Pure and Applied Chemistry

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• Mallakpour Shadpour, Hatami Mehdi, Khooshechin Sajad, Golmohammadi Hassan: Evaluations of thermal decomposition properties for optically active polymers based on support vector machine. J Therm Anal Calorim 2014. <http://dx.doi.org/10.1007/s10973-013-3587-0>
• Jain Pancholi Nilanjana, Gupta Swagata, Sapre Neelima, Sapre Nitin S.: Design of novel leads: ligand based computational modeling studies on non-nucleoside reverse transcriptase inhibitors (NNRTIs) of HIV-1. Mol. BioSyst. 2014, 10, 313. <http://dx.doi.org/10.1039/c3mb70218a>
• Schwerdtfeger Peter, Wirz Lukas, Avery James: Program Fullerene: A software package for constructing and analyzing structures of regular fullerenes. J. Comput. Chem. 2013, 34, 1508. <http://dx.doi.org/10.1002/jcc.23278>
• Randić Milan, Novič Marjana, Plavšić Dejan: Common vertex matrix: A novel characterization of molecular graphs by counting. J. Comput. Chem. 2013, 34, 1409. <http://dx.doi.org/10.1002/jcc.23300>
• Qin Li-Tang, Liu Shu-Shen, Chen Fu, Wu Qing-Sheng: Development of validated quantitative structure-retention relationship models for retention indices of plant essential oils. J. Sep. Science 2013, 36, 1553. <http://dx.doi.org/10.1002/jssc.201300069>
• GUPTA MONIKA, MADAN A K: Diverse models for the prediction of CDK4 inhibitory activity of substituted 4-aminomethylene isoquinoline-1, 3-diones. J Chem Sci 2013, 125, 483. <http://dx.doi.org/10.1007/s12039-013-0410-1>
• Gupta Monika, Madan Anil Kumar: Diverse Models for the Prediction of HIV Integrase Inhibitory Activity of Substituted Quinolone Carboxylic Acids. Arch. Pharm. Pharm. Med. Chem. 2012, 345, 989. <http://dx.doi.org/10.1002/ardp.201100316>
• Kurdian Ali Reza, Daraei Hiua, Irandoust Mohsen, Ghasemi Jahan B.: QSPR probing of Na+ complexation with 15-crown-5 ethers derivatives using artificial neural network and multiple linear regression. J Incl Phenom Macrocyc Chem 2012, 72, 423. <http://dx.doi.org/10.1007/s10847-011-0006-7>
• Karlgren Maria, Ahlin Gustav, Bergström Christel A. S., Svensson Richard, Palm Johan, Artursson Per: In Vitro and In Silico Strategies to Identify OATP1B1 Inhibitors and Predict Clinical Drug–Drug Interactions. PHARMA RES 2012, 29, 411. <http://dx.doi.org/10.1007/s11095-011-0564-9>
• Toubaei Abouzar, Golmohammadi Hassan, Dashtbozorgi Zahra, Acree William E.: QSPR studies for predicting gas to acetone and gas to acetonitrile solvation enthalpies using support vector machine. Journal of Molecular Liquids 2012, 175, 24. <http://dx.doi.org/10.1016/j.molliq.2012.08.006>
• Kumar Vipin, Bansal Himangini: QSAR studies on estimation of monoamine oxidase-A inhibitory activity using topological descriptors. Med Chem Res 2011, 20, 168. <http://dx.doi.org/10.1007/s00044-010-9302-9>
• Petrova Tetyana, Rasulev Bakhtiyor F., Toropov Andrey A., Leszczynska Danuta, Leszczynski Jerzy: Improved model for fullerene C60 solubility in organic solvents based on quantum-chemical and topological descriptors. J  Nanopart Res 2011, 13, 3235. <http://dx.doi.org/10.1007/s11051-011-0238-x>
