Evaluation of high performance computing platforms for drug discovery by Guinés D. Guerrero

Subjects: “…virtual screening…”
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Probabilistic Approach for Virtual Screening Based on Multiple Pharmacophores by Timur I. Madzhidov, Assima Rakhimbekova, Alina Kutlushuna, Pavel Polishchuk

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Discovery of Novel IDH1 Inhibitor Through Comparative Structure-Based Virtual Screening by Yuwei Wang, Yuwei Wang, Shuai Tang, Huanling Lai, Ruyi Jin, Xu Long, Na Li, Yuping Tang, Hui Guo, Xiaojun Yao, Elaine Lai-Han Leung

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Drug Repurposing for Influenza Virus Polymerase Acidic (PA) Endonuclease Inhibitor by Xin Meng, Ye Wang

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Pharmacophore-Based Screening for the Successful Identification of Bio-Active Natural Products by Thierry Langer, Christian Laggner, Judith M. Rollinger, Hermann Stuppner

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In silico virtual screening for the identification of novel inhibitors against dihydrodipicolinate reductase (DapB) of Mycobacterium tuberculosis, a key enzyme of diaminopimelate p... by Nupur Angrish, Neha Lalwani, Garima Khare

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Development and Validation of a Docking-Based Virtual Screening Platform for the Identification of New Lactate Dehydrogenase Inhibitors by Carlotta Granchi, Alice Capecchi, Gianluca Del Frate, Adriano Martinelli, Marco Macchia, Filippo Minutolo, Tiziano Tuccinardi

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USRCAT: real-time ultrafast shape recognition with pharmacophoric constraints by Schreyer Adrian M, Blundell Tom

Subjects: “…Virtual screening…”
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Drugging the Undruggable <i>Trypanosoma brucei</i> Monothiol Glutaredoxin 1 by Annagiulia Favaro, Giovanni Bolcato, Marcelo A. Comini, Stefano Moro, Massimo Bellanda, Mattia Sturlese

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Practical guidelines for the use of gradient boosting for molecular property prediction by Davide Boldini, Francesca Grisoni, Daniel Kuhn, Lukas Friedrich, Stephan A. Sieber

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New classes of potent heparanase inhibitors from ligand-based virtual screening by Daniele Pala, Laura Scalvini, Gian Marco Elisi, Alessio Lodola, Marco Mor, Gilberto Spadoni, Fabiana F. Ferrara, Emiliano Pavoni, Giuseppe Roscilli, Ferdinando M. Milazzo, Gianfranco Battistuzzi, Silvia Rivara, Giuseppe Giannini

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Editorial: Cheminformatics Approaches in Drug Discovery for Neglected Tropical Diseases by Luciana Scotti, Eugene Muratov, Eugene Muratov, Alejandro Speck-Planche, Marcus T. Scotti

Subjects: “…ligand-based virtual screening…”
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Virtual and In Vitro Screening of Natural Products Identifies Indole and Benzene Derivatives as Inhibitors of SARS-CoV-2 Main Protease (M^pro) by Dony Ang, Riley Kendall, Hagop S. Atamian

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Combination of Docking-Based and Pharmacophore-Based Virtual Screening Identifies Novel Agonists That Target the Urotensin Receptor by Na Li, Lin Yin, Xi Chen, Jiamin Shang, Meidai Liang, Li Gao, Guifen Qiang, Jie Xia, Guanhua Du, Xiuying Yang

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In Silico Screening of DNA Gyrase B Potent Flavonoids for the Treatment of Clostridium difficile Infection from PhytoHub Database by Kanika Verma, Panupong Mahalapbutr, Utid Suriya, Tuanjai Somboon, Thitinan Aiebchun, Liyi Shi, Phornphimon Maitarad, Thanyada Rungrotmongkol

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Finding small molecular compounds to decrease trimethylamine oxide levels in atherosclerosis by virtual screening by Luo Jiaxin, Zhang Aoqi, Yao Yuan, Yuan Jun

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Tuning gradient boosting for imbalanced bioassay modelling with custom loss functions by Davide Boldini, Lukas Friedrich, Daniel Kuhn, Stephan A. Sieber

Subjects: “…Virtual screening…”
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In silico identification of potential inhibitors of acyl carrier protein reductase and acetyl CoA carboxylase of Plasmodium falciparum in antimalarial therapy by Elliasu Y. Salifu, James Abugri, James Abugri, Issahaku A. Rashid, Festus Osei, Joseph Atia Ayariga

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Virtual screening of anticancer activity of chalcones and pyrazolines as potential EGFR, VEGFR, and cytochrome P450 inhibitors by Hesti Lina Wiraswati, M. Hasan Bashari, Nayla Majeda Alfarafisa, Ilma Fauziah Ma’ruf, Eti Nurwening Sholikhah, Tutik Dwi Wahyuningsih, Pamungkas Bagus Satriyo, Mustofa, Denny Satria, Ema Damayanti

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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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