Artículos de revistas sobre el tema "Virtual screening of compounds and experimental validation"
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Dai, Weixing y Dianjing Guo. "A Ligand-Based Virtual Screening Method Using Direct Quantification of Generalization Ability". Molecules 24, n.º 13 (30 de junio de 2019): 2414. http://dx.doi.org/10.3390/molecules24132414.
Texto completoDotolo, Serena, Carmen Cervellera, Maria Russo, Gian Luigi Russo y Angelo Facchiano. "Virtual Screening of Natural Compounds as Potential PI3K-AKT1 Signaling Pathway Inhibitors and Experimental Validation". Molecules 26, n.º 2 (18 de enero de 2021): 492. http://dx.doi.org/10.3390/molecules26020492.
Texto completoLewis, Stephanie N., Josep Bassaganya-Riera y 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.
Texto completoFerreira, Letícia Tiburcio, Joyce V. B. Borba, José Teófilo Moreira-Filho, Aline Rimoldi, Carolina Horta Andrade y Fabio Trindade Maranhão Costa. "QSAR-Based Virtual Screening of Natural Products Database for Identification of Potent Antimalarial Hits". Biomolecules 11, n.º 3 (19 de marzo de 2021): 459. http://dx.doi.org/10.3390/biom11030459.
Texto completoScarpino, Andrea, László Petri, Damijan Knez, Tímea Imre, Péter Ábrányi-Balogh, György G. Ferenczy, Stanislav Gobec y György M. Keserű. "WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors". Journal of Computer-Aided Molecular Design 35, n.º 2 (18 de enero de 2021): 223–44. http://dx.doi.org/10.1007/s10822-020-00371-5.
Texto completoRahman, A. S. M. Zisanur, Chengyou Liu, Hunter Sturm, Andrew M. Hogan, Rebecca Davis, Pingzhao Hu y 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, n.º 10 (13 de octubre de 2022): e1010613. http://dx.doi.org/10.1371/journal.pcbi.1010613.
Texto completoJi, Xin, Zhensheng Wang, Qianqian Chen, Jingzhong Li, Heng Wang, Zenglei Wang y Lan Yang. "In Silico and In Vitro Antimalarial Screening and Validation Targeting Plasmodium falciparum Plasmepsin V". Molecules 27, n.º 9 (21 de abril de 2022): 2670. http://dx.doi.org/10.3390/molecules27092670.
Texto completoZhu, Hui, Yulin Zhang, Wei Li y 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, n.º 24 (15 de diciembre de 2022): 15961. http://dx.doi.org/10.3390/ijms232415961.
Texto completoWang, Jing, Yu Jiang, Yingnan Wu, Hui Yu, Zhanli Wang y Yuheng Ma. "Pharmacophore-Based Virtual Screening of Potential SARS-CoV-2 Main Protease Inhibitors from Library of Natural Products". Natural Product Communications 17, n.º 12 (diciembre de 2022): 1934578X2211436. http://dx.doi.org/10.1177/1934578x221143635.
Texto completoBajusz, Dávid, Zsolt Bognár, Jessica Ebner, Florian Grebien y György M. Keserű. "Discovery of a Non-Nucleoside SETD2 Methyltransferase Inhibitor against Acute Myeloid Leukemia". International Journal of Molecular Sciences 22, n.º 18 (17 de septiembre de 2021): 10055. http://dx.doi.org/10.3390/ijms221810055.
Texto completoPonnusamy, Nirmaladevi, Rajasree Odumpatta, Pavithra Damodharan y 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, n.º 3 (21 de agosto de 2019): 1289–302. http://dx.doi.org/10.13005/bpj/1757.
Texto completoDoğan, Tunca, Ece Akhan Güzelcan, Marcus Baumann, Altay Koyas, Heval Atas, Ian R. Baxendale, Maria Martin y Rengul Cetin-Atalay. "Protein domain-based prediction of drug/compound–target interactions and experimental validation on LIM kinases". PLOS Computational Biology 17, n.º 11 (29 de noviembre de 2021): e1009171. http://dx.doi.org/10.1371/journal.pcbi.1009171.
Texto completoZhong, Cai, Jiali Ai, Yaxin Yang, Fangyuan Ma y Wei Sun. "Small Molecular Drug Screening Based on Clinical Therapeutic Effect". Molecules 27, n.º 15 (27 de julio de 2022): 4807. http://dx.doi.org/10.3390/molecules27154807.
