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Alla P. Toropova, Andrey A. Toropov, Alessandra Roncaglioni & Emilio Benfenati. (2023) Binding organophosphate pesticides to acetylcholinesterase: risk assessment using the Monte Carlo method. Toxicological & Environmental Chemistry 105:1-7, pages 19-27.
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Atena Azimi, Shahin Ahmadi, Ashwani Kumar, Mahnaz Qomi & Ali Almasirad. (2023) SMILES-Based QSAR and Molecular Docking Study of Oseltamivir Derivatives as Influenza Inhibitors. Polycyclic Aromatic Compounds 43:4, pages 3257-3277.
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Surbhi Goyal, Payal Rani, Monika Chahar, Khalid Hussain, Parvin Kumar & Jayant Sindhu. (2023) Quantitative structure activity relationship studies of androgen receptor binding affinity of endocrine disruptor chemicals with index of ideality of correlation, their molecular docking, molecular dynamics and ADME studies. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-16.
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Ayushi Singh, Sunil Kumar, Archana Kapoor, Parvin Kumar & Ashwani Kumar. (2023) Development of reliable quantitative structure–toxicity relationship models for toxicity prediction of benzene derivatives using semiempirical descriptors. Toxicology Mechanisms and Methods 33:3, pages 222-232.
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Garima, S. Sharma, J. Sindhu & P. Kumar. (2023) QSAR study of tetrahydropteridin derivatives as polo-like kinase 1(PLK1) Inhibitors with molecular docking and dynamics study. SAR and QSAR in Environmental Research 34:2, pages 91-116.
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Kamal Tabti, Larbi Elmchichi, Abdelouahid Sbai, Hamid Maghat, Mohammed Bouachrine & Tahar Lakhlifi. (2022) Molecular modelling of antiproliferative inhibitors based on SMILES descriptors using Monte-Carlo method, docking, MD simulations and ADME/Tox studies. Molecular Simulation 48:17, pages 1575-1591.
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Andrey A. Toropov, Alla P. Toropova, P. Ganga Raju Achary, Maria Raškova & Ivan Raška. (2022) The searching for agents for Alzheimer’s disease treatment via the system of self-consistent models. Toxicology Mechanisms and Methods 32:7, pages 549-557.
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Meenakshi Duhan, Jayant Sindhu, Parvin Kumar, Meena Devi, Rahul Singh, Ramesh Kumar, Sohan Lal, Ashwani Kumar, Sudhir Kumar & Khalid Hussain. (2022) Quantitative structure activity relationship studies of novel hydrazone derivatives as α-amylase inhibitors with index of ideality of correlation. Journal of Biomolecular Structure and Dynamics 40:11, pages 4933-4953.
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Alla P. Toropova, Andrey A. Toropov, Anna Lombardo, Giovanna Lavado & Emilio Benfenati. (2022) Paradox of ‘ideal correlations’: improved model for air half-life of persistent organic pollutants. Environmental Technology 43:16, pages 2510-2515.
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Alla P. Toropova & Andrey A. Toropov. (2022) Quasi-SMILES as a basis to build up models of endpoints for nanomaterials. Environmental Technology 0:0, pages 1-8.
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A.P. Toropova, A.A. Toropov, E.L. Viganò, E. Colombo, A. Roncaglioni & E. Benfenati. (2022) Carcinogenicity prediction using the index of ideality of correlation. SAR and QSAR in Environmental Research 33:6, pages 419-428.
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S. Ahmadi, S. Lotfi, S. Afshari, P. Kumar & E. Ghasemi. (2021) CORAL: Monte Carlo based global QSAR modelling of Bruton tyrosine kinase inhibitors using hybrid descriptors. SAR and QSAR in Environmental Research 32:12, pages 1013-1031.
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A. Kumar & P. Kumar. (2021) Prediction of power conversion efficiency of phenothiazine-based dye-sensitized solar cells using Monte Carlo method with index of ideality of correlation. SAR and QSAR in Environmental Research 32:10, pages 817-834.
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Ashwani Kumar, Jayant Sindhu & Parvin Kumar. (2021) In-silico identification of fingerprint of pyrazolyl sulfonamide responsible for inhibition of N-myristoyltransferase using Monte Carlo method with index of ideality of correlation. Journal of Biomolecular Structure and Dynamics 39:14, pages 5014-5025.
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A.A. Toropov, A.P. Toropova, A. Lombardo, A. Roncaglioni, G.J. Lavado & E. Benfenati. (2021) The Monte Carlo method to build up models of the hydrolysis half-lives of organic compounds. SAR and QSAR in Environmental Research 32:6, pages 463-471.
