نتائج البحث - "VIRTUAL high-throughput screening (Drug development)"

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Academic Journal

Protein language models are performant in structure-free virtual screening.

المؤلفون: Lam, Hilbert Yuen In^1,2 (AUTHOR), Guan, Jia Sheng¹ (AUTHOR), Ong, Xing Er² (AUTHOR), Pincket, Robbe³ (AUTHOR), Mu, Yuguang^1,2 (AUTHOR) ygmu@ntu.edu.sg

المصدر: Briefings in Bioinformatics. Nov2024, Vol. 25 Issue 6, p1-13. 13p.

مصطلحات موضوعية: VIRTUAL high-throughput screening (Drug development), COMPUTER-assisted drug design, LANGUAGE models, MOLECULAR graphs, PROTEIN models, DRUG design

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Academic Journal

Evaluating Natural Compounds as Inhibitors of Lipopolysaccharide Biosynthesis in Acinetobacter baumannii: A Comprehensive Method Employing Molecular Docking and Dynamics Simulations.

المؤلفون: Haryini, Sree¹ (AUTHOR) sreeharyini.s2024@vitstudent.ac.in, Rais, Affan² (AUTHOR) an.rais2023@vitstudent.ac.in, Gopikrishnan, Mohanraj¹ (AUTHOR) mohanrajgopirkishnan@gmail.com, Elavarasu, Santhosh Mudipalli¹ (AUTHOR) santhosh.me2024@vitstudent.ac.in, Thirumal Kumar, D.³ (AUTHOR) thirumal@maher.ac.in, Sasikumar, K.⁴ (AUTHOR) sasikumar.k@vit.ac.in, George Priya Doss, C.¹ (AUTHOR) georgepriyadoss@vit.ac.in

المصدر: Journal of Computational Biophysics & Chemistry. Jan2025, p1-24. 24p.

مصطلحات موضوعية: *VIRTUAL high-throughput screening (Drug development), *MOLECULAR dynamics, *GRAM-negative bacteria, *PROTEIN stability, *COMPLEX compounds, *ACINETOBACTER baumannii

3

Academic Journal

Allosteric activation of AMPK ADaM's site by structural analogs of Epigallocatechin and Galegine: computational molecular modeling investigation.

المؤلفون: Abdalla, Mohnad¹ (AUTHOR), Ogunlana, Abdeen Tunde^2,3 (AUTHOR), Akinboade, Modinat Wuraola³ (AUTHOR), Muraina, Ridwan Olajire³ (AUTHOR), Adeosun, Oyindamola Anthonia³ (AUTHOR), Okpasuo, Onyekachi Juliet⁴ (AUTHOR), Olaoba, Olamide Tosin^5,6 (AUTHOR), Alouffi, Abdulaziz⁷ (AUTHOR), Albutti, Aqel⁸ (AUTHOR), Kurdee, Zeyad⁹ (AUTHOR), AlAfaleq, Nouf Omar¹⁰ (AUTHOR), Fatoberu, Ajibola Hannah¹¹ (AUTHOR), Adelus, Temitope Isaac^3,5,6 (AUTHOR) tiadelusi@lautech.edu.ng

المصدر: In Silico Pharmacology. 1/30/2025, Vol. 13 Issue 1, p1-16. 16p.

مصطلحات موضوعية: *MOLECULAR biology, *VIRTUAL high-throughput screening (Drug development), *AMP-activated protein kinases, *DRUG discovery, *MOLECULAR dynamics

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4

Academic Journal

Therapeutic exploration potential of adenosine receptor antagonists through pharmacophore ligand-based modelling and pharmacokinetics studies against Parkinson disease.

المؤلفون: Ajala, Abduljelil¹ (AUTHOR) abdulajala39@gmail.com, Asipita, Otaru Habiba² (AUTHOR), Michael, Abatyough Terungwa³ (AUTHOR), Tajudeen, Murtala Taiwo⁴ (AUTHOR), Abdulganiyyu, Ibrahim A.⁵ (AUTHOR), Ramu, Ramith⁶ (AUTHOR)

المصدر: In Silico Pharmacology. 1/25/2025, Vol. 13 Issue 1, p1-13. 13p.