Texto completoUrista, Diana V., Diego B. Carrué, Iago Otero, Sonia Arrasate, Viviana F. Quevedo-Tumailli, Marcos Gestal, Humbert González-Díaz y Cristian R. Munteanu. "Prediction of Antimalarial Drug-Decorated Nanoparticle Delivery Systems with Random Forest Models". Biology 9, n.º 8 (30 de julio de 2020): 198. http://dx.doi.org/10.3390/biology9080198.
Texto completoGlaser, 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, n.º 5 (23 de marzo de 2021): 452–68. http://dx.doi.org/10.1177/10943420211001565.
Texto completoCruz-Vicente, Pedro, Ana M. Gonçalves, Octávio Ferreira, João A. Queiroz, Samuel Silvestre, Luís A. Passarinha y 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, n.º 1 (31 de diciembre de 2021): 51. http://dx.doi.org/10.3390/ph15010051.
Texto completoZhang, Xin, Hui Chen, Hui Lin, Ronglan Wen y 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 (15 de septiembre de 2022): 1–12. http://dx.doi.org/10.1155/2022/8308192.
Texto completoChristie, Stephanie, Shashidhar Jatiani, Pei-Yu Kuo, Violetta Leshchenko, Abhijeet Kapoor, Paola Bisignano, Aneel Aggarwal, Marta Filizola y Samir Parekh. "Inhibiting SOX11-DNA Interaction in Mantle Cell Lymphoma". Blood 128, n.º 22 (2 de diciembre de 2016): 1840. http://dx.doi.org/10.1182/blood.v128.22.1840.1840.
Texto completoAdemuwagun, Ibitayo Abigail, Gbolahan Oladipupo Oduselu, Solomon Oladapo Rotimi y Ezekiel Adebiyi. "Pharmacophore-Aided Virtual Screening and Molecular Dynamics Simulation Identifies TrkB Agonists for Treatment of CDKL5-Deficiency Disorders". Bioinformatics and Biology Insights 17 (enero de 2023): 117793222311582. http://dx.doi.org/10.1177/11779322231158254.
Texto completoCasañola-Martín, Gerardo M., Yovani Marrero-Ponce, Mahmud Tareq Hassan Khan, Francisco Torrens, Facundo Pérez-Giménez y 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, n.º 10 (17 de noviembre de 2008): 1014–24. http://dx.doi.org/10.1177/1087057108326078.
Texto completoGómez-Ganau, Sergi, Josefa Castillo, Andrés Cervantes, Jesus Vicente de Julián-Ortiz y Rafael Gozalbes. "Computational Evaluation and In Vitro Validation of New Epidermal Growth Factor Receptor Inhibitors". Current Topics in Medicinal Chemistry 20, n.º 18 (24 de agosto de 2020): 1628–39. http://dx.doi.org/10.2174/1568026620666200603122726.
Texto completoAltharawi, Ali. "Targeting Toxoplasma gondii ME49 TgAPN2: A Bioinformatics Approach for Antiparasitic Drug Discovery". Molecules 28, n.º 7 (3 de abril de 2023): 3186. http://dx.doi.org/10.3390/molecules28073186.
Texto completoBhojwani, Heena R. y 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, n.º 3 (marzo de 2022): 214–41. http://dx.doi.org/10.2174/1570180818666211004102043.
Texto completoBhojwani, Heena R. y 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, n.º 3 (marzo de 2022): 214–41. http://dx.doi.org/10.2174/1570180818666211004102043.
Texto completoDhasmana, Anupam, Vivek K. Kashyap, Swati Dhasmana, Sudhir Kotnala, Shafiul Haque, Ghulam Md Ashraf, Meena Jaggi, Murali M. Yallapu y Subhash C. Chauhan. "Neutralization of SARS-CoV-2 Spike Protein via Natural Compounds: A Multilayered High Throughput Virtual Screening Approach". Current Pharmaceutical Design 26, n.º 41 (12 de diciembre de 2020): 5300–5309. http://dx.doi.org/10.2174/1381612826999200820162937.
Texto completoAlturki, Norah A., Mutaib M. Mashraqi, Ahmad Alzamami, Youssef S. Alghamdi, Afaf A. Alharthi, Saeed A. Asiri, Shaban Ahmad y Saleh Alshamrani. "In-Silico Screening and Molecular Dynamics Simulation of Drug Bank Experimental Compounds against SARS-CoV-2". Molecules 27, n.º 14 (8 de julio de 2022): 4391. http://dx.doi.org/10.3390/molecules27144391.