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Meenakshi Duhan, Rahul Singh, Meena Devi, Jayant Sindhu, Rimpy Bhatia, Ashwani Kumar & Parvin Kumar. (2021) Synthesis, molecular docking and QSAR study of thiazole clubbed pyrazole hybrid as α-amylase inhibitor. Journal of Biomolecular Structure and Dynamics 39:1, pages 91-107.
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S. Ahmadi, S. Lotfi & P. Kumar. (2020) A Monte Carlo method based QSPR model for prediction of reaction rate constants of hydrated electrons with organic contaminants. SAR and QSAR in Environmental Research 31:12, pages 935-950.
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Alla P. Toropova & Andrey A. Toropov. (2020) Fullerenes C60 and C70: a model for solubility by applying the correlation intensity index. Fullerenes, Nanotubes and Carbon Nanostructures 28:11, pages 900-906.
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Andrey A. Toropov, Alla P. Toropova & Emilio Benfenati. (2020) ‘Ideal correlations’ for the predictive toxicity to Tetrahymena pyriformis. Toxicology Mechanisms and Methods 30:8, pages 605-610.
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M. Javidfar & S. Ahmadi. (2020) QSAR modelling of larvicidal phytocompounds against Aedes aegypti using index of ideality of correlation. SAR and QSAR in Environmental Research 31:10, pages 717-739.
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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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Parvin Kumar & Ashwani Kumar. (2020) Nucleobase sequence based building up of reliable QSAR models with the index of ideality correlation using Monte Carlo method. Journal of Biomolecular Structure and Dynamics 38:11, pages 3296-3306.
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K. Ghosh, B. Bhardwaj, S.A. Amin, T. Jha & S. Gayen. (2020) Identification of structural fingerprints for ABCG2 inhibition by using Monte Carlo optimization, Bayesian classification, and structural and physicochemical interpretation (SPCI) analysis. SAR and QSAR in Environmental Research 31:6, pages 439-455.
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P. Kumar, A. Kumar & J. Sindhu. (2019) In silico design of diacylglycerol acyltransferase-1 (DGAT1) inhibitors based on SMILES descriptors using Monte-Carlo method. SAR and QSAR in Environmental Research 30:8, pages 525-541.
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A.A. Toropov, A.P. Toropova, G. Selvestrel & E. Benfenati. (2019) Idealization of correlations between optimal simplified molecular input-line entry system-based descriptors and skin sensitization. SAR and QSAR in Environmental Research 30:6, pages 447-455.
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Abdelmoujoud Faris, Ivana Cacciatore, Ibrahim M. Ibrahim, Mohammed H. AL Mughram, Hanine Hadni, Kamal Tabti & Menana Elhallaoui. In silico computational drug discovery: a Monte Carlo approach for developing a novel JAK3 inhibitors. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-23.
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Articles from other publishers (36)
Bhawna, Sunil Kumar, Parvin Kumar & Ashwani Kumar. (2024) Correlation intensity index-index of ideality of correlation: A hyphenated target function for furtherance of MAO-B inhibitory activity assessment. Computational Biology and Chemistry 108, pages 107975.
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Surbhi Goyal, Payal Rani, Monika Chahar, Khalid Hussain, Parvin Kumar & Jayant Sindhu. (2024) Analysis of good and bad fingerprint for identification of NIR based optical frameworks using Monte Carlo method. Microchemical Journal 196, pages 109549.
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Andrey A. Toropov, Alla P. Toropova, Alessandra Roncaglioni & Emilio Benfenati. (2023) Semi-Correlations for Building Up a Simulation of Eye Irritation. Toxics 11:12, pages 993.
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Shahram Lotfi, Shahin Ahmadi, Ali Azimi & Parvin Kumar. (2023) Prediction of second-order rate constants of the sulfate radical anion with aromatic contaminants using the Monte Carlo technique. New Journal of Chemistry 47:42, pages 19504-19515.
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Garima, Sanjeev Sharma, Jayant Sindhu & Parvin Kumar. (2023) QSAR analysis for pyrimidine and pyridine derivatives as RIPK2 (receptor interacting protein kinase 2) inhibitors. Journal of the Indian Chemical Society 100:8, pages 101052.