مصطلحات موضوعية: *VIRTUAL high-throughput screening (Drug development), *PARKINSON'S disease, *MEDICAL sciences, *MOLECULAR docking, *PHARMACOPHORE, *ADENOSINES

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5

Academic Journal

Structure-guided identification of mitogen-activated protein kinase-1 inhibitors towards anticancer therapeutics.

المؤلفون: Sulaimani, Md Nayab¹ (AUTHOR), Ahmed, Shazia² (AUTHOR), Anjum, Farah³ (AUTHOR), Mohammad, Taj¹ (AUTHOR), Shamsi, Anas⁴ (AUTHOR) anas.shamsi18@gmail.com, Dohare, Ravins¹ (AUTHOR) ravins@jmi.ac.in, Hassan, Md. Imtaiyaz¹ (AUTHOR) anas.shamsi18@gmail.com

المصدر: PLoS ONE. 1/24/2025, Vol. 20 Issue 1, p1-19. 19p.

مصطلحات موضوعية: *MITOGEN-activated protein kinases, *VIRTUAL high-throughput screening (Drug development), *ZINC compounds, *NATURAL selection, *PROTEOMICS

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6

Academic Journal

Single-cell profiling of SLC family transporters: uncovering the role of SLC7A1 in osteosarcoma.

المؤلفون: Liao, Yan^1,2 (AUTHOR), Chen, Junkai^1,2 (AUTHOR), Yao, Hao^1,2 (AUTHOR), Zheng, Ting³ (AUTHOR), Tu, Jian^1,2 (AUTHOR), Chen, Weidong^1,2 (AUTHOR), Guo, ZeHao^1,2 (AUTHOR), Zou, Yutong^1,2 (AUTHOR) zouyt23@mail2.sysu.edu.cn, Wen, Lili⁴ (AUTHOR) wenll@sysucc.org.cn, Xie, Xianbiao^1,2 (AUTHOR) xiexbiao@mail.sysu.edu.cn

المصدر: Journal of Translational Medicine. 1/22/2025, Vol. 23 Issue 1, p1-21. 21p.

مصطلحات موضوعية: *VIRTUAL high-throughput screening (Drug development), *MYELOID cells, *TUMORS in children, *TREATMENT effectiveness, *GENE expression

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7

Academic Journal

Enhancing HDAC Inhibitor Screening: Addressing Zinc Parameterization and Ligand Protonation in Docking Studies.

المؤلفون: Buccheri, Rocco¹ (AUTHOR), Coco, Alessandro¹ (AUTHOR), Pasquinucci, Lorella¹ (AUTHOR) rocco.buccheri@studium.unict.it, Amata, Emanuele¹ (AUTHOR), Marrazzo, Agostino¹ (AUTHOR), Rescifina, Antonio¹ (AUTHOR) arescifina@unict.it

المصدر: International Journal of Molecular Sciences. Jan2025, Vol. 26 Issue 2, p850. 12p.

مصطلحات موضوعية: *VIRTUAL high-throughput screening (Drug development), *HISTONE deacetylase inhibitors, *MOLECULAR docking, *LIGANDS (Biochemistry), *BINDING energy, *PROTON transfer reactions

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8

Academic Journal

Molecular Docking Studies and In Vitro Activity of Pancreatic Lipase Inhibitors from Yak Milk Cheese.

المؤلفون: Wang, Peng¹ (AUTHOR) wangpeng3335@163.com, Song, Xuemei¹ (AUTHOR), Liang, Qi¹ (AUTHOR) liangqi@gsau.edu.cn

المصدر: International Journal of Molecular Sciences. Jan2025, Vol. 26 Issue 2, p756. 19p.

مصطلحات موضوعية: *AMINO acid residues, *VIRTUAL high-throughput screening (Drug development), *MOLECULAR docking, *MOLECULAR dynamics, *LIPASE inhibitors

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9

Academic Journal

Optimization of SARS-CoV-2 M pro Inhibitors by a Structure-Based Multilevel Virtual Screening Method.