• Shu-Shen Liu, Chen-Zhong Cao, Zhi-Liang Li: Investigation of carbon-13 nuclear magnetic resonance spectra-structure correlation based on novel atomic distance-edge (ADE) vector. Chin J Chem 2010, 16, 126. <http://dx.doi.org/10.1002/cjoc.19980160205>
• Shu-She Liu, Zhi-Ning Xia, Shao-Xi Cai, Yan Liu, Zhi-Liang Li: An atomic electronegative distance vector and carbon-13 nuclear magnetic resonance chemical shifts of alcohols and alkanes. Chin J Chem 2010, 18, 165. <http://dx.doi.org/10.1002/cjoc.20000180207>
• Dutt Rohit, Madan A. K.: Improved superaugmented eccentric connectivity indices for QSAR/QSPR part I: development and evaluation. Med Chem Res 2010, 19, 431. <http://dx.doi.org/10.1007/s00044-009-9200-1>
• Gálvez Jorge, Gálvez-Llompart María, García-Domenech Ramón: Application of molecular topology for the prediction of the reaction times and yields under solvent-free conditions. Green Chem 2010, 12, 1056. <http://dx.doi.org/10.1039/b926047a>
• Smolenskii E. A., Shuvalova E. V., Maslova L. K., Chuvaeva I. V., Molchanova M. S.: Reduced matrix of topological distances with a minimum number of independent parameters: distance vectors and molecular codes. J Math Chem 2009, 45, 1004. <http://dx.doi.org/10.1007/s10910-008-9393-4>
• Halder Amit Kumar, Adhikari Nilanjan, Jha Tarun: Comparative QSAR modelling of 2-phenylindole-3-carbaldehyde derivatives as potential antimitotic agents. Biorg Med Chem Lett 2009, 19, 1737. <http://dx.doi.org/10.1016/j.bmcl.2009.01.081>
• Skvortsova M.I., Palyulin V.A., Zefirov N.S.: Design of topological indices: computer-oriented approach. SAR & QSAR in Env Res 2009, 20, 357. <http://dx.doi.org/10.1080/10629360902949161>
• Ghavami Raouf, Najafi Amir, Hemmateenejad Bahram: QSPR studies on normal boiling points and molar refractivities of organic compounds by correlation-ranking-based PCR and PC–ANN analyses of new topological indices. Can J Chem 2009, 87, 1593. <http://dx.doi.org/10.1139/V09-109>
• NIE CHANGMING, WU YAXIN, WU RONGYAN, JIANG SAIHONG, ZHOU CONGYI: APPLICATIONS OF A NEW TOPOLOGICAL INDEX EDm IN SOME ALIPHATIC HYDROCARBONS. J. Theor. Comput. Chem. 2009, 08, 19. <http://dx.doi.org/10.1142/S0219633609004447>
• Code James E., Holder Andrew J., Eick J. David: Direct and Indirect Quantum Mechanical QSPR Hildebrand Solubility Parameter Models. QSAR Comb Sci 2008, 27, 841. <http://dx.doi.org/10.1002/qsar.200710158>
• Feng Qunqiang, Mahmoud Hosam M., Panholzer Alois: Limit laws for the Randić index of random binary tree models. Ann Inst Statist Math 2008, 60, 319. <http://dx.doi.org/10.1007/s10463-006-0107-z>
• Vukičević Damir, Beteringhe Adrian, Constantinescu Titus, Pompe Matevž, Balaban Alexandru T.: Statistical investigation of new topological indices based on the molecular path code. chem phys letts 2008, 464, 155. <http://dx.doi.org/10.1016/j.cplett.2008.09.009>
• Gao Jiangang, Xu Jie, Chen Biao, Zhang Qijin: A quantitative structure-property relationship study for refractive indices of conjugated polymers. J Mol Model 2007, 13, 573. <http://dx.doi.org/10.1007/s00894-007-0180-0>
• Thakral Seema, Madan A. K.: Topological models for prediction of adductability of substituted cyclic organic compounds in urea. J Incl Phenom Macrocycl Chem 2007, 58, 321. <http://dx.doi.org/10.1007/s10847-006-9160-8>
