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Journal of Biomolecular Structure and Dynamics Volume 39, 2021 - Issue 18
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Research Articles

In silico exploration of the fingerprints triggering modulation of glutaminyl cyclase inhibition for the treatment of Alzheimer’s disease using SMILES based attributes in Monte Carlo optimization

Ashwani Kumara Department of Pharmaceutical Sciences, Guru Jambheshwar University of Science & Technology, Hisar, IndiaCorrespondence[email protected]
,
Kiran Bagria Department of Pharmaceutical Sciences, Guru Jambheshwar University of Science & Technology, Hisar, India
,
Manisha Nimbhala Department of Pharmaceutical Sciences, Guru Jambheshwar University of Science & Technology, Hisar, India
&
Parvin Kumarb Department of Chemistry, Kurukshetra University, Kurukshetra, IndiaORCID Iconhttps://orcid.org/0000-0002-2635-6465
ORCID Icon
Pages 7181-7193 | Received 30 Jun 2020, Accepted 01 Aug 2020, Published online: 14 Aug 2020

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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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Articles from other publishers (8)

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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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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Daoyuan Chen, Qingxiu Chen, Xiaofei Qin, Peipei Tong, Liping Peng, Tao Zhang & Chunli Xia. (2023) Development and evolution of human glutaminyl cyclase inhibitors (QCIs): an alternative promising approach for disease-modifying treatment of Alzheimer's disease. Frontiers in Aging Neuroscience 15.
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Parvin Kumar, Ashwani Kumar, Jayant Sindhu & Sohan Lal. (2023) Quasi-SMILES as a basis for the development of QSPR models to predict the CO2 capture capacity of deep eutectic solvents using correlation intensity index and consensus modelling. Fuel 345, pages 128237.
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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 421 462 .
Kiran Bagri, Ashwani Kumar, Parvin Kumar, Archana Kapoor & Vikas Verma. 2023. Computational Modeling of Drugs Against Alzheimer’s Disease. Computational Modeling of Drugs Against Alzheimer’s Disease 383 403 .
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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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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