Potent β-lactam-based tyrosyl-DNA phosphodiesterase 1 inhibitors identified by a virtual screen by Xue Zhi Zhao, Wenjie Wang, Kiall F. Suazo, Md Rasel Al Mahmud, Keli Agama, George T. Lountos, Thorkell Andresson, Yves Pommier, Terrence R. Burke

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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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Virtual screening of bioactive compounds from the lamiaceae family as acetylcholinesterase inhibitors for alzheimer’s disease by Harry Noviardi, Mega Utami, Eem Masaenah

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Identification of a Non-Retinoid Opsin Ligand Through Pharmacophore-Guided Virtual Screening—A Novel Potential Rhodopsin-Stabilizing Compound by Miriana Di Stefano, Maria Ghilardi, Clarissa Poles, Lisa Piazza, Gian Carlo Demontis, Giulio Poli, Tiziano Tuccinardi, Marco Macchia

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Crossover operators for molecular graphs with an application to virtual drug screening by Nico Domschke, Bruno J. Schmidt, Thomas Gatter, Richard Golnik, Paul Eisenhuth, Fabian Liessmann, Jens Meiler, Peter F. Stadler

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In silico study of new bis-3R, 4R′-5-(((1H-1,2,4-triazole-5-yl)thio)methyl)-4H-1,2,4-triazole-3-thione derivatives by Ye. O. Karpun, Yu. V. Karpenko, V. V. Parchenko, O. I. Panasenko

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Revealing the formation mechanism of umami peptides in fermented broad bean paste based on peptidomics and macrogenomics by Yuqing Xie, Jianhua Zhao, Binbin Zhou, Ping Liu, Jie Zhao, Min Xu, Jiaxin Chen, Hongbin Lin, Jie Tang

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Development of an Integrated Computational Pipeline for PARP‐1 Inhibitor Screening Using Hybrid Virtual Screening and Molecular Dynamics Simulations by Guan Wang, Jingjing Guo, Feng Xu, Mingjuan Ji

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Exploring Schiff Bases as Promising Alternatives to Traditional Drugs in the In Silico Treatment of Anti-Leishmaniasis as Trypanothione Reductase Inhibitors by Diego R. Peixoto, Carlos S. H. Shiraishi, Rui M. V. Abreu, Osmair V. Oliveira, José D. dos Santos

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Exploring the Potential of Phytocannabinoids Against Multidrug-Resistant Bacteria by Carmina Sirignano, Simona De Vita, Ernesto Gargiulo, Massimiliano Lucidi, Daniela Visaggio, Maria Giovanna Chini, Gianluigi Lauro, Giuseppina Chianese, Paolo Visca, Giuseppe Bifulco, Orazio Taglialatela-Scafati

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Dual role of natural molecules in bridging cancer and Alzheimer’s disease: insights from in silico simulations by Nigar Kantarci-Carsibasi, Munteha Girgin

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druglikeFilter 1.0: An AI powered filter for collectively measuring the drug-likeness of compounds by Minjie Mou, Yintao Zhang, Yuntao Qian, Zhimeng Zhou, Yang Liao, Tianle Niu, Wei Hu, Yuanhao Chen, Ruoyu Jiang, Hongping Zhao, Haibin Dai, Yang Zhang, Tingting Fu

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Immunomodulatory activity and molecular mechanisms of action of peptides derived from casein hydrolysate by alcalase and flavourzyme based on virtual screening by Yutong Jiang, Siyi Li, Lai Jiang, Guangqing Mu, Shujuan Jiang

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Virtual screening, molecular dynamics simulations, and in vitro analysis of Sophora flavescens-derived aloperine against Haemonchus contortus by Anben Li, Anben Li, Yan Ma, Yan Ma, Wenxi Li, Bintao Zhai, Nana Fu, Nana Fu, Jun Li, Jun Li, Qianyu Zhou, Yang Liu, Yang Liu

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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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Chemical Space for Peptide-based Antimicrobials by Markus Orsi, Hippolyte Personne, Etienne Bonvin, Thierry Paschoud, Basak Olcay, Xiaoling Hu, Sacha Javor, Jean-Louis Reymond

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Identification of Inhibitors with Potential Anti-Prostate Cancer Activity: A Chemoinformatics Approach by Norberto S. Costa, Lúcio R. Lima, Jorddy N. Cruz, Igor V. F. Santos, Rai C. Silva, Alexandre A. Maciel, Elcimar S. Barros, Maracy L. D. S. Andrade, Ryan S. Ramos, Njogu M. Kimani, Alberto Aragón-Muriel, Juan M. Álvarez-Caballero, Joaquín M. Campos, Cleydson B. R. Santos

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Finding potential inhibitors from phytochemicals against nucleoprotein of crimean congo fever virus using in silico approach by Muhammad Ramzan, Sajid Mahmood, Adnan Amjad, Mohsin Javed, Ammar Zidan, Ali Bahadur, Shahid Iqbal, Muhammad Saad, Namrah Zaka, Shazia Khurshid, Nasser S. Awwad, Hala A. Ibrahium, Toheed Akhter

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Pharmacological evaluation of physcion as a TRPV1 inhibitor with multimodal analgesic efficacy in experimental pain models by Hanbin Chen, Guanghong Li, Lin Deng, Shuli Li, Songqiang Huang, Simon Ming-Yuen Lee, Xiaowei Nie, Jin-Song Bian

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Recent advances in AI-based toxicity prediction for drug discovery by Hyundo Lee, Jisan Kim, Ji-Woon Kim, Yoonji Lee, Yoonji Lee

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