Discovering natural products as potential inhibitors of SARS-CoV-2 spike proteins by Muhammad Alqaaf, Ahmad Kamal Nasution, Mohammad Bozlul Karim, Mahfujul Islam Rumman, Muhammad Hendrick Sedayu, Retno Supriyanti, Naoaki Ono, Md. Altaf-Ul-Amin, Shigehiko Kanaya

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Screening and evaluation of novel DPP-IV inhibitory peptides in goat milk based on molecular docking and molecular dynamics simulation by Kuo Dang, Jing Lan, Yanli Wang, Daodong Pan, Lihui Du, Shikun Suo, Yali Dang, Xinchang Gao

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Virtual screening assisted identification of a phytocompound as potent inhibitor against Candida lusitaniae; an in-silico study by Rimsha Timotheous, Habiba Naz, Usman Arif, Momna Toqeer Dar, Muhammad Farhan Sarwar, Mudassar Fareed Awan, Sajed Ali, Safia Obaidur Rab

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Identification of Novel LCN2 Inhibitors Based on Construction of Pharmacophore Models and Screening of Marine Compound Libraries by Fragment Design by Ningying Zheng, Xuan Li, Nan Zhou, Lianxiang Luo

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Machine Learning-Assisted Drug Repurposing Framework for Discovery of Aurora Kinase B Inhibitors by George Nicolae Daniel Ion, George Mihai Nitulescu, Dragos Paul Mihai

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One size does not fit all: revising traditional paradigms for assessing accuracy of QSAR models used for virtual screening by James Wellnitz, Sankalp Jain, Joshua E. Hochuli, Travis Maxfield, Eugene N. Muratov, Alexander Tropsha, Alexey V. Zakharov

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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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Discovery of novel and highly potent small molecule inhibitors targeting FLT3-ITD for the treatment of acute myeloid leukemia using structure-based virtual screening and biological... by Kun Shi, Kun Shi, Ye Hong, Ye Hong, Ye Hong, Huajing Liu, Xiaotian Yang, Fengzhen Wang, Fengzhen Wang, Yanming Zhang

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Small molecules targeting the eubacterial β-sliding clamp discovered by combined in silico and in vitro screening approaches by Alessia Caputo, Gian Marco Elisi, Elisabetta Levati, Giulia Barotti, Sara Sartini, Jerome Wagner, Dominique Y. Burnouf, Simone Ottonello, Silvia Rivara, Barbara Montanini

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Structural and free energy landscape analysis for the discovery of antiviral compounds targeting the cap-binding domain of influenza polymerase PB2 by Amr S. Abouzied, Saad Alqarni, Kareem M. Younes, Sanad M. Alanazi, Dana M. Alrsheed, Rawabi K. Alhathal, Bader Huwaimel, Akram M. Elkashlan

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