• Zhao Ming, Li Zheng, Wu Yihui, Tang Yu-Rong, Wang Chao, Zhang Ziding, Peng Shiqi: Studies on logP, retention time and QSAR of 2-substituted phenylnitronyl nitroxides as free radical scavengers. Eur J Med Chem 2007, 42, 955. <http://dx.doi.org/10.1016/j.ejmech.2006.12.027>
• Ratkiewicz Artur, Truong Thanh N.: Automated mechanism generation: From symbolic calculation to complex chemistry. Int J Quantum Chem 2006, 106, 244. <http://dx.doi.org/10.1002/qua.20748>
• Bagchi Manish C., Mills Denise, Basak Subhash C.: Quantitative structure-activity relationship (QSAR) studies of quinolone antibacterials against M. fortuitum and M. smegmatis using theoretical molecular descriptors. J Mol Model 2006, 13, 111. <http://dx.doi.org/10.1007/s00894-006-0133-z>
• Gupta Meenal, Madan Anil Kumar: Topochemical models for the prediction of voltage-gated sodium channel binding activity of hydantoins and related non-hydantoins. J Mol Model 2006, 13, 137. <http://dx.doi.org/10.1007/s00894-006-0134-y>
• Zhou L.P., Sun L.L., Yu Y., Lu W., Li Z.L.: Prediction of carbon-13 NMR chemical shift of alkanes with rooted path vector. Mol Graph Model 2006, 25, 333. <http://dx.doi.org/10.1016/j.jmgm.2006.01.008>
• Nakajima Nobumasa, Lay Cecile, Du Hongbin, Ring Zbigniew: Prediction of Gas Chromatographic Retention Times of Carbazoles in Light Cycle Oil. Ener Fuels 2006, 20, 1111. <http://dx.doi.org/10.1021/ef050289b>
• Balaban A. T., Mills D., Kodali V., Basak S. C.: Complexity of chemical graphs in terms of size, branching, and cyclicity. SAR & QSAR in Env Res 2006, 17, 429. <http://dx.doi.org/10.1080/10629360600884421>
• Gute B. D., Basak S. C.: Optimal neighbor selection in molecular similarity: comparison of arbitrary versus tailored prediction spaces†. SAR & QSAR in Env Res 2006, 17, 37. <http://dx.doi.org/10.1080/10659360600560933>
• Bhat Krishna L., Hayik Seth, Sztandera Les, Bock Charles W.: Mutagenicity of Aromatic and Heteroaromatic Amines and Related Compounds: A QSAR Investigation. QSAR Comb Sci 2005, 24, 831. <http://dx.doi.org/10.1002/qsar.200430921>
• Xu Jie, Chen Biao: Prediction of glass transition temperatures of OLED materials using topological indices. J Mol Model 2005, 12, 24. <http://dx.doi.org/10.1007/s00894-005-0282-5>
• Balaban Alexandru T.: Can topological indices transmit information on properties but not on structures?. J Comput Aided Mol Design 2005, 19, 651. <http://dx.doi.org/10.1007/s10822-005-9010-6>
• Ivanova A. A., Ivanov A. A., Oliferenko A. A., Palyulin V. A., Zefirov N. S.: Highly diverse, massive organic data as explored by a composite QSPR strategy: An advanced study of boiling point. SAR & QSAR in Env Res 2005, 16, 231. <http://dx.doi.org/10.1080/10659360500037115>
• KUMAR VIPIN, MADAN A. K.: TOPOLOGICAL MODEL FOR THE PREDICTION OF ALPHA-1 ADRENOCEPTOR ANTAGONISTIC ACTIVITY OF ARYLPIPERAZINES. J. Theor. Comput. Chem. 2004, 03, 245. <http://dx.doi.org/10.1142/S0219633604001021>
• Schultz T.Wayne, Cronin Mark T.D., Walker John D., Aptula Aynur O., Fang Hong, Tong Weida, Welsh William J., Sheehan Daniel M., Basak Subhash C, Gute Brian D, Mills Denise, Hawkins Douglas M: Quantitative structure���activity relationships (QSARs) in toxicology: a historical perspective. Journal of Molecular Structure: THEOCHEM 2003, 622, 1. <http://dx.doi.org/10.1016/S0166-1280(02)00624-3>