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Kamal Tabti, Oumayma Abdessadak, Abdelouahid Sbai, Hamid Maghat, Mohammed Bouachrine & Tahar Lakhlifi. (2023) Design and development of novel spiro-oxindoles as potent antiproliferative agents using quantitative structure activity based Monte Carlo method, docking molecular, molecular dynamics, free energy calculations, and pharmacokinetics /toxicity studies. Journal of Molecular Structure 1284, pages 135404.
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Irfanul Arifa, Annisa Aditsania & Isman Kurniawan. 2023. Data Science and Emerging Technologies. Data Science and Emerging Technologies
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Shahin Ahmadi & Neda Azimi. 2023. QSPR/QSAR Analysis Using SMILES and Quasi-SMILES. QSPR/QSAR Analysis Using SMILES and Quasi-SMILES
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Parvin Kumar & Ashwani Kumar. 2023. QSPR/QSAR Analysis Using SMILES and Quasi-SMILES. QSPR/QSAR Analysis Using SMILES and Quasi-SMILES
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Andrey A. Toropov, Maria Raskova, Ivan RaskaJr.Jr. & Alla P. Toropova. 2023. QSPR/QSAR Analysis Using SMILES and Quasi-SMILES. QSPR/QSAR Analysis Using SMILES and Quasi-SMILES
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Hamideh Hamzehali, Shahram Lotfi, Shahin Ahmadi & Parvin Kumar. (2022) Quantitative structure–activity relationship modeling for predication of inhibition potencies of imatinib derivatives using SMILES attributes. Scientific Reports 12:1.
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Parvin Kumar, Ashwani Kumar, Sohan Lal, Devender Singh, Shahram Lotfi & Shahin Ahmadi. (2022) CORAL: Quantitative Structure Retention Relationship (QSRR) of flavors and fragrances compounds studied on the stationary phase methyl silicone OV-101 column in gas chromatography using correlation intensity index and consensus modelling. Journal of Molecular Structure 1265, pages 133437.
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Parvin Kumar, Ashwani Kumar & Devender Singh. (2022) CORAL: Development of a hybrid descriptor based QSTR model to predict the toxicity of dioxins and dioxin-like compounds with correlation intensity index and consensus modelling. Environmental Toxicology and Pharmacology 93, pages 103893.
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Ashwani Kumar, Parvin Kumar & Devender Singh. (2022) QSRR modelling for the investigation of gas chromatography retention indices of flavour and fragrance compounds on Carbowax 20 M glass capillary column with the index of ideality of correlation and the consensus modelling. Chemometrics and Intelligent Laboratory Systems 224, pages 104552.
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Wissal Liman, Mehdi Oubahmane, Ismail Hdoufane, Imane Bjij, Didier Villemin, Rachid Daoud, Driss Cherqaoui & Achraf El Allali. (2022) Monte Carlo Method and GA-MLR-Based QSAR Modeling of NS5A Inhibitors against the Hepatitis C Virus. Molecules 27:9, pages 2729.
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Parvin Kumar & Ashwani Kumar. (2021) Correlation intensity index (CII) as a benchmark of predictive potential: Construction of quantitative structure activity relationship models for anti-influenza single-stranded DNA aptamers using Monte Carlo optimization. Journal of Molecular Structure 1246, pages 131205.
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Meenakshi Duhan, Parvin Kumar, Jayant Sindhu, Rahul Singh, Meena Devi, Ashwani Kumar, Ramesh Kumar & Sohan Lal. (2021) Exploring biological efficacy of novel benzothiazole linked 2,5-disubstituted-1,3,4-oxadiazole hybrids as efficient α-amylase inhibitors: Synthesis, characterization, inhibition, molecular docking, molecular dynamics and Monte Carlo based QSAR studies. Computers in Biology and Medicine 138, pages 104876.
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Shahram Lotfi, Shahin Ahmadi & Parvin Kumar. (2021) A hybrid descriptor based QSPR model to predict the thermal decomposition temperature of imidazolium ionic liquids using Monte Carlo approach. Journal of Molecular Liquids 338, pages 116465.
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Alla P. Toropova, Andrey A. Toropov, Alessandra Roncaglioni & Emilio Benfenati. (2021) The index of ideality of correlation improves the predictive potential of models of the antioxidant activity of tripeptides from frog skin (Litoria rubella). Computers in Biology and Medicine 133, pages 104370.
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Andrey A. Toropov, Alla P. Toropova, Marco Marzo, Edoardo Carnesecchi, Gianluca Selvestrel & Emilio Benfenati. (2020) Pesticides, cosmetics, drugs: identical and opposite influences of various molecular features as measures of endpoints similarity and dissimilarity. Molecular Diversity 25:2, pages 1137-1144.
