Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding by Thomas E. Hadfield, Jack Scantlebury, Charlotte M. Deane

Subjects: “…Structure-based virtual screening…”
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Computational and Experimental Drug Repurposing of FDA-Approved Compounds Targeting the Cannabinoid Receptor CB1 by Emanuele Criscuolo, Maria Laura De Sciscio, Angela De Cristofaro, Catalin Nicoara, Mauro Maccarrone, Filomena Fezza

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OPTIMIZING STRUCTURE-BASED VIRTUAL SCREENING PROTOCOL TO IDENTIFY PHYTOCHEMICALS AS CYCLOOXYGENASE-2 INHIBITORS by Enade Perdana Istyastono

Subjects: “…Structure-based virtual screening (SBVS)…”
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Discovering a novel dual specificity tyrosine-phosphorylation-regulated kinase 1A (DYRK1A) inhibitor and its impact on tau phosphorylation and amyloid-β formation by Huang-Ju Tu, Min-Wu Chao, Cheng-Chung Lee, Chao-Shiang Peng, Yi-Wen Wu, Tony Eight Lin, Yu-Wei Chang, Shih-Chung Yen, Kai-Cheng Hsu, Shiow-Lin Pan, Wei-Chun HuangFu

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PyPLIF-ASSISTED REDOCKING INDOMETHACIN-(R)-ALPHA-ETHYL-ETHANOLAMIDE INTO CYCLOOXYGENASE-1 by Muhammad Radifar, Nunung Yuniarti, Enade Perdana Istyastono

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Investigation of New Orexin 2 Receptor Modulators Using <i>In Silico</i> and In Vitro Methods by Jana Janockova, Rafael Dolezal, Eugenie Nepovimova, Tereza Kobrlova, Marketa Benkova, Kamil Kuca, Jan Konecny, Eva Mezeiova, Michaela Melikova, Vendula Hepnarova, Avi Ring, Ondrej Soukup, Jan Korabecny

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Rational Drug Design for Pseudomonas aeruginosa PqsA Enzyme: An in silico Guided Study to Block Biofilm Formation by Bilal Shaker, Sajjad Ahmad, Thi Duc Thai, Seong-il Eyun, Dokyun Na

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Natural Products Extracted from Fungal Species as New Potential Anti-Cancer Drugs: A Structure-Based Drug Repurposing Approach Targeting HDAC7 by Annalisa Maruca, Roberta Rocca, Raffaella Catalano, Francesco Mesiti, Giosuè Costa, Delia Lanzillotta, Alessandro Salatino, Francesco Ortuso, Francesco Trapasso, Stefano Alcaro, Anna Artese

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An Efficient Implementation of the Nwat-MMGBSA Method to Rescore Docking Results in Medium-Throughput Virtual Screenings by Irene Maffucci, Xiao Hu, Valentina Fumagalli, Alessandro Contini

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Industry-scale application and evaluation of deep learning for drug target prediction by Noé Sturm, Andreas Mayr, Thanh Le Van, Vladimir Chupakhin, Hugo Ceulemans, Joerg Wegner, Jose-Felipe Golib-Dzib, Nina Jeliazkova, Yves Vandriessche, Stanislav Böhm, Vojtech Cima, Jan Martinovic, Nigel Greene, Tom Vander Aa, Thomas J. Ashby, Sepp Hochreiter, Ola Engkvist, Günter Klambauer, Hongming Chen

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Multi-stage structure-based virtual screening approach combining 3D pharmacophore, docking and molecular dynamic simulation towards the identification of potential selective PARP-1... by Mahmoud A. El Hassab, Wagdy M. Eldehna, Ghaneya S. Hassan, Sahar M. Abou-Seri

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Targeting PrfA from Listeria monocytogenes: A computational drug repurposing approach by Xabier Arias-Moreno

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In Silico Screening of Multi-Domain Targeted Inhibitors for PTK6: A Strategy Integrating Drug Repurposing and Consensus Docking by Yujing Zhou, Ming Wah Wong

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Virtual Screening and ADMET Prediction to Uncover the Potency of Flavonoids from Genus <i>Erythrina</i> as Antibacterial Agent through Inhibition of Bacterial ATPase DNA Gyrase B by Abd. Wahid Rizaldi Akili, Ari Hardianto, Jalifah Latip, Afri Permana, Tati Herlina

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A Shortcut from Genome to Drug: The Employment of Bioinformatic Tools to Find New Targets for Gastric Cancer Treatment by Daiane M. S. Brito, Odnan G. Lima, Felipe P. Mesquita, Emerson L. da Silva, Maria E. A. de Moraes, Rommel M. R. Burbano, Raquel C. Montenegro, Pedro F. N. Souza

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Discovery and biological evaluation of novel CARM1/HDAC2 dual-targeting inhibitors with anti-prostate cancer agents by Sudong Liang, Yifei Geng, Miao-Miao Niu, Yan Zhang, Weiping He, Jindong Li, Li Yang, Zhen Xu

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Discovery of potent STAT3 inhibitors using structure-based virtual screening, molecular dynamic simulation, and biological evaluation by Weifeng Liu, Zhijie Chu, Cheng Yang, Tianbao Yang, Yanhui Yang, Haigang Wu, Junjun Sun

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Identification of novel drug targets for Helicobacter pylori: structure-based virtual screening of potential inhibitors against DAH7PS protein involved in the shikimate pathway by Narjes Noori Goodarzi, Narjes Noori Goodarzi, Mahshid Khazani Asforooshani, Mahshid Khazani Asforooshani, Behzad Shahbazi, Nayereh Rezaie Rahimi, Nayereh Rezaie Rahimi, Farzad Badmasti

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In silico studies of natural product-like caffeine derivatives as potential MAO-B inhibitors/AA2AR antagonists for the treatment of Parkinson's disease by Boulaamane Yassir, Ibrahim Mahmoud A. A., Britel Mohammed Reda, Maurady Amal

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Structure-based characterization of novel TRPV5 inhibitors by Taylor ET Hughes, John Smith Del Rosario, Abhijeet Kapoor, Aysenur Torun Yazici, Yevgen Yudin, Edwin C Fluck III, Marta Filizola, Tibor Rohacs, Vera Y Moiseenkova-Bell

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