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Said Bitam, Mabrouk Hamadache & Salah Hanini. (2023) 2D-QSAR, docking, molecular dynamics, studies of PF-07321332 analogues to identify alternative inhibitors against 3CLpro enzyme in SARS-CoV disease. Journal of Biomolecular Structure and Dynamics 41:14, pages 6991-7000.
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Ingrid V. Pereira, Joyce K. Daré, Elaine F. F. da Cunha & Matheus P. Freitas. (2023) MIA-QSAR study of the structural merging of (thio)benzamide herbicides with photosynthetic system II inhibitory activities. Journal of Biomolecular Structure and Dynamics 41:9, pages 3772-3778.
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L.R. Capucho, E.F.F. da Cunha & M.P. Freitas. (2023) Study of two combined series of triketones with HPPD inhibitory activity by molecular modelling. SAR and QSAR in Environmental Research 34:3, pages 231-246.
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Z.J. Xiao, J.W. Chen, Y. Wang & Z.Y. Wang. (2023) In silico package models for deriving values of solute parameters in linear solvation energy relationships. SAR and QSAR in Environmental Research 34:1, pages 21-37.
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João Paulo Menezes Spadeto, Matheus P. Freitas & Rodrigo A. Cormanich. (2022) Fluorinated dihydropyridines as candidates to block L-type voltage-dependent calcium channels. Journal of Biomolecular Structure and Dynamics 40:24, pages 13456-13471.
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Nataraj Balakrishnan, Gurunathan Baskar, Sathyanarayan Balaji, Malathi Kullappan & Surapaneni Krishna Mohan. (2022) Machine learning modeling to identify affinity improved biobetter anticancer drug trastuzumab and the insight of molecular recognition of trastuzumab towards its antigen HER2. Journal of Biomolecular Structure and Dynamics 40:22, pages 11638-11652.
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Sharieh Hosseini, Sepideh Ketabi & Golnar Hasheminasab. (2022) QSAR study of antituberculosis activity of oxadiazole derivatives using DFT calculations. Journal of Receptors and Signal Transduction 42:5, pages 503-511.
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Lyna Benhamidat, Mohammed El Amine Dib, Okkacha Bensaid, Amina Tabet Zatla, Assia Keniche, Ibtisem El Ouar, Djabou Nassim & Alain Muselli. (2022) Chemical Composition and Antioxidant, Anti-Inflammatory and Anticholinesterase Properties of the Aerial and Root Parts of Centaurea acaulis Essential Oils: Study of the Combinatorial Activities of Aplotaxene with Reference Standards. Journal of Essential Oil Bearing Plants 25:1, pages 126-146.
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I.V. Pereira & M.P. de Freitas. (2021) Double focus in the modelling of anti-influenza properties of 2-iminobenzimidazolines: pharmacology and toxicology. SAR and QSAR in Environmental Research 32:8, pages 643-654.
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O.V. Tinkov, V.Y. Grigorev & L.D. Grigoreva. (2021) QSAR analysis of the acute toxicity of avermectins towards Tetrahymena pyriformis. SAR and QSAR in Environmental Research 32:7, pages 541-571.
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Jules Muhire, Sha Sha Li, Bo Yin, Jia Ying Mi & Hong Lin Zhai. (2021) A simple approach to the prediction of soil sorption of organophosphorus pesticides. Journal of Environmental Science and Health, Part B 56:6, pages 606-612.
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Joyce K. Daré, Daniela R. Silva, Teodorico C. Ramalho & Matheus P. Freitas. (2020) Conformational fingerprints in the modelling performance of MIA-QSAR: a case for SARS-CoV protease inhibitors. Molecular Simulation 46:14, pages 1055-1061.
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P. Kumar & A. Kumar. (2020) In silico enhancement of azo dye adsorption affinity for cellulose fibre through mechanistic interpretation under guidance of QSPR models using Monte Carlo method with index of ideality correlation. SAR and QSAR in Environmental Research 31:9, pages 697-715.
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O.V. Tinkov, V.Y. Grigorev, A.N. Razdolsky, L.D. Grigoryeva & J.C. Dearden. (2020) Effect of the structural factors of organic compounds on the acute toxicity toward Daphnia magna. SAR and QSAR in Environmental Research 31:8, pages 615-641.
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Kiran Bagri, Ashwani Kumar, Manisha Nimbhal & Parvin Kumar. (2020) Index of ideality of correlation and correlation contradiction index: a confluent perusal on acetylcholinesterase inhibitors. Molecular Simulation 46:10, pages 777-786.
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Saeed Yousefinejad, Fatemeh Honarasa, Mohammad Fararouei & Ali A. Moosavi-Movahedi. (2019) Structure-electrochemistry relationship for monovalent alkaline metals in non-aqueous solutions. Physics and Chemistry of Liquids 57:5, pages 600-620.