• Mut-Ronda S., Salabert-Salvador M.T., Duart M.J., Antón-Fos G.M.: Search compounds with antimicrobial activity by applying molecular topology to selected quinolones. Biorg Med Chem Lett 2003, 13, 2699. <http://dx.doi.org/10.1016/S0960-894X(03)00544-4>
• Basak Subhash C., Mills Denise, Hawkins Douglas M., El-Masri Hisham A.: Prediction of Human Blood: Air Partition Coefficient: A Comparison of Structure-Based and Property-Based Methods. Risk anal 2003, 23, 1173. <http://dx.doi.org/10.1111/j.0272-4332.2003.00390.x>
• Beteringhe Adrian, Baciu Ion, Caproiu Miron T., Constantinescu Titus, Balaban Alexandru T.: <i>O</i> -methyloximes of testosterone and of 17α-methyltestosterone: TLC and QSPR study of <i>R</i> _F values. J Planar Chromatogr 2003, 16, 268. <http://dx.doi.org/10.1556/JPC.16.2003.4.3>
• Basak S.C., Mills D., Hawkins D.M., El-Masri H.A.: Prediction of tissue-air partition coefficients: A comparison of structure-based and property-based methods. SAR & QSAR in Env Res 2002, 13, 649. <http://dx.doi.org/10.1080/1062936021000043409>
• Basak S.C., Gute B.D., Mills D.: Quantitative molecular similarity analysis (QMSA) methods for property estimation: A comparison of property-based, arbitrary, and tailored similarity spaces. SAR & QSAR in Env Res 2002, 13, 727. <http://dx.doi.org/10.1080/1062936021000043463>
• Liu Shushen, Liu Hailing, Yu Banmei, Cao Chenzhong, Li Shengshi Zhiliang: Investigation on quantitative relationship between chemical shift of carbon-13 nuclear magnetic resonance spectra and molecular topological structure based on a novel atomic distance-edge vector (ADEV). J Chemometrics 2001, 15, 427. <http://dx.doi.org/10.1002/cem.632>
• Bhat Krishna L., Garg Ashish, Trachtman Mendel, Bock Charles W.: Metabolites of monomethoxy-4-aminoazobenzene dyes: a computational study. J Dye Pig 2001, 50, 133. <http://dx.doi.org/10.1016/S0143-7208(01)00032-8>
• Freeman F., Gomarooni F., Hehre W.J., Roy J, Ghosh Sanjib, Bhattacharyya S.P, Balaban T.-S., Balaban A.T., Bonchev D.: A computational study of conformers and rotamers of 3-substituted equatorial tetrahydro-2H-thiopyran-1-oxides (tetrahydrothiopyran-1-oxides, thiacyclohexane-1-oxides, thiane-1-oxides). Journal of Molecular Structure: THEOCHEM 2001, 535, 287. <http://dx.doi.org/10.1016/S0166-1280(00)00578-9>
• Novič Marjana, Vračko Marjan: Comparison of spectrum-like representation of 3D chemical structure with other representations when used for modelling biological activity. CHEM INTELL 2001, 59, 33. <http://dx.doi.org/10.1016/S0169-7439(01)00142-3>
• Hall Lowell H., Kier Lemont B.: Issues in representation of molecular structure. Mol Graph Model 2001, 20, 4. <http://dx.doi.org/10.1016/S1093-3263(01)00097-3>
• Randić Milan: The connectivity index 25 years after. Mol Graph Model 2001, 20, 19. <http://dx.doi.org/10.1016/S1093-3263(01)00098-5>
• Gute Brian D, Basak Subhash C: Molecular similarity-based estimation of properties: a comparison of three structure spaces. Mol Graph Model 2001, 20, 95. <http://dx.doi.org/10.1016/S1093-3263(01)00104-8>