Texto completoModanwal, Shristi, Vishal Mugetia y Nidhi Mishra. "In silico screening of potential drug against MDR genes (PfCRT/PfMDR1) responsible for Malaria". Research Journal of Chemistry and Environment 26, n.º 11 (25 de octubre de 2022): 76–100. http://dx.doi.org/10.25303/2611rjce0760100.
Texto completoFaheem, Muhammad y Syed Babar Jamal. "Identification of Zika Virus NS5 Novel Inhibitors through Virtual Screening and Docking Studies". Life and Science 1, n.º 1 (13 de febrero de 2020): 5. http://dx.doi.org/10.37185/lns.1.1.42.
Texto completoSzal, Tania, Shweta Singh Chauhan, Philipp Lewe, Fatima-Zahra Rachad, Marina Madre, Laura Paunina, Susanne Witt, Ramakrishnan Parthasarathi y Björn Windshügel. "Efflux Pump-Binding 4(3-Aminocyclobutyl)Pyrimidin-2-Amines Are Colloidal Aggregators". Biomolecules 13, n.º 6 (16 de junio de 2023): 1000. http://dx.doi.org/10.3390/biom13061000.
Texto completoMartins, Fábio G., André Melo y Sérgio F. Sousa. "Identification of New Potential Inhibitors of Quorum Sensing through a Specialized Multi-Level Computational Approach". Molecules 26, n.º 9 (29 de abril de 2021): 2600. http://dx.doi.org/10.3390/molecules26092600.
Texto completoScarano, Naomi, Elena Abbotto, Francesca Musumeci, Annalisa Salis, Chiara Brullo, Paola Fossa, Silvia Schenone, Santina Bruzzone y Elena Cichero. "Virtual Screening Combined with Enzymatic Assays to Guide the Discovery of Novel SIRT2 Inhibitors". International Journal of Molecular Sciences 24, n.º 11 (27 de mayo de 2023): 9363. http://dx.doi.org/10.3390/ijms24119363.
Texto completoJabeen, Amara, Claire A. de March, Hiroaki Matsunami y Shoba Ranganathan. "Machine Learning Assisted Approach for Finding Novel High Activity Agonists of Human Ectopic Olfactory Receptors". International Journal of Molecular Sciences 22, n.º 21 (26 de octubre de 2021): 11546. http://dx.doi.org/10.3390/ijms222111546.
Texto completoAlsaady, Isra M., Leena H. Bajrai, Thamir A. Alandijany, Hattan S. Gattan, Mai M. El-Daly, Sarah A. Altwaim, Rahaf T. Alqawas, Vivek Dhar Dwivedi y Esam I. Azhar. "Cheminformatics Strategies Unlock Marburg Virus VP35 Inhibitors from Natural Compound Library". Viruses 15, n.º 8 (15 de agosto de 2023): 1739. http://dx.doi.org/10.3390/v15081739.
Texto completoFerreira, 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, n.º 3 (10 de marzo de 2023): 428. http://dx.doi.org/10.3390/ph16030428.
Texto completoDi 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, n.º 18 (13 de septiembre de 2022): 10653. http://dx.doi.org/10.3390/ijms231810653.
Texto completoS. Pai, K. Usha, Yadav D. Bodke, Suman Manandhar y 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, n.º 12 (2021): 2943–52. http://dx.doi.org/10.14233/ajchem.2021.23384.
Texto completoBajrai, Leena H., Azzah S. Alharbi, Mai M. El-Day, Abrar G. Bafaraj, Vivek Dhar Dwivedi y Esam I. Azhar. "Identification of Antiviral Compounds against Monkeypox Virus Profilin-like Protein A42R from Plantago lanceolata". Molecules 27, n.º 22 (9 de noviembre de 2022): 7718. http://dx.doi.org/10.3390/molecules27227718.
Texto completoIslam, Md Ataul, Shovonlal Bhowmick y Achintya Saha. "Identification of Selective Receptor Modulators Using Pharmacoinformatics Approaches for Therapeutic Application in Estrogen Therapy". International Journal of Quantitative Structure-Property Relationships 4, n.º 2 (abril de 2019): 52–81. http://dx.doi.org/10.4018/ijqspr.2019040103.