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Sk Abdul Amin, Nilanjan Adhikari, Sandip Kumar Baidya, Shovanlal Gayen & Tarun Jha. (2019) Structural refinement and prediction of potential CCR2 antagonists through validated multi-QSAR modeling studies. Journal of Biomolecular Structure and Dynamics 37:1, pages 75-94.
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S. Ahmadi & A. Akbari. (2018) Prediction of the adsorption coefficients of some aromatic compounds on multi-wall carbon nanotubes by the Monte Carlo method. SAR and QSAR in Environmental Research 29:11, pages 895-909.
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S. Bitam, M. Hamadache & S. Hanini. (2018) Prediction of therapeutic potency of tacrine derivatives as BuChE inhibitors from quantitative structure–activity relationship modelling. SAR and QSAR in Environmental Research 29:3, pages 213-230.
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S. Gupta & S. Mallick. (2018) Modelling the water–plant cuticular polymer matrix membrane partitioning of diverse chemicals in multiple plant species using the support vector machine-based QSAR approach. SAR and QSAR in Environmental Research 29:3, pages 171-186.
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Cleber N. Borges, Stephen J. Barigye & Matheus P. Freitas. (2017) Towards molecular design using 2D-molecular contour maps obtained from PLS regression coefficients. Molecular Physics 115:23, pages 3044-3050.
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Daniel Gedder Silva, Josmar Rodrigues Rocha, Geraldo Rodrigues Sartori & Carlos Alberto Montanari. (2017) Highly predictive hologram QSAR models of nitrile-containing cruzain inhibitors. Journal of Biomolecular Structure and Dynamics 35:15, pages 3232-3249.
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Nikita Basant & Shikha Gupta. (2017) Multi-target QSTR modeling for simultaneous prediction of multiple toxicity endpoints of nano-metal oxides. Nanotoxicology 11:3, pages 339-350.
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Nikita Basant & Shikha Gupta. (2017) Modeling uptake of nanoparticles in multiple human cells using structure–activity relationships and intercellular uptake correlations. Nanotoxicology 11:1, pages 20-30.
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S. Gupta, N. Basant, D. Mohan & K. P. Singh. (2016) Room-temperature and temperature-dependent QSRR modelling for predicting the nitrate radical reaction rate constants of organic chemicals using ensemble learning methods. SAR and QSAR in Environmental Research 27:7, pages 539-558.
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N. Basant, S. Gupta & K. P. Singh. (2016) Predicting binding affinities of diverse pharmaceutical chemicals to human serum plasma proteins using QSPR modelling approaches. SAR and QSAR in Environmental Research 27:1, pages 67-85.
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Supratik Kar & Kunal Roy. (2015) Predictive toxicity modelling of benzodiazepine drugs using multiple in silico approaches: descriptor-based QSTR, group-based QSTR and 3D-toxicophore mapping. Molecular Simulation 41:4, pages 345-355.
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Estella G. da Mota, Daniel G. Silva, Maria C. Guimarães, Elaine F.F. da Cunha & Matheus P. Freitas. (2014) Computer-assisted design of novel 1,4-dihydropyridine calcium channel blockers. Molecular Simulation 40:12, pages 959-965.
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Ashis Nandy, Supratik Kar & Kunal Roy. (2014) Development of classification- and regression-based QSAR models and in silico screening of skin sensitisation potential of diverse organic chemicals. Molecular Simulation 40:4, pages 261-274.
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A. Khajeh & H. Modarress. (2014) Linear and nonlinear quantitative structure-property relationship modelling of skin permeability. SAR and QSAR in Environmental Research 25:1, pages 35-50.
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A. Nandy, S. Kar & K. Roy. (2013) Development and validation of regression-based QSAR models for quantification of contributions of molecular fragments to skin sensitization potency of diverse organic chemicals. SAR and QSAR in Environmental Research 24:12, pages 1009-1023.
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Supratik Kar & Kunal Roy. (2012) QSAR of phytochemicals for the design of better drugs. Expert Opinion on Drug Discovery 7:10, pages 877-902.
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B. K. Sharma, P. Singh, P. Pilania, M. Shekhawat & Y.S. Prabhakar. (2012) QSAR of 2-(4-methylsulphonylphenyl)pyrimidine derivatives as cyclooxygenase-2 inhibitors: simple structural fragments as potential modulators of activity. Journal of Enzyme Inhibition and Medicinal Chemistry 27:2, pages 249-260.
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Mehdi Jalali-Heravi & Heshmatollah Ebrahimi-Najafabadi. (2011) The use of ladder particle swarm optimisation for quantitative structure–activity relationship analysis of human immunodeficiency virus-1 integrase inhibitors. Molecular Simulation 37:15, pages 1221-1233.
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Kumar Ojha & Kunal Roy. (2011) Exploring molecular docking and QSAR studies of plasmepsin-II inhibitor di-tertiary amines as potential antimalarial compounds. Molecular Simulation 37:9, pages 779-803.