• Gute B. D., Grunwald G. D., Mills D., Basak S. C.: Molecular Similarity Based Estimation of Properties: A Comparison of Structure Spaces and Property Spaces. SAR & QSAR in Env Res 2001, 11, 363. <http://dx.doi.org/10.1080/10629360108035359>
• Ivanciuc O., Ivanciuc T., Klein D. J.: Quantitative Structure-Property Relationships Generated with Optimizable Even/Odd Wiener Polynomial Descriptors. SAR and QSAR in Environ Res 2001, 12, 1. <http://dx.doi.org/10.1080/10629360108035368>
• Trinajstič N., Nikolič S., Basak S. C., Lukovits I.: Distance Indices and Their Hyper-Counterparts: Intercorrelation and Use in the Structure-Property Modeling. SAR and QSAR in Environ Res 2001, 12, 31. <http://dx.doi.org/10.1080/10629360108035370>
• Basak S. C., Mills D.: Prediction of Mutagenicity Utilizing A Hierarchical Qsar Approach. SAR and QSAR in Environ Res 2001, 12, 481. <http://dx.doi.org/10.1080/10629360108039830>
• Gupta Sunil, Singh Manjeet, Madan Anil K: Connective eccentricity index: a novel topological descriptor for predicting biological activity. Mol Graph Model 2000, 18, 18. <http://dx.doi.org/10.1016/S1093-3263(00)00027-9>
• Ivanciuc Ovidiu: The neural network MolNet prediction of alkane enthalpies. Analytica Chimica Acta 1999, 384, 271. <http://dx.doi.org/10.1016/S0003-2670(98)00777-6>
• Gute B. D., Grunwald G. D., Basak S. C.: Prediction of the Deral Penetration of Polycyclic Aromatic Hydrocarbons (PAHs): A hierarchical Qsar Approach. SAR & QSAR in Env Res 1999, 10, 1. <http://dx.doi.org/10.1080/10629369908039162>
• Basak Subhash C., Grunwald Gregory D., Host George E., Niemi Gerald J., Bradbury Steven P.: A comparative study of molecular similarity, statistical, and neural methods for predicting toxic modes of action. Environ Toxicol Chem 1998, 17, 1056. <http://dx.doi.org/10.1002/etc.5620170611>
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• Balaban A. T.: Topological and Stereochemical Molecular Descriptors for Databases Useful in QSAR, Similarity/Dissimilarity and Drug Design. SAR and QSAR in Environ Res 1998, 8, 1. <http://dx.doi.org/10.1080/10629369808033259>
• Vedrina Mijo, Markovi�� Stribor, Medi��-��ari�� Marica, Trinajsti�� Nenad: TAM: a program for the calculation of topological indices in QSPR and QSAR studies. Computers & Chemistry 1997, 21, 355. <http://dx.doi.org/10.1016/S0097-8485(97)00043-0>
• Basak S. C., Gute B. D.: Characterization of Molecular Structures Using Topological Indices. SAR & QSAR in Env Res 1997, 7, 1. <http://dx.doi.org/10.1080/10629369708039122>
• Bonchev D.: Novel Indices for the Topological Complexity of Molecules. SAR & QSAR in Env Res 1997, 7, 23. <http://dx.doi.org/10.1080/10629369708039123>
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• Gute B. D., Basak S. C.: Predicting Acute Toxicity (LC₅₀) of Benzene Derivatives Using Theoretical Molecular Descriptors: A Hierarchical QSAR Approach. SAR & QSAR in Env Res 1997, 7, 117. <http://dx.doi.org/10.1080/10629369708039127>
• Patra Swarna M., Mishra Rama K.: Ordering the Isomeric Molecules through the Graph Spectrum: Generation of Two Topological Indices Depicting the Branch and Linear Characters (A Computational Method). Bull Chem Soc Jpn 1997, 70, 997. <http://dx.doi.org/10.1246/bcsj.70.997>
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