Results 31 to 40 of about 2,795,372 (389)
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
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
semanticscholar +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
semanticscholar +1 more source
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
A Novel Scoring Based Distributed Protein Docking Application to Improve Enrichment [PDF]
, 2015 Molecular docking is a computational technique which predicts the binding energy and the preferred binding mode of a ligand to a protein target. Virtual screening is a tool which uses docking to investigate large chemical libraries to identify ligands ...
Merrill, Stephen +4 more
core +2 more sources
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
semanticscholar +1 more source
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
semanticscholar +1 more source
A Ligand-Based Virtual Screening Method Using Direct Quantification of Generalization Ability
Molecules, 2019 Machine learning plays an important role in ligand-based virtual screening. However, conventional machine learning approaches tend to be inefficient when dealing with such problems where the data are imbalanced and features describing the chemical ...
Weixing Dai, Dianjing Guo
doaj +1 more source
Accelerating high-throughput virtual screening through molecular pool-based active learning [PDF]
Chemical Science, 2020 Structure-based virtual screening is an important tool in early stage drug discovery that scores the interactions between a target protein and candidate ligands.
David E. Graff +2 more
semanticscholar +1 more source