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Indrani Mitra, Achintya Saha & Kunal Roy. (2011) QSPR of antioxidant phenolic compounds using quantum chemical descriptors. Molecular Simulation 37:5, pages 394-413.
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Luiz R. Capucho, Ingrid V. Pereira, Adriana C. de Faria, Joyce K. Daré, Elaine F. F. da Cunha & Matheus P. Freitas. (2023) Multivariate image analysis applied to quantitative structure–activity relationships and docking studies of recent hydroxyphenylpyruvate deoxygenase inhibitors. Journal of the Science of Food and Agriculture 103:11, pages 5231-5241.
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Joyce K. Daré, Teodorico C. Ramalho & Matheus P. Freitas. (2018)
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Panchaksaram Muthukumaran & Muniyan Rajiniraja. (2019) Aug-MIA-QSAR based strategy in bioactivity prediction of a series of flavonoid derivatives as HIV-1 inhibitors. Journal of Theoretical Biology 469, pages 18-24.
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Shahin Ahmadi, Fariba Mardinia, Neda Azimi, Mahnaz Qomi & Ebrahim Balali. (2019) Prediction of chalcone derivative cytotoxicity activity against MCF-7 human breast cancer cell by Monte Carlo method. Journal of Molecular Structure 1181, pages 305-311.
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Saeed Yousefinejad & Fatemeh Honarasa. (2019) Solvent property-ion conductivity relationship for lithium, sodium and potassium ions in non-aqueous solvents using QSER. Journal of Molecular Liquids 277, pages 705-713.
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L. D. Grigoreva, V. Y. Grigorev & A. V. Yarkov. (2019) Outlier Detection in QSAR Modeling of the Biological Activity of Chemicals by Analyzing the Structure–Activity–Similarity Maps. Moscow University Chemistry Bulletin 74:1, pages 1-9.
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V.Y. Grigorev, K.A. Shcherbakov, D.E. Polianczyk, А.N. Razdolsky, A.V. Veselovsky, V.V. Grigoriev, A.V. Yarkov & О.А. Raevsky. (2019) Investigation of NMDA Receptor Channel Blockers in a Series of Methylene Blue Conjugates Using QSAR and Molecular Modeling. Biomedical Chemistry: Research and Methods 2:2, pages e00091.
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Panchaksaram Muthukumaran & Muniyan Rajiniraja. (2018) MIA-QSAR based model for bioactivity prediction of flavonoid derivatives as acetylcholinesterase inhibitors. Journal of Theoretical Biology 459, pages 103-110.
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Kazi Amirul Hossain & Kunal Roy. (2018) Chemometric modeling of aquatic toxicity of contaminants of emerging concern (CECs) in Dugesia japonica and its interspecies correlation with daphnia and fish: QSTR and QSTTR approaches. Ecotoxicology and Environmental Safety 166, pages 92-101.
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Aijaz A. Bhutto, Şaban Kalay, S.T.H. Sherazi & Mustafa Culha. (2018) Quantitative structure–activity relationship between antioxidant capacity of phenolic compounds and the plasmonic properties of silver nanoparticles. Talanta 189, pages 174-181.
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Min Li Xu, Xue Wang, Bao Qiong Li, Hong Lin Zhai & Shao Hua Lu. (2018) Application of image moments in MIA-QSAR. Journal of Chemometrics 32:11, pages e2958.
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Salim Saber, Hikmat Mohamad & Madzlan Aziz. (2018) Development a QSAR Model of 1,3,4-Triazole Derivatives for Antioxidant Activity Prediction. Development a QSAR Model of 1,3,4-Triazole Derivatives for Antioxidant Activity Prediction.
Shikha Gupta & Nikita Basant. (2018) Predictive modeling: Solubility of C60 and C70 fullerenes in diverse solvents. Chemosphere 201, pages 361-369.
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Fangyou Yan, Wensi He, Qingzhu Jia, Shuqian Xia & Qiang Wang. (2018) QSAR models for describing the toxicological effects of ILs against Candida albicans based on norm indexes. Chemosphere 201, pages 417-424.
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Paulraj Mosae Selvakumar, Rex Jeya Rajkumar S & Muthukumar Nadar MSA. (2018) Phytochemicals as a potential source for anti-microbial, anti-oxidant and wound healing - a review. MOJ Bioorganic & Organic Chemistry 2:2.
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Wensi He, Fangyou Yan, Qingzhu Jia, Shuqian Xia & Qiang Wang. (2018) QSAR models for describing the toxicological effects of ILs against Staphylococcus aureus based on norm indexes. Chemosphere 195, pages 831-838.
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Nikita Basant & Shikha Gupta. (2018) Multi-target QSPR modeling for simultaneous prediction of multiple gas-phase kinetic rate constants of diverse chemicals. Atmospheric Environment 177, pages 166-174.
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Nilanjan Adhikari, Sk. Abdul Amin, Achintya Saha & Tarun Jha. (2017) Exploring in house glutamate inhibitors of matrix metalloproteinase-2 through validated robust chemico-biological quantitative approaches. Structural Chemistry 29:1, pages 285-297.
