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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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R. Kundu, S. Banerjee, S.K. Baidya, N. Adhikari & T. Jha. (2022) A quantitative structural analysis of AR-42 derivatives as HDAC1 inhibitors for the identification of promising structural contributors. SAR and QSAR in Environmental Research 33:11, pages 861-883.
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Femi Olawale, Oludare Ogunyemi & Ibukun Mary Folorunso. (2022) Repurposing clinically approved drugs as Wee1 checkpoint kinase inhibitors: an in silico investigation integrating molecular docking, ensemble QSAR modelling and molecular dynamics simulation. Molecular Simulation 48:16, pages 1490-1512.
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Adewale Oluwaseun Fadaka, Raphael Taiwo Aruleba, Nicole Remaliah Samantha Sibuyi, Ashwil Klein, Abram Madimabe Madiehe & Mervin Meyer. (2022) Inhibitory potential of repurposed drugs against the SARS-CoV-2 main protease: a computational-aided approach. Journal of Biomolecular Structure and Dynamics 40:8, pages 3416-3427.
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V. Kumar, S. Kar, P. De, K. Roy & J. Leszczynski. (2022) Identification of potential antivirals against 3CLpro enzyme for the treatment of SARS-CoV-2: A multi-step virtual screening study. SAR and QSAR in Environmental Research 33:5, pages 357-386.
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B. Sepehri, R. Ghavami, F. Mahmoudi, M. Irani, R. Ahmadi & D. Moradi. (2022) Identifying SARS-CoV-2 main protease inhibitors by applying the computer screening of a large database of molecules. SAR and QSAR in Environmental Research 33:5, pages 341-356.
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Priyanka De, Sagar Bhayye, Vinay Kumar & Kunal Roy. (2022) In silico modeling for quick prediction of inhibitory activity against 3CLpro enzyme in SARS CoV diseases. Journal of Biomolecular Structure and Dynamics 40:3, pages 1010-1036.
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Z. Mozafari, M. Arab Chamjangali, M. Arashi & N. Goudarzi. (2021) Suggestion of active 3-chymotrypsin like protease (3CLPro) inhibitors as potential anti-SARS-CoV-2 agents using predictive QSAR model based on the combination of ALASSO with an ANN model. SAR and QSAR in Environmental Research 32:11, pages 863-888.
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Pham Van Tat, Tran Thai Hoa, Au Vo Ky & Pham Nu Ngoc Han. (2021) NOVEL SARS-CoV-2 INHIBITORS FROM PHENETHYLTHIAZOLETHIOUREA DERIVATIVES USING HYBRID QSAR MODELS AND DOCKING SIMULATION. Smart Science 9:3, pages 165-185.
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N. Adhikari, S. Banerjee, S.K. Baidya, B. Ghosh & T. Jha. (2021) Robust classification-based molecular modelling of diverse chemical entities as potential SARS-CoV-2 3CLpro inhibitors: theoretical justification in light of experimental evidences. SAR and QSAR in Environmental Research 32:6, pages 473-493.
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P.K. Singh, S. Pathania & R.K. Rawal. (2020) Exploring RdRp–remdesivir interactions to screen RdRp inhibitors for the management of novel coronavirus 2019-nCoV. SAR and QSAR in Environmental Research 31:11, pages 857-867.
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Mateus Sá Magalhães Serafim, Simone Queiroz Pantaleão, Elany Barbosa da Silva, James H. McKerrow, Anthony J. O’Donoghue, Bruno Eduardo Fernandes Mota, Kathia Maria Honorio & Vinícius Gonçalves Maltarollo. (2023) The importance of good practices and false hits for QSAR-driven virtual screening real application: a SARS-CoV-2 main protease (Mpro) case study. Frontiers in Drug Discovery 3.
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Imad Hammoudan & Mohammed Chafi. (2023) QSAR modeling of pyrazoline derivative as carbonic anhydrase inhibitors. Environmental Science and Pollution Research.
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Akanksha Rajput, Kailash T. Bhamare, Anamika Thakur & Manoj Kumar. (2023) Anti-Biofilm: Machine Learning Assisted Prediction of IC50 Activity of Chemicals Against Biofilms of Microbes Causing Antimicrobial Resistance and Implications in Drug Repurposing. Journal of Molecular Biology 435:14, pages 168115.
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Emel AKBABA & Deniz KARATAŞ. (2023) Phytochemicals of Hibiscus sabdariffa with Therapeutic Potential against SARS-CoV-2: A Molecular Docking Study. Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi 13:2, pages 872-888.
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Susana P. Gaudêncio, Engin Bayram, Lada Lukić Bilela, Mercedes Cueto, Ana R. Díaz-Marrero, Berat Z. Haznedaroglu, Carlos Jimenez, Manolis Mandalakis, Florbela Pereira, Fernando Reyes & Deniz Tasdemir. (2023) Advanced Methods for Natural Products Discovery: Bioactivity Screening, Dereplication, Metabolomics Profiling, Genomic Sequencing, Databases and Informatic Tools, and Structure Elucidation. Marine Drugs 21:5, pages 308.
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Md. Zeyaullah, Nida Khan, Khursheed Muzammil, Abdullah M. AlShahrani, Mohammad Suhail Khan, Md. Shane Alam, Razi Ahmad & Wajihul Hasan Khan. (2023) In-silico approaches for identification of compounds inhibiting SARS-CoV-2 3CL protease. PLOS ONE 18:4, pages e0284301.
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Opeyemi Iwaloye, Olusola Olalekan Elekofehinti, Femi Olawale, Prosper Obed Chukwuemeka, Babatomiwa Kikiowo & Ibukun Mary Folorunso. (2023) Fragment-Based Drug Design, 2D-QSAR and DFT Calculation: Scaffolds
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Plasmodium falciparum Dihydroorotate Dehydrogenase. Letters in Drug Design & Discovery 20:3, pages 317-334.
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Parvej Ahmad, Sahir Sultan Alvi, Johar Iqbal & M. Salman Khan. (2022) Target-Based Virtual and Biochemical Screening Against HMG-CoA Reductase Reveals Allium sativum-Derived Organosulfur Compound N-Acetyl Cysteine as a Cardioprotective Agent. Revista Brasileira de Farmacognosia 32:6, pages 962-973.
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Kaifu Gao, Rui Wang, Jiahui Chen, Limei Cheng, Jaclyn Frishcosy, Yuta Huzumi, Yuchi Qiu, Tom Schluckbier, Xiaoqi Wei & Guo-Wei Wei. (2022) Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2. Chemical Reviews 122:13, pages 11287-11368.
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Vanja P. Ničkčović, Gordana R. Nikolić, Biserka M. Nedeljković, Nebojša Mitić, Snežana Filipović Danić, Jadranka Mitić, Zoran Marčetić, Dušan Sokolović & Aleksandar M. Veselinović. (2022) In silico approach for the development of novel antiviral compounds based on SARS-COV-2 protease inhibition. Chemical Papers 76:7, pages 4393-4404.
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Hussein M. Ali, Ahmed G. Soliman & Hala G. A. G. Elfiky. (2022) SAR and QSAR of COVID-19 Main Protease–Inhibitor Interactions of Recently X-ray Crystalized Complexes. Proceedings of the National Academy of Sciences, India Section B: Biological Sciences 92:2, pages 281-291.
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Priyanka De & Kunal Roy. (2022) Nitroaromatics as hypoxic cell radiosensitizers: A 2D-QSAR approach to explore structural features contributing to radiosensitization effectiveness. European Journal of Medicinal Chemistry Reports 4, pages 100035.
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