المؤلفون: Jing, Lanlan¹ (AUTHOR), Zhao, Fabao¹ (AUTHOR), Zheng, Lin¹ (AUTHOR), Meng, Bairu¹ (AUTHOR), Gao, Shenghua¹ (AUTHOR), Laporte, Manon² (AUTHOR), Jochmans, Dirk² (AUTHOR), De Jonghe, Steven³ (AUTHOR), Neyts, Johan² (AUTHOR), Zhan, Peng¹ (AUTHOR), Kang, Dongwei^1,4 (AUTHOR) kangdongwei@sdu.edu.cn, Liu, Xinyong^1,4 (AUTHOR) kangdongwei@sdu.edu.cn

المصدر: International Journal of Molecular Sciences. Jan2025, Vol. 26 Issue 2, p670. 19p.

مصطلحات موضوعية: *VIRTUAL high-throughput screening (Drug development), *MOLECULAR dynamics, *DRUG development, *SARS-CoV-2, *COVID-19

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10

Academic Journal

Structure-Based Discovery of MolPort-137: A Novel Autotaxin Inhibitor That Improves Paclitaxel Efficacy.

المؤلفون: Rai, Prateek^1,2 (AUTHOR) jt8p@mtmail.mtsu.edu, Clark, Christopher J.^1,2 (AUTHOR) cjc8g@mtmail.mtsu.edu, Kardam, Vandana³ (AUTHOR) vk935@snu.edu.in, Womack, Carl B.⁴ (AUTHOR) cbw4@mtmail.mtsu.edu, Thammathong, Joshua² (AUTHOR), Norman, Derek D.⁵ (AUTHOR) dnorman7@uthsc.edu, Tigyi, Gábor J.⁵ (AUTHOR) gtigyi@uthsc.edu, Bicker, Kevin^1,2 (AUTHOR) kevin.bicker@mtsu.edu, Weissmiller, April M.^1,4 (AUTHOR) april.weissmiller@mtsu.edu, Dubey, Kshatresh Dutta³ (AUTHOR) kshatresh.dubey@snu.edu.in, Banerjee, Souvik^1,2 (AUTHOR) kshatresh.dubey@snu.edu.in

المصدر: International Journal of Molecular Sciences. Jan2025, Vol. 26 Issue 2, p597. 20p.

مصطلحات موضوعية: *VIRTUAL high-throughput screening (Drug development), *AUTOTAXIN, *MOLECULAR dynamics, *MOLECULAR docking, *PHARMACOPHORE, *PACLITAXEL

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11

Academic Journal

One size does not fit all: revising traditional paradigms for assessing accuracy of QSAR models used for virtual screening.

المؤلفون: Wellnitz, James¹ (AUTHOR) jwellnitz@unc.edu, Jain, Sankalp² (AUTHOR) sankalp.jain@nih.gov, Hochuli, Joshua E.¹ (AUTHOR) jhochuli@live.unc.edu, Maxfield, Travis¹ (AUTHOR) tmaxfield@unc.edu, Muratov, Eugene N.¹ (AUTHOR) murik@email.unc.edu, Tropsha, Alexander¹ (AUTHOR) tropsha@email.unc.edu, Zakharov, Alexey V.² (AUTHOR) alexey.zakharov@nih.gov

المصدر: Journal of Cheminformatics. 1/16/2025, Vol. 17 Issue 1, p1-8. 8p.

مصطلحات موضوعية: *VIRTUAL high-throughput screening (Drug development), *HIGH throughput screening (Drug development), *DRUG discovery, *STRUCTURE-activity relationships, *QSAR models

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12

Academic Journal

Discovery of non-retinoid compounds that suppress the pathogenic effects of misfolded rhodopsin in a mouse model of retinitis pigmentosa.

المؤلفون: Ortega, Joseph T.¹ (AUTHOR), Gallagher, Jacklyn M.^2,3 (AUTHOR), McKee, Andrew G.³ (AUTHOR), Tang, Yidan⁴ (AUTHOR), Carmena-Bargueňo, Miguel⁵ (AUTHOR), Azam, Maria¹ (AUTHOR), Pashandi, Zaiddodine¹ (AUTHOR), Golczak, Marcin¹ (AUTHOR), Meiler, Jens^4,6,7 (AUTHOR), Pérez-Sánchez, Horacio⁵ (AUTHOR), Schlebach, Jonathan P.² (AUTHOR), Jastrzebska, Beata¹ (AUTHOR) bxj27@case.edu

المصدر: PLoS Biology. 1/14/2025, Vol. 23 Issue 1, p1-34. 34p.