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Partha Pratim Roy, Jagadish Singh & Supratim Ray. (2018) Exploring QSAR of Some Antitubercular Agents. International Journal of Quantitative Structure-Property Relationships 3:1, pages 25-42.
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V.Yu. Grigorev & O.A. Raevsky. (2018) QSAR Modeling of the NMDA Receptor Blockage by Polypharmacophoric Compounds Based on Carbazole and 1-aminoadamantane Derivatives. Biomedical Chemistry: Research and Methods 1:3, pages e00064.
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J.-B. Tong, M. Bai & X. Zhao. (2017) QSAR study by the RASMS method of DABO derivatives as HIV-1 reverse transcriptase non-nucleoside inhibitors. Journal of Structural Chemistry 58:7, pages 1418-1426.
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Piotr F. J. Lipiński & Przemysław Szurmak. (2017) SCRAMBLE’N’GAMBLE: a tool for fast and facile generation of random data for statistical evaluation of QSAR models. Chemical Papers 71:11, pages 2217-2232.
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Alicja Mikolajczyk, Natalia Sizochenko, Ewa Mulkiewicz, Anna Malankowska, Michal Nischk, Przemyslaw Jurczak, Seishiro Hirano, Grzegorz Nowaczyk, Adriana Zaleska-Medynska, Jerzy Leszczynski, Agnieszka Gajewicz & Tomasz Puzyn. (2017)
Evaluating the toxicity of TiO
2
-based nanoparticles to Chinese hamster ovary cells and
Escherichia coli:
a complementary experimental and computational approach
. Beilstein Journal of Nanotechnology 8, pages 2171-2180.
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Cleiton A. Nunes, Vanessa R. Souza, Jéssica F. Rodrigues, Ana Carla M. Pinheiro, Matheus P. Freitas & Sabrina C. Bastos. (2017) Prediction of consumer acceptance in some thermoprocessed food by physical measurements and multivariate modeling. Journal of Food Processing and Preservation 41:5, pages e13178.
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Joyce K. Daré, Cristina F. Silva & Matheus P. Freitas. (2017) Revealing chemophoric sites in organophosphorus insecticides through the MIA-QSPR modeling of soil sorption data. Ecotoxicology and Environmental Safety 144, pages 560-563.
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Shikha Gupta & Nikita Basant. (2017) Modeling the aqueous phase reactivity of hydroxyl radical towards diverse organic micropollutants: An aid to water decontamination processes. Chemosphere 185, pages 1164-1172.
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Sk. Abdul Amin, Nilanjan Adhikari, Shovanlal Gayen & Tarun Jha. (2017) First report on the structural exploration and prediction of new BPTES analogs as glutaminase inhibitors. Journal of Molecular Structure 1143, pages 49-64.
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Purusottam Banjare, Jagadish Singh & Partha Pratim Roy. (2017) Design and combinatorial library generation of 1H 1,4 benzodiazepine 2,5 diones as photosystem-II inhibitors: A public QSAR approach. Beni-Suef University Journal of Basic and Applied Sciences 6:3, pages 219-231.
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Wensi He, Fangyou Yan, Qingzhu Jia, Shuqian Xia & Qiang Wang. (2017)
Description of the Thermal Conductivity λ(
T
,
P
) of Ionic Liquids Using the Structure–Property Relationship Method
. Journal of Chemical & Engineering Data 62:8, pages 2466-2472.
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V. Yu. Grigorev, L. D. Grigoreva & I. E. Salimov. (2017) Quantitative structure–interplanar spacing models based on montmorillonite modified with quaternary alkylammonium salts. Russian Journal of Physical Chemistry A 91:8, pages 1457-1461.
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Biplab De, Indrani Adhikari, Ashis Nandy, Achintya Saha & Binoy Behari Goswami. (2017) In silico modelling of thiazolidine derivatives with antioxidant potency: Models quantify the degree of contribution of molecular fragments towards the free radical scavenging ability. Journal of Molecular Structure 1138, pages 17-26.
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Nikita Basant & Shikha Gupta. (2017) QSAR modeling for predicting mutagenic toxicity of diverse chemicals for regulatory purposes. Environmental Science and Pollution Research 24:16, pages 14430-14444.
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Hiromi Baba, Yusuke Ueno, Mitsuru Hashida & Fumiyoshi Yamashita. (2017) Quantitative prediction of ionization effect on human skin permeability. International Journal of Pharmaceutics 522:1-2, pages 222-233.
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ShengPeng Zhan, HaiTao Duan, Meng Hua, HaiPing Xu, HongFei Shang, YongLiang Jin, Dan Jia, JieSong Tu & Jian Li. (2016) Studies of antioxidant performance of amine additives in lubricating oil using 3D-QSAR. Science China Technological Sciences 60:2, pages 299-305.
