QSPR Models to Predict Thermodynamic Properties of Alkenes Using Genetic Algorithm and Backward- Multiple Linear Regressions Methods
Subject Areas :
Journal of Physical & Theoretical Chemistry
fatemeh Ghaemdoost
1
,
fatemeh shafiei
2
1 - Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran
2 - Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran
Received: 2020-07-15
Accepted : 2021-04-06
Published : 2021-11-01
Keywords:
References:
Pourbasheer, R. Aalizadeh, M. R. Ganjali and P. Norouzi, Med. Chem. Res. 23 (2014) 57.
Ahmadinejad, F. Shafiei, and T. Momeni Isfahani, Comb. Chem. High Throughput Screen. 21 (2018) 1.
Das, K. C.; Zhou, B.; Trinajstić, N. Bounds on Harary index. J. Math. Chem. 49 (2009) 1369.
Ahmadi and E. Habibpour, Anti-Cancer Agents Med. Chem. 17 (2017) 552.
D. Bolboaca, L. Jantschi and M. V. Diudea, Curr. Comput- Aided. Drug. Des. 9 (2013) 195.
Cai-hua, L. Liang-chao and F. Zhi-yun, Wuhan Univ. J. Nat. Sci. 5 (2000) 464.
Shamsipur, R. Ghavamib, B. Hemmateenejadc and H. Sharghib, QSAR. Comb. Sci. 23 (2004) 734.
Selcuk and T. Lemi, Chem. J. 1 (2015) 103.
Ghaemdoost and F. Shafiei, Curr. Comput- Aided. Drug. Des. 16 (2020) 1.
Liu, R. Zhang, M. Liu and Z. Hu, J. Chem. Inf. Comput. Sci. 37 (1997) 1146.
Xu, X. Yu and S. Zhang, J. Braz. Chem. Soc. 24 (2013) 1781.
P. Sahu and S. L. Lee, Chem. Phy. Lett. 396 (2004) 465.
D. Nelson and P. G. Seybold, J. Mol. Graph. Model. 20 (2001) 36.
Zuas and D. Styarini, Reaktor. 12 (2009) 260.
Shamsipur, B. Hemmateenejad, R. Ghavami and H. Sharghi, Pol. J. Chem. 81 (2007) 269.
S. Binkley, J. A. Pople and W. J. Hehre, J. Am. Chem. Soc. 102 (1980) 939.
J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb and J. A. Pople, J. A. Gaussian; Inc, Wallingford CT, 2009.
Todeschini and V. Consonni, Handbook of Molecular Descriptors; Wiley-VCH: Weinheim, 2000.
Todeschini and V. Consonni, Molecular descriptors for chemoinformatics Alphabetical listing (2nd ed., Vol. 1); Weinheim: Wiley-VCH, 2009.
V. Diudea, QSPR/QSAR studies for molecular descriptors; Ed Nova Science Hunting don: New York, 2000.
Chatterjee and J. Simonoff, Handbook of Regression Analysis; John Wiley & Sons: New York, 2013.
L. Podlgar and D. M. Ferguson, Drug Des. Discov. 17 (2000) 4.
Hadizadeh, S. Vahdani and M. Jafarpour, Iran J. Basic. Med. Sci. 16 (2013) 910.
A. Craney and J. G. Surles, Qual. Eng. 14 (2002) 391.
G. Kleinbaum, Applied regression analysis and other multivariable methods; Australia, Belmont, CA: Brooks/Cole, 2008.
Fisher, Ronald. Statistical Methods for Research Workers; Oliver and Boyd: Edinburgh, UK, 1925.
Gramatica, QSAR. Comb. Sci. 26 (2007) 694.
D.III. Cramer, J. D. Bunce and D. E. Patterson, Quant. Struct. Act. Relat.7 (1988) 18.
Velilla, Am. Stat. 74 (2018) 114.
Consonni, D. Ballabio and R. Todeschini, J. Chemom. 24 (2010) 194.
Consonni, D. Ballabio and R. Todeschini, J. Chem. Inf. Model. 49 (2009) 1669.
Pratim Roy, S. Paul, I. Mitra and K. Roy, Molecules. 14 (2009) 1660.
Estrada, J. Chem. inf. Comput. Sci. 38 (1998( 23.
Balaban, Chem. Phys. Lett. 89 (1982) 399.
Devillers, A. T. Balaban, Topological indices and related descriptors in QSAR and QSPR; Amsterdam, Gordon & Breach: The Netherlands.1999.
B. Kier, L. H. Hall, Molecular Connectivity in Structure-Activity Analysis; RSP-Wiley: Chichetser (UK), 1986.
S. Ramane, A. S. Yalnaik, J. Appl. Math. Comput. 55 (2017) 609.
Randić, J. Am. Chem. Soc.97 (1975) 6609.
Hosoya, Bull. Chem. Soc. Jpn. 44 (1971) 2332.
R. Todeschini, R. Cazar, E. Collina, Chemom. Intell. Lab. Syst. 15 (1992) 51.