Results 31 to 40 of about 2,830,538 (390)
When Virtual Screening Yields Inactive Drugs: Dealing with False Theoretical Friends
ChemMedChem, 2022 The search of antivirals against SARS‐CoV‐2 in available libraries of compounds was initiated as soon as WHO announced that the coronavirus outbreak became a pandemic.
J. P. Cerón-Carrasco
semanticscholar +1 more source
Structure-Based Virtual Screening: From Classical to Artificial Intelligence
Frontiers in Chemistry, 2020 The drug development process is a major challenge in the pharmaceutical industry since it takes a substantial amount of time and money to move through all the phases of developing of a new drug.
Eduardo H. B. Maia +4 more
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Comprehensive Survey of Consensus Docking for High-Throughput Virtual Screening
Molecules, 2022 The rapid advances of 3D techniques for the structural determination of proteins and the development of numerous computational methods and strategies have led to identifying highly active compounds in computer drug design.
C. Blanes-Mira +5 more
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International Journal of Molecular Sciences, 2022 Structure-based virtual screening (SBVS), also known as molecular docking, has been increasingly applied to discover small-molecule ligands based on the protein structures in the early stage of drug discovery.
Huilin Zhu +3 more
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F1000Research, 2020 We prepared the three-dimensional model of the SARS-CoV-2 (aka 2019-nCoV) 3C-like protease (3CL pro) using the crystal structure of the highly similar (96% identity) ortholog from the SARS-CoV.
Yu Wai Chen, C. Yiu, Kwok‐yin Wong
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Discovery of METTL3 Small Molecule Inhibitors by Virtual Screening of Natural Products
Frontiers in Pharmacology, 2022 N6-Methyladenosine (m6A) is the most prevalent mRNA modification in mammalian cells that is mainly catalyzed by the methyltransferase complex of methyltransferase-like 3 and methyltransferase-like 14 (METTL3-METTL14).
Yue Du +6 more
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Ligand-based virtual screening using binary kernel discrimination [PDF]
, 2005 This paper discusses the use of a machine-learning technique called binary kernel discrimination (BKD) for virtual screening in drug- and pesticide-discovery programmes.
Beining Chen +14 more
core +1 more source
Inhibitors of Helicobacter pylori protease HtrA found by 'virtual ligand' screening combat bacterial invasion of epithelia. [PDF]
PLoS ONE, 2011 BackgroundThe human pathogen Helicobacter pylori (H. pylori) is a main cause for gastric inflammation and cancer. Increasing bacterial resistance against antibiotics demands for innovative strategies for therapeutic intervention.Methodology/principal ...
Martin Löwer +5 more
doaj +1 more source
Drugs repurposed for COVID-19 by virtual screening of 6,218 drugs and cell-based assay
Proceedings of the National Academy of Sciences of the United States of America, 2021 Significance Recent spread of SARS-CoV-2 has sparked significant health concerns of emerging infectious viruses. Drug repurposing is a tangible strategy for developing antiviral agents within a short period.
W. Jang +3 more
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Deep Learning in Virtual Screening: Recent Applications and Developments
International Journal of Molecular Sciences, 2021 Drug discovery is a cost and time-intensive process that is often assisted by computational methods, such as virtual screening, to speed up and guide the design of new compounds.
Talia B. Kimber +2 more
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