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Estella G. da Mota, Mariene H. Duarte, Stephen J. Barigye, Teodorico C. Ramalho & Matheus P. Freitas. (2017) Exploring MIA-QSPR's for the modeling of biomagnification factors of aromatic organochlorine pollutants. Ecotoxicology and Environmental Safety 135, pages 130-136.
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Hong-Yan Liu, Fei Zhang, Li-Tang Qin, Zhong-Sheng Yi, Xiu-Li Wang & Ling-Yun Mo. (2015) Predicting the Binding Affinity of ERβ Ligands Based on a Novel Variable Selection Method. Interdisciplinary Sciences: Computational Life Sciences 8:4, pages 412-418.
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Behzad Nazari, Masood Hamadanian, Mohammad Hossein Keshavarz & Javad Rezaei. (2016) New method for assessment of melting points of organic azides using their molecular structures. Fluid Phase Equilibria 427, pages 27-34.
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Karim Golzar, Hamid Modarress & Sepideh Amjad-Iranagh. (2016) Evaluation of density, viscosity, surface tension and CO 2 solubility for single, binary and ternary aqueous solutions of MDEA, PZ and 12 common ILs by using artificial neural network (ANN) technique. International Journal of Greenhouse Gas Control 53, pages 187-197.
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Long Jiao, Xiaofeng Zhang, Yucui Qin, Xiaofei Wang & Hua Li. (2016) Hologram QSAR study on the electrophoretic mobility of aromatic acids. Chemometrics and Intelligent Laboratory Systems 157, pages 202-207.
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Shikha Gupta, Nikita Basant, Dinesh Mohan & Kunwar P. Singh. (2016) Modeling the reactivities of hydroxyl radical and ozone towards atmospheric organic chemicals using quantitative structure-reactivity relationship approaches. Environmental Science and Pollution Research 23:14, pages 14034-14046.
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Nikita Basant, Shikha Gupta & Kunwar P. Singh. (2016) A three-tier QSAR modeling strategy for estimating eye irritation potential of diverse chemicals in rabbit for regulatory purposes. Regulatory Toxicology and Pharmacology 77, pages 282-291.
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Mirlaine R. Freitas, Stephen J. Barigye, Joyce K. Daré & Matheus P. Freitas. (2016) Quantitative modeling of bioconcentration factors of carbonyl herbicides using multivariate image analysis. Chemosphere 152, pages 190-195.
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Razieh Ghodsi & Bahram Hemmateenejad. (2016) QSAR study of diarylalkylimidazole and diarylalkyltriazole aromatase inhibitors. Medicinal Chemistry Research 25:5, pages 834-842.
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Maria C Guimarães, Mariene H Duarte, Josué M Silla & Matheus P Freitas. (2016) Is conformation a fundamental descriptor in QSAR? A case for halogenated anesthetics. Beilstein Journal of Organic Chemistry 12, pages 760-768.
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Supratik Kar, Agnieszka Gajewicz, Kunal Roy, Jerzy Leszczynski & Tomasz Puzyn. (2016) Extrapolating between toxicity endpoints of metal oxide nanoparticles: Predicting toxicity to Escherichia coli and human keratinocyte cell line (HaCaT) with Nano-QTTR. Ecotoxicology and Environmental Safety 126, pages 238-244.
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Subramanian Karunagaran, Subramaniyan Subhashchandrabose, Keun Woo Lee & Chandrasekaran Meganathan. (2016) Investigation on the isoform selectivity of novel kinesin-like protein 1 (KIF11) inhibitor using chemical feature based pharmacophore, molecular docking, and quantum mechanical studies. Computational Biology and Chemistry 61, pages 47-61.
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Cristian Rojas, Pablo Duchowicz, Reinaldo Diez & Piercosimo Tripaldi. 2016. Chemometrics Applications and Research. Chemometrics Applications and Research
317
339
.
Nikita Basant, Shikha Gupta & Kunwar P. Singh. (2016) Predicting the acute neurotoxicity of diverse organic solvents using probabilistic neural networks based QSTR modeling approaches. NeuroToxicology 53, pages 45-52.
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Shikha Gupta, Nikita Basant & Kunwar P. Singh. (2016) Three-Tier Strategy for Screening High-Energy Molecules Using Structure–Property Relationship Modeling Approaches. Industrial & Engineering Chemistry Research 55:3, pages 820-831.
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Nikita Basant, Shikha Gupta & Kunwar P. Singh. (2016) QSAR modeling for predicting reproductive toxicity of chemicals in rats for regulatory purposes. Toxicology Research 5:4, pages 1029-1038.
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Shikha Gupta & Nikita Basant. (2016) Modeling the reactivity of ozone and sulphate radicals towards organic chemicals in water using machine learning approaches. RSC Advances 6:110, pages 108448-108457.
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Stephen J. Barigye, Mariene H. Duarte, Cleiton A. Nunes & Matheus P. Freitas. (2016) MIA-plot: a graphical tool for viewing descriptor contributions in MIA-QSAR. RSC Advances 6:55, pages 49604-49612.
