Статті в журналах з теми "Virtual screening of compounds and experimental validation"
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Dai, Weixing, and Dianjing Guo. "A Ligand-Based Virtual Screening Method Using Direct Quantification of Generalization Ability." Molecules 24, no. 13 (June 30, 2019): 2414. http://dx.doi.org/10.3390/molecules24132414.
Повний текст джерелаDotolo, Serena, Carmen Cervellera, Maria Russo, Gian Luigi Russo, and Angelo Facchiano. "Virtual Screening of Natural Compounds as Potential PI3K-AKT1 Signaling Pathway Inhibitors and Experimental Validation." Molecules 26, no. 2 (January 18, 2021): 492. http://dx.doi.org/10.3390/molecules26020492.
Повний текст джерелаLewis, Stephanie N., Josep Bassaganya-Riera, and David R. Bevan. "Virtual Screening as a Technique for PPAR Modulator Discovery." PPAR Research 2010 (2010): 1–10. http://dx.doi.org/10.1155/2010/861238.
Повний текст джерелаFerreira, Letícia Tiburcio, Joyce V. B. Borba, José Teófilo Moreira-Filho, Aline Rimoldi, Carolina Horta Andrade, and Fabio Trindade Maranhão Costa. "QSAR-Based Virtual Screening of Natural Products Database for Identification of Potent Antimalarial Hits." Biomolecules 11, no. 3 (March 19, 2021): 459. http://dx.doi.org/10.3390/biom11030459.
Повний текст джерелаScarpino, Andrea, László Petri, Damijan Knez, Tímea Imre, Péter Ábrányi-Balogh, György G. Ferenczy, Stanislav Gobec, and György M. Keserű. "WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors." Journal of Computer-Aided Molecular Design 35, no. 2 (January 18, 2021): 223–44. http://dx.doi.org/10.1007/s10822-020-00371-5.
Повний текст джерелаRahman, A. S. M. Zisanur, Chengyou Liu, Hunter Sturm, Andrew M. Hogan, Rebecca Davis, Pingzhao Hu, and Silvia T. Cardona. "A machine learning model trained on a high-throughput antibacterial screen increases the hit rate of drug discovery." PLOS Computational Biology 18, no. 10 (October 13, 2022): e1010613. http://dx.doi.org/10.1371/journal.pcbi.1010613.
Повний текст джерелаJi, Xin, Zhensheng Wang, Qianqian Chen, Jingzhong Li, Heng Wang, Zenglei Wang, and Lan Yang. "In Silico and In Vitro Antimalarial Screening and Validation Targeting Plasmodium falciparum Plasmepsin V." Molecules 27, no. 9 (April 21, 2022): 2670. http://dx.doi.org/10.3390/molecules27092670.
Повний текст джерелаZhu, Hui, Yulin Zhang, Wei Li, and Niu Huang. "A Comprehensive Survey of Prospective Structure-Based Virtual Screening for Early Drug Discovery in the Past Fifteen Years." International Journal of Molecular Sciences 23, no. 24 (December 15, 2022): 15961. http://dx.doi.org/10.3390/ijms232415961.
Повний текст джерелаWang, Jing, Yu Jiang, Yingnan Wu, Hui Yu, Zhanli Wang, and Yuheng Ma. "Pharmacophore-Based Virtual Screening of Potential SARS-CoV-2 Main Protease Inhibitors from Library of Natural Products." Natural Product Communications 17, no. 12 (December 2022): 1934578X2211436. http://dx.doi.org/10.1177/1934578x221143635.
Повний текст джерелаBajusz, Dávid, Zsolt Bognár, Jessica Ebner, Florian Grebien, and György M. Keserű. "Discovery of a Non-Nucleoside SETD2 Methyltransferase Inhibitor against Acute Myeloid Leukemia." International Journal of Molecular Sciences 22, no. 18 (September 17, 2021): 10055. http://dx.doi.org/10.3390/ijms221810055.
Повний текст джерелаPonnusamy, Nirmaladevi, Rajasree Odumpatta, Pavithra Damodharan, and Mohanapriya Arumugam. "Computational investigation of marine bioactive compounds reveals frigocyclinone as a potent inhibitor of Kaposi’s Sarcoma Associated Herpesvirus (KSHV) targets." Biomedical & Pharmacology Journal 12, no. 3 (August 21, 2019): 1289–302. http://dx.doi.org/10.13005/bpj/1757.
