Identification of potential COVID-19 Mpro inhibitors through covalent drug docking, molecular dynamics simulation, and MMGBSA calculation by Mohammad Hossein Haghir Ebrahim Abadi, Fatemeh Bayani, Yahya Sefidbakht

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Current perspectives in drug targeting intrinsically disordered proteins and biomolecular condensates by Caolitao Qin, Yun-Long Wang, Jian Zheng, Xiang-Bo Wan, Xin-Juan Fan

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Identification of Furin Protease Small-Molecule Inhibitor with a 1,3-Thiazol-2-ylaminosulfonyl Scaffold by Anja Kolarič, Vid Ravnik, Sara Štumpf Horvat, Marko Jukič, Urban Bren

Subjects: “…computer-assisted drug design…”
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Moldrug algorithm for an automated ligand binding site exploration by 3D aware molecular enumerations by Alejandro Martínez León, Benjamin Ries, Jochen S. Hub, Aniket Magarkar

Subjects: “…Structure-based drug design…”
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Role of structure-based drug design (SBDD) in the repurposing and discovery of anti-viral leads against Monkeypox virus disease by Jihane Touhtouh, Fettouma Chraa, Doha EL Meskini, Taoufiq Benali, Abdelhakim Bouyahya, Long Chiau Ming, Said Moshawih, Khalil Hammani, Tarik Aanniz

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Drug design of an anticancer drug: QSAR modeling, and molecular docking by Sedigheh Aghayari

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Watermelon: setup and validation of an in silico fragment-based approach by Miriana Di Stefano, Salvatore Galati, Lisa Piazza, Francesca Gado, Carlotta Granchi, Marco Macchia, Antonio Giordano, Tiziano Tuccinardi, Giulio Poli

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WEISS: Wasserstein efficient sampling strategy for LLMs in drug design by Riccardo Tedoldi, Junyong Li, Ola Engkvist, Andrea Passerini, Annie M Westerlund, Alessandro Tibo

Subjects: “…drug design…”
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Recent Advances in Omics, Computational Models, and Advanced Screening Methods for Drug Safety and Efficacy by Ahrum Son, Jongham Park, Woojin Kim, Yoonki Yoon, Sangwoon Lee, Jaeho Ji, Hyunsoo Kim

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Integrated Computational Approach to Rational Drug Design Targeting SIK2/3: From Theory to Practice by Eid Youssef Eid Rashed, Alisa Gorislav

Subjects: “…de novo drug design…”
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Overview of drugs approved by the FDA in 2022 by D. V. Kurkin, E. I. Morkovin, D. A. Bakulin, Yu. V. Gorbunova, Yu. A. Kolosov, M. A. Dzhavakhyan, I. E. Makarenko, R. V. Drai, A. V. Zaborovsky, O. V. Shatalova, A. V. Strygin, V. I. Petrov, A. P. Pleten, A. A. Prokopov, T. Yu. Tatarenko-Kozmina

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Defining candidate drug characteristics for Long-QT (LQT3) syndrome by Aslak Tveito, Glenn T. Lines, Pan Li, Andrew McCulloch

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2-Aminothiophene Derivatives—New Drug Candidates Against Leishmaniasis: Drug Design, Synthesis, Pharmacomodulation, and Antileishmanial Activity by Rodrigo Santos Aquino de Araújo, Vitória Gaspar Bernardo, Robert da Silva Tibúrcio, Danilo Cesar Galindo Bedor, Michel Leandro de Campos, Roberto Pontarolo, Julyanne Maria Saraiva de Sousa, Klinger Antonio da Franca Rodrigues, Marcus Tullius Scotti, Anuraj Nayarisseri, Pascal Marchand, Francisco Jaime Bezerra Mendonça-Junior

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Discovery and SAR analysis of 5-chloro-4-((substituted phenyl)amino)pyrimidine bearing histone deacetylase inhibitors by Lin Zhang, Yiming Chen, Fahui Li, Lihui Zhang, Jinhong Feng, Lei Zhang

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Investigation of the inhibitory properties of azo-dyes on chorismate synthase from Paracoccidioides brasiliensis by Katharina Fuchs, Massimo G. Totaro, Marina Toplak, Aleksandar Bijelic, Peter Macheroux

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A Game with a Purpose: Designing Structural Modifications in Polymyxin B to Face Multi-Drug Resistant Bacteria by Inês Machado, João Inácio, Paula Jorge, Filipe Teixeira

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Structure-guided discovery of novel dUTPase inhibitors with anti-Nocardia activity by computational design by Zhi-Zheng Wang, Jun Weng, Jing Qi, Xin-Xin Fu, Ban-Bin Xing, Yang Hu, Chun-Hsiang Huang, Chin-Yu Chen, Zigong Wei

Subjects: “…Computer-aided drug design…”
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Repurposing of nervous system drugs for cancer treatment: recent advances, challenges, and future perspectives by Zixun Wang, Chen Xu, Qi Wang, Yudong Wang

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Synthesis, biological investigation, and in silico studies of 2-aminothiazole sulfonamide derivatives as potential antioxidants by Apilak Worachartcheewan, Ratchanok Pingaew, Veda Prachayasittikul, Setthawut Apiraksattayakul, Supaluk Prachayasittikul, Somsak Ruchirawat, Virapong Prachayasittikul

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Computer-assisted discovery of natural inhibitors for platelet-derived growth factor alpha as novel therapeutics for thyroid cancer by Hira Khalid, Farah Sattar, Iqra Ahmad, Valdir Ferreira de Paula Junior, Valdir Ferreira de Paula Junior, Umar Nishan, Umar Nishan, Riaz Ullah, Hanna Dib, Khaled W. Omari, Mohibullah Shah, Mohibullah Shah

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