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Ashwani Kumar & Parvin Kumar. (2020) Identification of good and bad fragments of tricyclic triazinone analogues as potential PKC-θ inhibitors through SMILES–based QSAR and molecular docking. Structural Chemistry 32:1, pages 149-165.
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Shahin Ahmadi, Hosein Ghanbari, Shahram Lotfi & Neda Azimi. (2020) Predictive QSAR modeling for the antioxidant activity of natural compounds derivatives based on Monte Carlo method. Molecular Diversity 25:1, pages 87-97.
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Andrey A. Toropov & Alla P. Toropova. (2020) Correlation intensity index: Building up models for mutagenicity of silver nanoparticles. Science of The Total Environment 737, pages 139720.
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Andrey A. Toropov, Alla P. Toropova, Valentin O. Kudyshkin, Nurad I. Bozorov & Sayyora Sh. Rashidova. (2020) Applying the Monte Carlo technique to build up models of glass transition temperatures of diverse polymers. Structural Chemistry 31:5, pages 1739-1743.
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Maja Zivkovic, Marko Zlatanovic, Nevena Zlatanovic, Mladjan Golubović & Aleksandar M. Veselinović. (2020) The Application of the Combination of Monte Carlo Optimization Method based QSAR Modeling and Molecular Docking in Drug Design and Development. Mini-Reviews in Medicinal Chemistry 20:14, pages 1389-1402.
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Ashwani Kumar & Parvin Kumar. (2020) Construction of pioneering quantitative structure activity relationship screening models for abuse potential of designer drugs using index of ideality of correlation in monte carlo optimization. Archives of Toxicology 94:9, pages 3069-3086.
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Andrey A. Toropov, Alla P. Toropova, Edoardo Carnesecchi, Emilio Benfenati & Jean Lou Dorne. (2020) The index of ideality of correlation and the variety of molecular rings as a base to improve model of HIV-1 protease inhibitors activity. Structural Chemistry 31:4, pages 1441-1448.
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Alla P. Toropova, Pablo R. Duchowicz, Laura M. Saavedra, Eduardo A. Castro & Andrey A. Toropov. (2020) The Use of the Index of Ideality of Correlation to Build Up Models for Bioconcentration Factor. Molecular Informatics 39:7, pages 1900070.
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Parvin Kumar & Ashwani Kumar. (2020) CORAL: QSAR models of CB1 cannabinoid receptor inhibitors based on local and global SMILES attributes with the index of ideality of correlation and the correlation contradiction index. Chemometrics and Intelligent Laboratory Systems 200, pages 103982.
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Alla P. Toropova, Andrey A. Toropov, Edoardo Carnesecchi, Emilio Benfenati & Jean Lou Dorne. (2020) The using of the Index of Ideality of Correlation (IIC) to improve predictive potential of models of water solubility for pesticides. Environmental Science and Pollution Research 27:12, pages 13339-13347.
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Alla P. Toropova, Andrey A. Toropov, Danuta Leszczynska & Jerzy Leszczynski. (2020) The index of ideality of correlation: models of the flash points of ternary mixtures. New Journal of Chemistry 44:12, pages 4858-4868.
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Alla P. Toropova, Andrey A. Toropov, Edoardo Carnesecchi, Emilio Benfenati & Jean Lou Dorne. (2019) The index of ideality of correlation: models for flammability of binary liquid mixtures. Chemical Papers 74:2, pages 601-609.
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Alla P. Toropova & Andrey A. Toropov. (2019) Whether the Validation of the Predictive Potential of Toxicity Models is a Solved Task?. Current Topics in Medicinal Chemistry 19:29, pages 2643-2657.
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Andrey A. Toropov & Alla P. Toropova. (2019) QSAR as a random event: criteria of predictive potential for a chance model. Structural Chemistry 30:5, pages 1677-1683.
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Andrey A. Toropov & Alla P. Toropova. (2019) The Correlation Contradictions Index (CCI): Building up reliable models of mutagenic potential of silver nanoparticles under different conditions using quasi-SMILES. Science of The Total Environment 681, pages 102-109.
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Andrey Andreevich Toropov, Alla Petrovna Toropova & Emilio Benfenati. (2019) The Index of Ideality of Correlation: QSAR Model of Acute Toxicity for Zebrafish (Danio rerio) Embryo. International Journal of Environmental Research 13:2, pages 387-394.
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