Повний текст джерелаDoğan, Tunca, Ece Akhan Güzelcan, Marcus Baumann, Altay Koyas, Heval Atas, Ian R. Baxendale, Maria Martin, and Rengul Cetin-Atalay. "Protein domain-based prediction of drug/compound–target interactions and experimental validation on LIM kinases." PLOS Computational Biology 17, no. 11 (November 29, 2021): e1009171. http://dx.doi.org/10.1371/journal.pcbi.1009171.
Повний текст джерелаZhong, Cai, Jiali Ai, Yaxin Yang, Fangyuan Ma, and Wei Sun. "Small Molecular Drug Screening Based on Clinical Therapeutic Effect." Molecules 27, no. 15 (July 27, 2022): 4807. http://dx.doi.org/10.3390/molecules27154807.
Повний текст джерелаUrista, Diana V., Diego B. Carrué, Iago Otero, Sonia Arrasate, Viviana F. Quevedo-Tumailli, Marcos Gestal, Humbert González-Díaz, and Cristian R. Munteanu. "Prediction of Antimalarial Drug-Decorated Nanoparticle Delivery Systems with Random Forest Models." Biology 9, no. 8 (July 30, 2020): 198. http://dx.doi.org/10.3390/biology9080198.
Повний текст джерелаGlaser, Jens, Josh V. Vermaas, David M. Rogers, Jeff Larkin, Scott LeGrand, Swen Boehm, Matthew B. Baker, et al. "High-throughput virtual laboratory for drug discovery using massive datasets." International Journal of High Performance Computing Applications 35, no. 5 (March 23, 2021): 452–68. http://dx.doi.org/10.1177/10943420211001565.
Повний текст джерелаCruz-Vicente, Pedro, Ana M. Gonçalves, Octávio Ferreira, João A. Queiroz, Samuel Silvestre, Luís A. Passarinha, and Eugenia Gallardo. "Discovery of Small Molecules as Membrane-Bound Catechol-O-methyltransferase Inhibitors with Interest in Parkinson’s Disease: Pharmacophore Modeling, Molecular Docking and In Vitro Experimental Validation Studies." Pharmaceuticals 15, no. 1 (December 31, 2021): 51. http://dx.doi.org/10.3390/ph15010051.
Повний текст джерелаZhang, Xin, Hui Chen, Hui Lin, Ronglan Wen, and Fan Yang. "High-Throughput Screening and Molecular Dynamics Simulation of Natural Products for the Identification of Anticancer Agents against MCM7 Protein." Applied Bionics and Biomechanics 2022 (September 15, 2022): 1–12. http://dx.doi.org/10.1155/2022/8308192.
Повний текст джерелаChristie, Stephanie, Shashidhar Jatiani, Pei-Yu Kuo, Violetta Leshchenko, Abhijeet Kapoor, Paola Bisignano, Aneel Aggarwal, Marta Filizola, and Samir Parekh. "Inhibiting SOX11-DNA Interaction in Mantle Cell Lymphoma." Blood 128, no. 22 (December 2, 2016): 1840. http://dx.doi.org/10.1182/blood.v128.22.1840.1840.
Повний текст джерелаAdemuwagun, Ibitayo Abigail, Gbolahan Oladipupo Oduselu, Solomon Oladapo Rotimi, and Ezekiel Adebiyi. "Pharmacophore-Aided Virtual Screening and Molecular Dynamics Simulation Identifies TrkB Agonists for Treatment of CDKL5-Deficiency Disorders." Bioinformatics and Biology Insights 17 (January 2023): 117793222311582. http://dx.doi.org/10.1177/11779322231158254.
Повний текст джерелаCasañola-Martín, Gerardo M., Yovani Marrero-Ponce, Mahmud Tareq Hassan Khan, Francisco Torrens, Facundo Pérez-Giménez, and Antonio Rescigno. "Atom- and Bond-Based 2D TOMOCOMD-CARDD Approach and Ligand-Based Virtual Screening for the Drug Discovery of New Tyrosinase Inhibitors." Journal of Biomolecular Screening 13, no. 10 (November 17, 2008): 1014–24. http://dx.doi.org/10.1177/1087057108326078.
Повний текст джерелаGómez-Ganau, Sergi, Josefa Castillo, Andrés Cervantes, Jesus Vicente de Julián-Ortiz, and Rafael Gozalbes. "Computational Evaluation and In Vitro Validation of New Epidermal Growth Factor Receptor Inhibitors." Current Topics in Medicinal Chemistry 20, no. 18 (August 24, 2020): 1628–39. http://dx.doi.org/10.2174/1568026620666200603122726.
