Assessing the utility and limitations of high throughput virtual screening by Paul Daniel Phillips, Timothy Andersen, Owen M. McDougal

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Revealing oxidative stress-related genes in osteoporosis and advanced structural biological study for novel natural material discovery regarding MAPKAPK2 by Yingjing Zhao, Weihang Li, Kuo Zhang, Meng Xu, Meng Xu, Yujia Zou, Xiaotong Qiu, Xiaotong Qiu, Tianxing Lu, Bo Gao

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Machine Learning-Assisted High-Throughput Virtual Screening for On-Demand Customization of Advanced Energetic Materials by Siwei Song, Yi Wang, Fang Chen, Mi Yan, Qinghua Zhang

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The Impact of Software Used and the Type of Target Protein on Molecular Docking Accuracy by Larisa Ivanova, Mati Karelson

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Design, synthesis and biological evaluation of novel tetrahydrothieno [2,3-c]pyridine substitued benzoyl thiourea derivatives as PAK1 inhibitors in triple negative breast cancer by Dahong Yao, Jian Huang, Jinhui Wang, Zhendan He, Jin Zhang

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Advances in Artificial Intelligence (AI)-assisted approaches in drug screening by Samvedna Singh, Himanshi Gupta, Priyanshu Sharma, Shakti Sahi

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Advanced High‐Throughput Rational Design of Porphyrin‐Sensitized Solar Cells Using Interpretable Machine Learning by Jian‐Ming Liao, Yu‐Hsuan Chen, Hsuan‐Wei Lee, Bo‐Cheng Guo, Po‐Cheng Su, Lun‐Hong Wang, Nagannagari Masi Reddy, Aswani Yella, Zhao‐Jie Zhang, Chuan‐Yung Chang, Chia‐Yuan Chen, Shaik M Zakeeruddin, Hui‐Hsu Gavin Tsai, Chen‐Yu Yeh, Michael Grätzel

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Drug Repurposing Against Angiotensin-Converting Enzyme-Related Carboxypeptidase (ACE2) Through Computational Approach by Golnaz Vaseghi, Ali Golestaneh, Leila Jafari, Fahimeh Ghasemi

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Discovery of SARS-CoV-2 Nsp14 and Nsp16 Methyltransferase Inhibitors by High-Throughput Virtual Screening by Raitis Bobrovs, Iveta Kanepe, Nauris Narvaiss, Liene Patetko, Gints Kalnins, Mihails Sisovs, Anna L. Bula, Solveiga Grinberga, Martins Boroduskis, Anna Ramata-Stunda, Nils Rostoks, Aigars Jirgensons, Kaspars Tars, Kristaps Jaudzems

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In silico binding role of flavonoids as SARS-CoV-2 main protease (Mpro) inhibitors: A dataset of molecular docking simulation-based high-throughput virtual screening (HTVS)Mendeley... by Mariyam Eema, Vasudeva Rao Avupati

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Identification of NS2B-NS3 Protease Inhibitors for Therapeutic Application in ZIKV Infection: A Pharmacophore-Based High-Throughput Virtual Screening and MD Simulations Approaches by Hafiz Muzzammel Rehman, Muhammad Sajjad, Muhammad Akhtar Ali, Roquyya Gul, Muhammad Irfan, Muhammad Naveed, Munir Ahmad Bhinder, Muhammad Usman Ghani, Nadia Hussain, Amira S. A. Said, Amal H. I. Al Haddad, Mahjabeen Saleem

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Structure-Based Discovery of Dual-Target Hits for Acetylcholinesterase and the α7 Nicotinic Acetylcholine Receptors: In Silico Studies and In Vitro Confirmation by Sebastian Oddsson, Natalia M. Kowal, Philip K. Ahring, Elin S. Olafsdottir, Thomas Balle

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Cheminformatics-based identification of phosphorylated RET tyrosine kinase inhibitors for human cancer by Md. Enamul Kabir Talukder, Md. Enamul Kabir Talukder, Md. Aktaruzzaman, Md. Aktaruzzaman, Noimul Hasan Siddiquee, Noimul Hasan Siddiquee, Sabrina Islam, Tanveer A. Wani, Hamad M. Alkahtani, Seema Zargar, Md. Obayed Raihan, Md. Mashiar Rahman, Sushil Pokhrel, Foysal Ahammad

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Structural analogs of 2-(4-fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine for targeting Candida albicans non-essential stress kinase Yck2 through protein-ligand bin... by Ahmed M. Hassan, Aiah M. Khateb, Aiah M. Khateb, Safaa A. Turkistani, Safaa A. Turkistani, Meshari M. Alhamdan, Meshari M. Alhamdan, Raed M. Garout, Raed M. Garout, Vivek Dhar Dwivedi, Vivek Dhar Dwivedi, Esam I. Azhar, Esam I. Azhar

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Design of Tetra-Peptide Ligands of Antibody Fc Regions Using In Silico Combinatorial Library Screening by Marko Jukič, Sebastjan Kralj, Anja Kolarič, Urban Bren

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