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Shikha Gupta, Nikita Basant, Dinesh Mohan & Kunwar P. Singh. (2016) Inter-moieties reactivity correlations: an approach to estimate the reactivity endpoints of major atmospheric reactants towards organic chemicals. RSC Advances 6:55, pages 50297-50305.
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Pravin Ambure & Kunal Roy. (2016) Understanding the structural requirements of cyclic sulfone hydroxyethylamines as hBACE1 inhibitors against Aβ plaques in Alzheimer's disease: a predictive QSAR approach. RSC Advances 6:34, pages 28171-28186.
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Nikita Basant, Shikha Gupta & Kunwar P. Singh. (2016) In silico prediction of the developmental toxicity of diverse organic chemicals in rodents for regulatory purposes. Toxicology Research 5:3, pages 773-787.
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Nikita Basant, Shikha Gupta & Kunwar P. Singh. (2016) Modeling the toxicity of chemical pesticides in multiple test species using local and global QSTR approaches. Toxicology Research 5:1, pages 340-353.
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Mohsen Nekoeinia, Saeed Yousefinejad & Azam Abdollahi-Dezaki. (2015)
Prediction of
E
T
N
Polarity Scale of Ionic Liquids Using a QSPR Approach
. Industrial & Engineering Chemistry Research 54:50, pages 12682-12689.
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Rudra Narayan Das, Kunal Roy & Paul L.A. Popelier. (2015) Interspecies quantitative structure–toxicity–toxicity (QSTTR) relationship modeling of ionic liquids. Toxicity of ionic liquids to V. fischeri, D. magna and S. vacuolatus. Ecotoxicology and Environmental Safety 122, pages 497-520.
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Rengarajan Kavitha, Subramanian Karunagaran, Subramaniam Subhash Chandrabose, Keun Woo Lee & Chandrasekaran Meganathan. (2015) Pharmacophore modeling, virtual screening, molecular docking studies and density functional theory approaches to identify novel ketohexokinase (KHK) inhibitors. Biosystems 138, pages 39-52.
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Nikita Basant, Shikha Gupta & Kunwar P. Singh. (2015) Predicting aquatic toxicities of chemical pesticides in multiple test species using nonlinear QSTR modeling approaches. Chemosphere 139, pages 246-255.
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Rudra Narayan Das, Kunal Roy & Paul L.A. Popelier. (2015) Exploring simple, transparent, interpretable and predictive QSAR models for classification and quantitative prediction of rat toxicity of ionic liquids using OECD recommended guidelines. Chemosphere 139, pages 163-173.
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Basheerulla Shaik, Rachna Gupta, Bruno Louis & Vijay K. Agrawal. (2015) Prediction of permeability of drug-like compounds across polydimethylsiloxane membranes by machine learning methods. Journal of Pharmaceutical Investigation 45:5, pages 461-473.
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J. Tong, X. Zhao, L. Zhong & J. Chang. (2015) QSAR studies of HEPT derivatives as anti-HIV drugs using the RASMS method. Journal of Structural Chemistry 56:5, pages 857-864.
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ESLAM POURBASHEER, SAADAT VAHDANI, REZA AALIZADEH, ALIREZA BANAEI & MOHAMMAD REZA GANJALI. (2015) QSAR study of prolylcarboxypeptidase inhibitors by genetic algorithm: Multiple linear regressions. Journal of Chemical Sciences 127:7, pages 1243-1251.
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Estella G. da Mota, Mariene H. Duarte, Elaine F. F. da Cunha & Matheus P. Freitas. (2015) Theoretical design of new indole-3-carboxamide derivatives as renin inhibitors. Medicinal Chemistry Research 24:7, pages 3097-3106.
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Kunal Roy, Rudra Narayan Das & Paul L. A. Popelier. (2014) Predictive QSAR modelling of algal toxicity of ionic liquids and its interspecies correlation with Daphnia toxicity. Environmental Science and Pollution Research 22:9, pages 6634-6641.
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Shuying Ma, Min Lv, Fangfang Deng, Xiaoyun Zhang, Honglin Zhai & Wenjuan Lv. (2015) Predicting the ecotoxicity of ionic liquids towards Vibrio fischeri using genetic function approximation and least squares support vector machine. Journal of Hazardous Materials 283, pages 591-598.
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Alla P. Toropova, Andrey A. Toropov, Robert Rallo, Danuta Leszczynska & Jerzy Leszczynski. (2015) Optimal descriptor as a translator of eclectic data into prediction of cytotoxicity for metal oxide nanoparticles under different conditions. Ecotoxicology and Environmental Safety 112, pages 39-45.
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Matheus P. Freitas & Mariene H. Duarte. 2015. Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment. Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment
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122
.