Повний текст джерелаAltharawi, Ali. "Targeting Toxoplasma gondii ME49 TgAPN2: A Bioinformatics Approach for Antiparasitic Drug Discovery." Molecules 28, no. 7 (April 3, 2023): 3186. http://dx.doi.org/10.3390/molecules28073186.
Повний текст джерелаBhojwani, Heena R., and Urmila J. Joshi. "Homology Modelling, Docking-based Virtual Screening, ADME Properties, and Molecular Dynamics Simulation for Identification of Probable Type II Inhibitors of AXL Kinase." Letters in Drug Design & Discovery 19, no. 3 (March 2022): 214–41. http://dx.doi.org/10.2174/1570180818666211004102043.
Повний текст джерелаBhojwani, Heena R., and Urmila J. Joshi. "Homology Modelling, Docking-based Virtual Screening, ADME Properties, and Molecular Dynamics Simulation for Identification of Probable Type II Inhibitors of AXL Kinase." Letters in Drug Design & Discovery 19, no. 3 (March 2022): 214–41. http://dx.doi.org/10.2174/1570180818666211004102043.
Повний текст джерелаDhasmana, Anupam, Vivek K. Kashyap, Swati Dhasmana, Sudhir Kotnala, Shafiul Haque, Ghulam Md Ashraf, Meena Jaggi, Murali M. Yallapu, and Subhash C. Chauhan. "Neutralization of SARS-CoV-2 Spike Protein via Natural Compounds: A Multilayered High Throughput Virtual Screening Approach." Current Pharmaceutical Design 26, no. 41 (December 12, 2020): 5300–5309. http://dx.doi.org/10.2174/1381612826999200820162937.
Повний текст джерелаAlturki, Norah A., Mutaib M. Mashraqi, Ahmad Alzamami, Youssef S. Alghamdi, Afaf A. Alharthi, Saeed A. Asiri, Shaban Ahmad, and Saleh Alshamrani. "In-Silico Screening and Molecular Dynamics Simulation of Drug Bank Experimental Compounds against SARS-CoV-2." Molecules 27, no. 14 (July 8, 2022): 4391. http://dx.doi.org/10.3390/molecules27144391.
Повний текст джерелаModanwal, Shristi, Vishal Mugetia, and Nidhi Mishra. "In silico screening of potential drug against MDR genes (PfCRT/PfMDR1) responsible for Malaria." Research Journal of Chemistry and Environment 26, no. 11 (October 25, 2022): 76–100. http://dx.doi.org/10.25303/2611rjce0760100.
Повний текст джерелаFaheem, Muhammad, and Syed Babar Jamal. "Identification of Zika Virus NS5 Novel Inhibitors through Virtual Screening and Docking Studies." Life and Science 1, no. 1 (February 13, 2020): 5. http://dx.doi.org/10.37185/lns.1.1.42.
Повний текст джерелаSzal, Tania, Shweta Singh Chauhan, Philipp Lewe, Fatima-Zahra Rachad, Marina Madre, Laura Paunina, Susanne Witt, Ramakrishnan Parthasarathi, and Björn Windshügel. "Efflux Pump-Binding 4(3-Aminocyclobutyl)Pyrimidin-2-Amines Are Colloidal Aggregators." Biomolecules 13, no. 6 (June 16, 2023): 1000. http://dx.doi.org/10.3390/biom13061000.
Повний текст джерелаMartins, Fábio G., André Melo, and Sérgio F. Sousa. "Identification of New Potential Inhibitors of Quorum Sensing through a Specialized Multi-Level Computational Approach." Molecules 26, no. 9 (April 29, 2021): 2600. http://dx.doi.org/10.3390/molecules26092600.
Повний текст джерелаScarano, Naomi, Elena Abbotto, Francesca Musumeci, Annalisa Salis, Chiara Brullo, Paola Fossa, Silvia Schenone, Santina Bruzzone, and Elena Cichero. "Virtual Screening Combined with Enzymatic Assays to Guide the Discovery of Novel SIRT2 Inhibitors." International Journal of Molecular Sciences 24, no. 11 (May 27, 2023): 9363. http://dx.doi.org/10.3390/ijms24119363.