مصطلحات موضوعية: *RETINITIS pigmentosa, *VIRTUAL high-throughput screening (Drug development), *RHODOPSIN, *LIGANDS (Biochemistry), *PROTEIN structure, *PHOTORECEPTORS

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13

Academic Journal

Structural Insights and Drug Repurposing of FDA-Approved Molecules against Human Agmatinase in Cancer Therapy.

المؤلفون: Khan, Zeeshan¹ (AUTHOR), Ikram, Saima¹ (AUTHOR), Ahmad, Jamshaid¹ (AUTHOR) jamshaidbiotech@yahoo.com, Rehman, Irshad Ur¹ (AUTHOR), Ahsan, Hina² (AUTHOR), Ullah, Amin³ (AUTHOR) Aminbiotech7@gmail.com, Alshaya, Dalal Sulaiman⁴ (AUTHOR), Fayad, Eman⁵ (AUTHOR), Hassan, Hesham M.⁶ (AUTHOR), Eldeen, Muhammad Alaa⁷ (AUTHOR)

المصدر: Journal of Computational Biophysics & Chemistry. Jan2025, p1-14. 14p.

مصطلحات موضوعية: *VIRTUAL high-throughput screening (Drug development), *MANGANESE enzymes, *HIGH throughput screening (Drug development), *DRUG repositioning, *CHEMICAL libraries, *ORNITHINE decarboxylase

الشركة/الكيان: UNITED States. Food & Drug Administration

14

Academic Journal

A Simple Machine Learning-Based Quantitative Structure–Activity Relationship Model for Predicting pIC 50 Inhibition Values of FLT3 Tyrosine Kinase.

المؤلفون: Alcázar, Jackson J.¹ (AUTHOR) jackson.alcazar@udd.cl, Sánchez, Ignacio¹ (AUTHOR), Merino, Cristian¹ (AUTHOR), Monasterio, Bruno¹ (AUTHOR), Sajuria, Gaspar¹ (AUTHOR), Miranda, Diego¹ (AUTHOR), Díaz, Felipe¹ (AUTHOR), Campodónico, Paola R.¹ (AUTHOR)

المصدر: Pharmaceuticals (14248247). Jan2025, Vol. 18 Issue 1, p96. 18p.

مصطلحات موضوعية: *COMPUTER-assisted drug design, *VIRTUAL high-throughput screening (Drug development), *ACUTE myeloid leukemia, *PROTEIN-tyrosine kinases, *DRUG design

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15

Academic Journal

Identification of Two Flavonoids as New and Safe Inhibitors of Kynurenine Aminotransferase II via Computational and In Vitro Study.

المؤلفون: Rebai, Redouane^1,2 (AUTHOR) redouane.rebai@univ-biskra.dz, Jasmin, Luc³ (AUTHOR) luc.jasmin@ucsf.edu, Boudah, Abdennacer² (AUTHOR)

المصدر: Pharmaceuticals (14248247). Jan2025, Vol. 18 Issue 1, p76. 18p.

مصطلحات موضوعية: *VIRTUAL high-throughput screening (Drug development), *BINDING energy, *MOLECULAR dynamics, *MOLECULAR docking, *CYTOTOXINS, *ALANINE aminotransferase

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16

Academic Journal

Repurposing FDA-Approved Drugs for Eumycetoma Treatment: Homology Modeling and Computational Screening of CYP51 Inhibitors.

المؤلفون: Mohamed, Magdi Awadalla¹ (AUTHOR) maelhussein@ju.edu.sa, Awadalla, Mohamed Khalid Alhaj² (AUTHOR) mkaawadalla@yahoo.com, Mohamed, Malik Suliman³ (AUTHOR) msmustafa@ju.edu.sa, Elsaman, Tilal¹ (AUTHOR) maelhussein@ju.edu.sa, Eltayib, Eyman Mohamed³ (AUTHOR) emeahmed@ju.edu.sa

المصدر: International Journal of Molecular Sciences. Jan2025, Vol. 26 Issue 1, p315. 22p.