Maheshkumar R. Borkar, Raghuvir R. S. Pissurlenkar & Evans C. Coutinho. (2015) Mapping activity elements of protegrin antimicrobial peptides by HomoSAR. RSC Advances 5:96, pages 78790-78798.
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Shikha Gupta, Nikita Basant & Kunwar P. Singh. (2015) Predicting aquatic toxicities of benzene derivatives in multiple test species using local, global and interspecies QSTR modeling approaches. RSC Advances 5:87, pages 71153-71163.
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Mirlaine R. Freitas, Stephen J. Barigye & Matheus P. Freitas. (2015) Coloured chemical image-based models for the prediction of soil sorption of herbicides. RSC Advances 5:10, pages 7547-7553.
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Kunal Roy, Supratik Kar & Rudra Narayan Das. 2015. Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment. Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment
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Kunal Roy, Supratik Kar & Rudra Narayan DasKunal Roy, Supratik Kar & Rudra Narayan Das. 2015. A Primer on QSAR/QSPR Modeling. A Primer on QSAR/QSPR Modeling
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Luisa Quesada-Romero, Karel Mena-Ulecia, Matias Zuñiga, Pedro De-la-Torre, Daniela Rossi, William Tiznado, Simona Collina & Julio Caballero. (2015)
Optimal graph-based and Simplified Molecular Input Line Entry System-based descriptors for quantitative structure-activity relationship analysis of arylalkylaminoalcohols, arylalkenylamines, and arylalkylamines as σ
1
receptor ligands
. Journal of Chemometrics 29:1, pages 13-20.
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Kunal Roy & Paul L.A. Popelier. (2014) Chemometric modeling of the chromatographic lipophilicity parameter logk0 of ionic liquid cations with ETA and QTMS descriptors. Journal of Molecular Liquids 200, pages 223-228.
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Síntia Carla Corrêa, Ana Carla Marques Pinheiro, Heloísa Elias Siqueira, Ezequiel Malfitano Carvalho, Cleiton Antônio Nunes & Eduardo Valério de Barros Vilas Boas. (2014) Prediction of the sensory acceptance of fruits by physical and physical–chemical parameters using multivariate models. LWT - Food Science and Technology 59:2, pages 666-672.
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Jianbo Tong, Xiang Zhao & Li Zhong. (2014) QSAR studies of imidazo[4,5-b]pyridine derivatives as anticancer drugs using RASMS method. Medicinal Chemistry Research 23:11, pages 4883-4892.
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Kunal Roy, Rudra Narayan Das & Paul L.A. Popelier. (2014) Quantitative structure–activity relationship for toxicity of ionic liquids to Daphnia magna: Aromaticity vs. lipophilicity. Chemosphere 112, pages 120-127.
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Partha Pratim Roy, Sarbani Dey Ray & Supratim Ray. (2014) Combined experimental and in silico approaches for exploring antiperoxidative potential of structurally diverse classes of antioxidants on docetaxel-induced lipid peroxidation using 4-HNE as the model marker. Bioorganic Chemistry 56, pages 1-7.
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Mirlaine R. Freitas, Matheus P. Freitas & Renato L. G. Macedo. (2014) Aug-MIA-QSPR Modeling of the Soil Sorption of Carboxylic Acid Herbicides. Bulletin of Environmental Contamination and Toxicology 93:4, pages 489-492.
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Supratik Kar, Agnieszka Gajewicz, Tomasz Puzyn, Kunal Roy & Jerzy Leszczynski. (2014) Periodic table-based descriptors to encode cytotoxicity profile of metal oxide nanoparticles: A mechanistic QSTR approach. Ecotoxicology and Environmental Safety 107, pages 162-169.
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Rahul Balasaheb Aher & Kunal Roy. (2014) QSAR and pharmacophore modeling of diverse aminothiazoles and aminopyridines for antimalarial potency against multidrug-resistant Plasmodium falciparum. Medicinal Chemistry Research 23:9, pages 4238-4249.
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Apoorva G. UgarkarPremlata K. AmbreEvans C. CoutinhoSantosh NandanRaghuvir R.S. Pissurlenkar. (2014) Extracting structural requirements for activity of GPR119 agonists: a hologram quantitative structure activity relationship (HQSAR) study. Canadian Journal of Chemistry 92:7, pages 670-676.
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Supratik Kar, Agnieszka Gajewicz, Tomasz Puzyn & Kunal Roy. (2014) Nano-quantitative structure–activity relationship modeling using easily computable and interpretable descriptors for uptake of magnetofluorescent engineered nanoparticles in pancreatic cancer cells. Toxicology in Vitro 28:4, pages 600-606.
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Filomena Martins, Susana Santos, Cristina Ventura, Ruben Elvas-Leitão, Lídia Santos, Susana Vitorino, Marina Reis, Vanessa Miranda, Henrique F. Correia, João Aires-de-Sousa, Vasyl Kovalishyn, Diogo A.R.S. Latino, Jorge Ramos & Miguel Viveiros. (2014) Design, synthesis and biological evaluation of novel isoniazid derivatives with potent antitubercular activity. European Journal of Medicinal Chemistry 81, pages 119-138.