Повний текст джерелаJabeen, Amara, Claire A. de March, Hiroaki Matsunami, and Shoba Ranganathan. "Machine Learning Assisted Approach for Finding Novel High Activity Agonists of Human Ectopic Olfactory Receptors." International Journal of Molecular Sciences 22, no. 21 (October 26, 2021): 11546. http://dx.doi.org/10.3390/ijms222111546.
Повний текст джерелаAlsaady, Isra M., Leena H. Bajrai, Thamir A. Alandijany, Hattan S. Gattan, Mai M. El-Daly, Sarah A. Altwaim, Rahaf T. Alqawas, Vivek Dhar Dwivedi, and Esam I. Azhar. "Cheminformatics Strategies Unlock Marburg Virus VP35 Inhibitors from Natural Compound Library." Viruses 15, no. 8 (August 15, 2023): 1739. http://dx.doi.org/10.3390/v15081739.
Повний текст джерелаFerreira, Glaucio Monteiro, Thales Kronenberger, Vinicius Gonçalves Maltarollo, Antti Poso, Fernando de Moura Gatti, Vitor Medeiros Almeida, Sandro Roberto Marana, et al. "Trypanosoma cruzi Sirtuin 2 as a Relevant Druggable Target: New Inhibitors Developed by Computer-Aided Drug Design." Pharmaceuticals 16, no. 3 (March 10, 2023): 428. http://dx.doi.org/10.3390/ph16030428.
Повний текст джерелаDi Stefano, Miriana, Salvatore Galati, Gabriella Ortore, Isabella Caligiuri, Flavio Rizzolio, Costanza Ceni, Simone Bertini, et al. "Machine Learning-Based Virtual Screening for the Identification of Cdk5 Inhibitors." International Journal of Molecular Sciences 23, no. 18 (September 13, 2022): 10653. http://dx.doi.org/10.3390/ijms231810653.
Повний текст джерелаS. Pai, K. Usha, Yadav D. Bodke, Suman Manandhar, and K. Sreedhara Ranganath Pai. "in silico-Based Virtual Screening and Molecular Docking Analysis of Phytochemicals obtained from Methanolic Extract of Cleome viscosa Linn. by GC-MS Method for its Anticancer Activity." Asian Journal of Chemistry 33, no. 12 (2021): 2943–52. http://dx.doi.org/10.14233/ajchem.2021.23384.
Повний текст джерелаBajrai, Leena H., Azzah S. Alharbi, Mai M. El-Day, Abrar G. Bafaraj, Vivek Dhar Dwivedi, and Esam I. Azhar. "Identification of Antiviral Compounds against Monkeypox Virus Profilin-like Protein A42R from Plantago lanceolata." Molecules 27, no. 22 (November 9, 2022): 7718. http://dx.doi.org/10.3390/molecules27227718.
Повний текст джерелаIslam, Md Ataul, Shovonlal Bhowmick, and Achintya Saha. "Identification of Selective Receptor Modulators Using Pharmacoinformatics Approaches for Therapeutic Application in Estrogen Therapy." International Journal of Quantitative Structure-Property Relationships 4, no. 2 (April 2019): 52–81. http://dx.doi.org/10.4018/ijqspr.2019040103.
Повний текст джерелаIslam, Md Ataul, V. P. Subramanyam Rallabandi, Sameer Mohammed, Sridhar Srinivasan, Sathishkumar Natarajan, Dawood Babu Dudekula та Junhyung Park. "Screening of β1- and β2-Adrenergic Receptor Modulators through Advanced Pharmacoinformatics and Machine Learning Approaches". International Journal of Molecular Sciences 22, № 20 (17 жовтня 2021): 11191. http://dx.doi.org/10.3390/ijms222011191.
Повний текст джерелаNasar, Nazeer Mohamed, Michael Samuel, Porkodi Jayaraman, Freeda Selva Sheela, and Natarajan Raman. "Virtual and in vitro, in vivo Screening of Transition Metal Complexes of N,N-Chelating Ligand: Experimental and Theoretical Investigations." Asian Journal of Chemistry 35, no. 3 (2023): 639–48. http://dx.doi.org/10.14233/ajchem.2023.27565.
Повний текст джерелаShahid, Fareena, Noreen, Roshan Ali, Syed Lal Badshah, Syed Babar Jamal, Riaz Ullah, Ahmed Bari, Hafiz Majid Mahmood, Muhammad Sohaib, and Siddique Akber Ansari. "Identification of Potential HCV Inhibitors Based on the Interaction of Epigallocatechin-3-Gallate with Viral Envelope Proteins." Molecules 26, no. 5 (February 26, 2021): 1257. http://dx.doi.org/10.3390/molecules26051257.
