Zobrazeno 1 - 10 of 221 pro vyhledávání: '"VIRTUAL high-throughput screening (Drug development)"'
1
Akademický článek
Protein language models are performant in structure-free virtual screening.
Autor: Lam, Hilbert Yuen In1,2 (AUTHOR), Guan, Jia Sheng1 (AUTHOR), Ong, Xing Er2 (AUTHOR), Pincket, Robbe3 (AUTHOR), Mu, Yuguang1,2 (AUTHOR) ygmu@ntu.edu.sg
Publikováno v: Briefings in Bioinformatics. Nov2024, Vol. 25 Issue 6, p1-13. 13p.
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2
Akademický článek
Utilizing machine learning-based QSAR model to overcome standalone consensus docking limitation in beta-lactamase inhibitors screening: a proof-of-concept study.
Autor: Pitakbut, Thanet1,2 (AUTHOR), Munkert, Jennifer1,3 (AUTHOR), Xi, Wenhui2 (AUTHOR), Wei, Yanjie2 (AUTHOR), Fuhrmann, Gregor1,3 (AUTHOR) gregor.fuhrmann@fau.de
Publikováno v: BMC Chemistry. 12/20/2024, Vol. 18 Issue 1, p1-16. 16p.
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3
Akademický článek
Docking‑based virtual screening of BRD4 (BD1) inhibitors: assessment of docking methods, scoring functions and in silico molecular properties.
Autor: Dong, Junmin1 (AUTHOR), Hao, Xiaohua1 (AUTHOR) hxh3949@bjsjth.cn
Publikováno v: BMC Chemistry. 12/18/2024, Vol. 18 Issue 1, p1-13. 13p.
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4
Akademický článek
Geometric Deep learning Prioritization and Validation of Cannabis Phytochemicals as Anti-HCV Non-nucleoside Direct-acting Inhibitors.
Autor: Charles, Ssemuyiga1,2 (AUTHOR) charles.ssemuyiga@kiu.ac.ug, Edgar, Mulumba Pius1,2 (AUTHOR)
Publikováno v: Biomedical Engineering & Computational Biology. 12/12/2024, p1-14. 14p.
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5
Akademický článek
In silico exploration of potent flavonoids for dengue therapeutics.
Autor: Phunyal, Anuraj1 (AUTHOR), Adhikari, Achyut1 (AUTHOR) achyutraj05@gmail.com, Adhikari Subin, Jhashanath2 (AUTHOR) achyutraj05@gmail.com
Publikováno v: PLoS ONE. 12/12/2024, Vol. 19 Issue 12, p1-18. 18p.
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8
Akademický článek
Searching for New Antibacterial Compounds Against Staphylococcus aureus : A Computational Study on the Binding Between FtsZ and FtsA.
Autor: Demesa-Castañeda, Alba V.1 (AUTHOR) 20134004567@alumnos.uaem.mx, Pérez, David J.2 (AUTHOR) dajavpg@gmail.com, Millán-Pacheco, César3 (AUTHOR) cmp@uaem.mx, Hernández-Mendoza, Armando1 (AUTHOR) ahm@uaem.mx, Razo-Hernández, Rodrigo Said1 (AUTHOR) rodrigo.razo@uaem.mx
Publikováno v: Drugs & Drug Candidates. Dec2024, Vol. 3 Issue 4, p751-773. 23p.
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9
Akademický článek
QSAR Modeling and Biological Testing of Some 15-LOX Inhibitors in a Series of Homo- and Heterocyclic Compounds.
Autor: Khairullina, Veronika1 (AUTHOR) khajrullinavr@uust.ru, Martynova, Yuliya1 (AUTHOR) ziminyus@uust.ru, Kanevsky, Matvey2 (AUTHOR) matvejkanev@mail.ru, Kanevskaya, Irina3 (AUTHOR) irinastrashilina@mail.ru, Zimin, Yurii1 (AUTHOR) leomaxcer@gmail.com, Maksimov, Leonid1 (AUTHOR)
Publikováno v: Molecules. Dec2024, Vol. 29 Issue 23, p5540. 21p.
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10
Akademický článek
Discovery of Non-Peptide GLP-1 Positive Allosteric Modulators from Natural Products: Virtual Screening, Molecular Dynamics, ADMET Profiling, Repurposing, and Chemical Scaffolds Identification.
Autor: Gomaa, Mohamed S.1 (AUTHOR) msalturki@iau.edu.sa, Alturki, Mansour S.1 (AUTHOR) nztawfeeq@iau.edu.sa, Tawfeeq, Nada1 (AUTHOR) ahalkhzem@iau.edu.sa, Hussein, Dania A.2 (AUTHOR) dahussein@iau.edu.sa, Pottoo, Faheem H.2 (AUTHOR) fhpottoo@iau.edu.sa, Al Khzem, Abdulaziz H.1 (AUTHOR) mskausar@iau.edu.sa, Sarafroz, Mohammad1 (AUTHOR), Abubshait, Samar3 (AUTHOR) sabubshait@iau.edu.sa
Publikováno v: Pharmaceutics. Dec2024, Vol. 16 Issue 12, p1607. 31p.
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