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Supratik Kar & Kunal Roy. (2014) Quantification of contributions of molecular fragments for eye irritation of organic chemicals using QSAR study. Computers in Biology and Medicine 48, pages 102-108.
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Maria C. Guimarães, Estella G. da Mota, Daniel G. Silva & Matheus P. Freitas. (2014) aug-MIA-QSPR modelling of the toxicities of anilines and phenols to Vibrio fischeri and Pseudokirchneriella subcapitata. Chemometrics and Intelligent Laboratory Systems 134, pages 53-57.
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Pallabi Pal, Indrani Mitra & Kunal Roy. (2014) A quantitative structure-property relationship approach to determine the essential molecular functionalities of potent odorants. Flavour and Fragrance Journal 29:3, pages 157-165.
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Iiris Kahn, Andre Lomaka & Mati Karelson. (2014) Topological Fingerprints as an Aid in Finding Structural Patterns for LRRK2 Inhibition. Molecular Informatics 33:4, pages 269-275.
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Maria C. Guimar?es, Daniel G. Silva, Estella G. da Mota, Elaine F. F. da Cunha & Matheus P. Freitas. (2013) Computer-assisted design of dual-target anti-HIV-1 compounds. Medicinal Chemistry Research 23:3, pages 1548-1558.
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Jianbo Tong, Li Zhong, Shuling Liu, Xiang Zhao & Jia Chang. (2014) The study of the RASMS method on the QSAR of three kinds of drugs. Journal of Chemometrics 28:3, pages 139-147.
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Mirlaine R. Freitas, Stella V. B. G. Matias, Renato L. G. Macedo, Matheus P. Freitas & Nelson Venturin. (2013) Three-Parameter Modeling of the Soil Sorption of Acetanilide and Triazine Herbicide Derivatives. Bulletin of Environmental Contamination and Toxicology 92:2, pages 143-147.
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Pravin Ambure & Kunal Roy. (2014) Exploring structural requirements of leads for improving activity and selectivity against CDK5/p25 in Alzheimer's disease: an in silico approach. RSC Adv. 4:13, pages 6702-6709.
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Mahmoud A. Al-Sha?er, Mohammad A. Khanfar & Mutasem O. Taha. (2014) Discovery of novel urokinase plasminogen activator (uPA) inhibitors using ligand-based modeling and virtual screening followed by in vitro analysis. Journal of Molecular Modeling 20:1.
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Supratik Kar & Kunal Roy. (2013)
Predictive Chemometric Modeling and Three-Dimensional Toxicophore Mapping of Diverse Organic Chemicals Causing Bioluminescent Repression of the Bacterium Genus
Pseudomonas
. Industrial & Engineering Chemistry Research 52:49, pages 17648-17657.
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Karim Golzar, Sepideh Amjad-Iranagh & Hamid Modarress. (2013) QSPR prediction of the solubility of CO2 and N2 in common polymers. Measurement 46:10, pages 4206-4225.
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Cristina Ventura, Diogo A.R.S. Latino & Filomena Martins. (2013) Comparison of Multiple Linear Regressions and Neural Networks based QSAR models for the design of new antitubercular compounds. European Journal of Medicinal Chemistry 70, pages 831-845.
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Mahesh R. Borkar, Raghuvir R. S. Pissurlenkar & Evans C. Coutinho. (2013) HomoSAR: Bridging comparative protein modeling with quantitative structural activity relationship to design new peptides. Journal of Computational Chemistry 34:30, pages 2635-2646.
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Cleiton A. Nunes & Matheus P. Freitas. (2013) aug-MIA-QSPR study of guanidine derivative sweeteners. European Food Research and Technology 237:4, pages 565-570.
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Mirlaine R. Freitas, Stella V. B. G. Matias, Renato L. G. Macedo, Matheus P. Freitas & Nelson Venturin. (2013) Augmented Multivariate Image Analysis Applied to Quantitative Structure–Activity Relationship Modeling of the Phytotoxicities of Benzoxazinone Herbicides and Related Compounds on Problematic Weeds. Journal of Agricultural and Food Chemistry 61:36, pages 8499-8503.
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Cleiton A. Nunes & Matheus P. Freitas. (2013) aug-MIA-QSAR modeling of antimicrobial activities and design of multi-target anilide derivatives. Journal of Microbiological Methods 94:3, pages 217-220.
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Probir Kumar Ojha & Kunal Roy. (2013) First report on exploring structural requirements of alpha and beta thymidine analogs for PfTMPK inhibitory activity using in silico studies. Biosystems 113:3, pages 177-195.
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Jingjie Shi, Liping Chen & Wanghua Chen. (2013) Prediction of the heat capacity for compounds based on the conjugate gradient and support vector machine methods. Journal of Chemometrics, pages n/a-n/a.
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