Повний текст джерелаBajrai, Leena Hussein, Aiah M. Khateb, Maha M. Alawi, Hashim R. Felemban, Anees A. Sindi, Vivek Dhar Dwivedi, and Esam Ibraheem Azhar. "Glycosylated Flavonoid Compounds as Potent CYP121 Inhibitors of Mycobacterium tuberculosis." Biomolecules 12, no. 10 (September 23, 2022): 1356. http://dx.doi.org/10.3390/biom12101356.
Повний текст джерелаFeng, Dongyan, Le Ren, Jiaqi Wu, Lingling Guo, Zhitao Han, Jingjing Yang, Wei Xie, et al. "Permethrin as a Potential Furin Inhibitor through a Novel Non-Competitive Allosteric Inhibition." Molecules 28, no. 4 (February 16, 2023): 1883. http://dx.doi.org/10.3390/molecules28041883.
Повний текст джерелаAfantitis, Antreas, Andreas Tsoumanis, and Georgia Melagraki. "Enalos Suite of Tools: Enhancing Cheminformatics and Nanoinfor - matics through KNIME." Current Medicinal Chemistry 27, no. 38 (November 12, 2020): 6523–35. http://dx.doi.org/10.2174/0929867327666200727114410.
Повний текст джерелаYang, Qiangzhen, Xuemin Jian, Ali Alamdar Shah Syed, Aamir Fahira, Chenxiang Zheng, Zijia Zhu, Ke Wang, et al. "Structural Comparison and Drug Screening of Spike Proteins of Ten SARS-CoV-2 Variants." Research 2022 (February 1, 2022): 1–20. http://dx.doi.org/10.34133/2022/9781758.
Повний текст джерелаAlam, Zenifer, Md Nazmul Islam Bappy, Abida Sultana, Fayeza Sadia Laskar, Kawsar Miah, Kazi Md Ali Zinnah, and Sudeb Saha. "In-Silico Exploration of Plant Metabolites as Potential Remedies of Norovirus." Advances in Virology 2022 (October 20, 2022): 1–13. http://dx.doi.org/10.1155/2022/8905962.
Повний текст джерелаAmbrose, Jenifer Mallavarpu, Malathi Kullappan, Shankargouda Patil, Khalid J. Alzahrani, Hamsa Jameel Banjer, Fadi S. I. Qashqari, A. Thirumal Raj, et al. "Plant-Derived Antiviral Compounds as Potential Entry Inhibitors against Spike Protein of SARS-CoV-2 Wild-Type and Delta Variant: An Integrative in SilicoApproach." Molecules 27, no. 6 (March 8, 2022): 1773. http://dx.doi.org/10.3390/molecules27061773.
Повний текст джерелаLu, Pinyi, Raquel Hontecillas, Monica Viladomiu, Mireia Pedragosa, Adri Carbo, David Bevan, Stephanie Lewis, and Josep Bassaganya-Riera. "Immunomodulatory actions of lanthionine synthetase C-like protein 2-based drugs (165.9)." Journal of Immunology 188, no. 1_Supplement (May 1, 2012): 165.9. http://dx.doi.org/10.4049/jimmunol.188.supp.165.9.
Повний текст джерелаMa, Chongyang, Mengpei Zhao, Yuqiong Du, Shuang Jin, Xiaoyi Wu, Haiyan Zou, Qiuyun Zhang, and Lianyin Gao. "Network Pharmacology-Based Study on the Molecular Biological Mechanism of Action for Qingdu Decoction against Chronic Liver Injury." Evidence-Based Complementary and Alternative Medicine 2021 (March 3, 2021): 1–12. http://dx.doi.org/10.1155/2021/6661667.
Повний текст джерелаKarkoutly, Omar, Anupam Dhasmana, Kyle Doxtater, Sudhir Kotnala, Kristopher Ezell, Sophia Leslie, Adithya Anilkumar, Samantha Lopez, Subhash Chauhan, and Manish Tripathi. "Abstract 3357: Identification and validation of novel molecular inhibitors from the DrugBank drug library." Cancer Research 82, no. 12_Supplement (June 15, 2022): 3357. http://dx.doi.org/10.1158/1538-7445.am2022-3357.
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