Texto completoIslam, Md Ataul, V. P. Subramanyam Rallabandi, Sameer Mohammed, Sridhar Srinivasan, Sathishkumar Natarajan, Dawood Babu Dudekula y Junhyung Park. "Screening of β1- and β2-Adrenergic Receptor Modulators through Advanced Pharmacoinformatics and Machine Learning Approaches". International Journal of Molecular Sciences 22, n.º 20 (17 de octubre de 2021): 11191. http://dx.doi.org/10.3390/ijms222011191.
Texto completoNasar, Nazeer Mohamed, Michael Samuel, Porkodi Jayaraman, Freeda Selva Sheela y 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, n.º 3 (2023): 639–48. http://dx.doi.org/10.14233/ajchem.2023.27565.
Texto completoShahid, Fareena, Noreen, Roshan Ali, Syed Lal Badshah, Syed Babar Jamal, Riaz Ullah, Ahmed Bari, Hafiz Majid Mahmood, Muhammad Sohaib y Siddique Akber Ansari. "Identification of Potential HCV Inhibitors Based on the Interaction of Epigallocatechin-3-Gallate with Viral Envelope Proteins". Molecules 26, n.º 5 (26 de febrero de 2021): 1257. http://dx.doi.org/10.3390/molecules26051257.
Texto completoBajrai, Leena Hussein, Aiah M. Khateb, Maha M. Alawi, Hashim R. Felemban, Anees A. Sindi, Vivek Dhar Dwivedi y Esam Ibraheem Azhar. "Glycosylated Flavonoid Compounds as Potent CYP121 Inhibitors of Mycobacterium tuberculosis". Biomolecules 12, n.º 10 (23 de septiembre de 2022): 1356. http://dx.doi.org/10.3390/biom12101356.
Texto completoFeng, 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, n.º 4 (16 de febrero de 2023): 1883. http://dx.doi.org/10.3390/molecules28041883.
Texto completoAfantitis, Antreas, Andreas Tsoumanis y Georgia Melagraki. "Enalos Suite of Tools: Enhancing Cheminformatics and Nanoinfor - matics through KNIME". Current Medicinal Chemistry 27, n.º 38 (12 de noviembre de 2020): 6523–35. http://dx.doi.org/10.2174/0929867327666200727114410.
Texto completoYang, 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 (1 de febrero de 2022): 1–20. http://dx.doi.org/10.34133/2022/9781758.
Texto completoAlam, Zenifer, Md Nazmul Islam Bappy, Abida Sultana, Fayeza Sadia Laskar, Kawsar Miah, Kazi Md Ali Zinnah y Sudeb Saha. "In-Silico Exploration of Plant Metabolites as Potential Remedies of Norovirus". Advances in Virology 2022 (20 de octubre de 2022): 1–13. http://dx.doi.org/10.1155/2022/8905962.
Texto completoAmbrose, 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, n.º 6 (8 de marzo de 2022): 1773. http://dx.doi.org/10.3390/molecules27061773.
Texto completoLu, Pinyi, Raquel Hontecillas, Monica Viladomiu, Mireia Pedragosa, Adri Carbo, David Bevan, Stephanie Lewis y Josep Bassaganya-Riera. "Immunomodulatory actions of lanthionine synthetase C-like protein 2-based drugs (165.9)". Journal of Immunology 188, n.º 1_Supplement (1 de mayo de 2012): 165.9. http://dx.doi.org/10.4049/jimmunol.188.supp.165.9.
Texto completoMa, Chongyang, Mengpei Zhao, Yuqiong Du, Shuang Jin, Xiaoyi Wu, Haiyan Zou, Qiuyun Zhang y 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 (3 de marzo de 2021): 1–12. http://dx.doi.org/10.1155/2021/6661667.
Texto completoKarkoutly, Omar, Anupam Dhasmana, Kyle Doxtater, Sudhir Kotnala, Kristopher Ezell, Sophia Leslie, Adithya Anilkumar, Samantha Lopez, Subhash Chauhan y Manish Tripathi. "Abstract 3357: Identification and validation of novel molecular inhibitors from the DrugBank drug library". Cancer Research 82, n.º 12_Supplement (15 de junio de 2022): 3357. http://dx.doi.org/10.1158/1538-7445.am2022-3357.
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