs.2012.07.019 ID - Beheshti2016 ER - TY - JOUR AU - Adedirin, O. AU - Uzairu, A. AU - Shallangwa, G. A. AU - Abechi, S. E. PY - 2018 DA - 2018// TI - QSAR and molecular docking based design of some n-benzylacetamide as γ-aminobutyrate-aminotransferase inhibitors JO - J Eng Exact Sci VL - 4 UR - https://doi.org/10.18540/jcecvl4iss1pp0065-0084 DO - 10.18540/jcecvl4iss1pp0065-0084 ID - Adedirin2018 ER - TY - JOUR AU - Tropsha, A. AU - Gramatica, P. AU - Gombar, V. K. PY - 2003 DA - 2003// TI - The importance of being earnest: validation is the absolute essential for successful application and interpretation of QSPR models JO - Mol Inform VL - 22 ID - Tropsha2003 ER - TY - JOUR AU - Trott, O. AU - Olson, A. J. PY - 2010 DA - 2010// TI - AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading JO - J Comput Chem VL - 31 ID - Trott2010 ER - TY - JOUR AU - Pettersen, E. F. AU - Goddard, T. D. AU - Huang, C. C. AU - Couch, G. S. AU - Greenblatt, D. M. AU - Meng, E. C. AU - Ferrin, T. E. PY - 2004 DA - 2004// TI - UCSF Chimera—a visualization system for exploratory research and analysis JO - J Comput Chem VL - 25 UR - https://doi.org/10.1002/jcc.20084 DO - 10.1002/jcc.20084 ID - Pettersen2004 ER - TY - JOUR AU - Capra, J. A. AU - Laskowski, R. A. AU - Thornton, J. M. AU - Singh, M. AU - Funkhouser, T. A. PY - 2009 DA - 2009// TI - Predicting protein ligand binding sites by combining evolutionary sequence conservation and 3D structure JO - PLoS Comput Biol VL - 5 UR - https://doi.org/10.1371/journal.pcbi.1000585 DO - 10.1371/journal.pcbi.1000585 ID - Capra2009 ER - TY - JOUR AU - Rizvi, S. M. D. AU - Shakil, S. AU - Haneef, M. PY - 2013 DA - 2013// TI - A simple click by click protocol to perform docking: AutoDock 4.2 made easy for non-bioinformaticians JO - EXCLI J VL - 12 ID - Rizvi2013 ER - TY - JOUR AU - Daina, A. AU - Michielin, O. AU - Zoete, V. PY - 2017 DA - 2017// TI - SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules JO - Sci Rep VL - 7 UR - https://doi.org/10.1038/srep42717 DO - 10.1038/srep42717 ID - Daina2017 ER - TY - STD TI - Ismail SY, Uzairu A, Sagagi B, Sabiu M (2018) In silico molecular docking and pharmacokinetic study of selected phytochemicals with estrogen and progesterone receptors as anticancer agent for breast cancer. 5:1337–1350 ID - ref33 ER - TY - STD TI - Todeschini R, Consonni V (2009) Molecular descriptors for chemoinformatics: volume I: alphabetical listing/volume II: appendices, references (Vol. 41). Wiley ID - ref34 ER -