مصطلحات موضوعية: *DRUG discovery, *VIRTUAL high-throughput screening (Drug development), *MOLECULAR dynamics, *NEGLECTED diseases, *MYCOSES, *ITRACONAZOLE, *ANTIFUNGAL agents

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17

Academic Journal

Development of Drug-Induced Gene Expression Ranking Analysis (DIGERA) and Its Application to Virtual Screening for Poly (ADP-Ribose) Polymerase 1 Inhibitor.

المؤلفون: Cho, Hyein¹ (AUTHOR), No, Kyoung Tai^1,2,3 (AUTHOR) ktno@yonsei.ac.kr, Lim, Hocheol² (AUTHOR) ktno@yonsei.ac.kr

المصدر: International Journal of Molecular Sciences. Jan2025, Vol. 26 Issue 1, p224. 24p.

مصطلحات موضوعية: *ENSEMBLE learning, *VIRTUAL high-throughput screening (Drug development), *DRUG discovery, *MEMBRANE permeability (Technology), *MACHINE learning, *POLY ADP ribose

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Academic Journal

Disrupting SARS-CoV-2 Spike Protein Activity: A Virtual Screening and Binding Assay Study.

المؤلفون: Queirós-Reis, Luís¹ (AUTHOR) up201205115@up.pt, Alvites, Rui^1,2,3,4 (AUTHOR) rmalvites@icbas.up.pt, Maurício, Ana Colette^1,2,3 (AUTHOR) acmauricio@icbas.up.pt, Brancale, Andrea⁵ (AUTHOR) andrea.brancale@vscht.cz, Bassetto, Marcella^6,7 (AUTHOR) bassettom1@cardiff.ac.uk, Mesquita, João R.^1,8 (AUTHOR) jrmesquita@icbas.up.pt

المصدر: International Journal of Molecular Sciences. Jan2025, Vol. 26 Issue 1, p151. 14p.

مصطلحات موضوعية: *SARS-CoV-2, *VIRTUAL high-throughput screening (Drug development), *FREE fatty acids, *BINDING site assay, *DRUG target

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19

Academic Journal

Discovery and Characterization of Two Selective Inhibitors for a Mu-Class Glutathione S-Transferase of 25 kDa from Taenia solium Using Computational and Bioinformatics Tools.

المؤلفون: Sánchez-Juárez, César¹ (AUTHOR) csj3140@xanum.uam.mx, Flores-López, Roberto^2,3 (AUTHOR) robertof@comunidad.unam.mx, Sánchez-Pérez, Lluvia de Carolina¹ (AUTHOR) lluvia_sanper@xanum.uam.mx, García-Gutiérrez, Ponciano¹ (AUTHOR) pgarcia@xanum.uam.mx, Jiménez, Lucía² (AUTHOR) lucia.jimenez@facmed.unam.mx, Landa, Abraham² (AUTHOR) landap@servidor.unam.mx, Zubillaga, Rafael A.¹ (AUTHOR) pgarcia@xanum.uam.mx

المصدر: Biomolecules (2218-273X). Jan2025, Vol. 15 Issue 1, p7. 17p.

مصطلحات موضوعية: *VIRTUAL high-throughput screening (Drug development), *CHEMICAL libraries, *TAENIA solium, *ANTIPARASITIC agents, *MOLECULAR dynamics, *GLUTATHIONE transferase

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20

Academic Journal

Virtual screening and molecular dynamics simulations identify repurposed drugs as potent inhibitors of Histone deacetylase 1: Implication in cancer therapeutics.

المؤلفون: Alrouji, Mohammed¹ (AUTHOR), Yasmin, Sabina² (AUTHOR), Alshammari, Mohammed S.³ (AUTHOR), Alhumaydhi, Fahad A.⁴ (AUTHOR), Sharaf, Sharaf E.⁵ (AUTHOR), Shahwan, Moyad^5,6,7 (AUTHOR), Shamsi, Anas⁷ (AUTHOR) anas.shamsi18@gmail.com

المصدر: PLoS ONE. 1/3/2025, Vol. 20 Issue 1, p1-17. 17p.

مصطلحات موضوعية: *VIRTUAL high-throughput screening (Drug development), *GENETIC regulation, *HISTONE deacetylase, *DRUG repositioning, *MOLECULAR dynamics

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