Haste makes waste: a critical review of docking‐based virtual screening in drug repurposing for SARS‐CoV‐2 main protease (M‐pro) inhibition
G Macip, P Garcia‐Segura… - Medicinal Research …, 2022 - Wiley Online Library
This review makes a critical evaluation of 61 peer‐reviewed manuscripts that use a docking
step in a virtual screening (VS) protocol to predict SARS‐CoV‐2 M‐pro (M‐pro) inhibitors in …
step in a virtual screening (VS) protocol to predict SARS‐CoV‐2 M‐pro (M‐pro) inhibitors in …
IUPAC Top Ten Emerging Technologies in Chemistry 2022: Discover the innovations that will transform energy, health, and materials science, to tackle the most …
F Gomollón-Bel - Chemistry International, 2022 - degruyter.com
In 2019, IUPAC launched the “Top Ten Emerging Technologies in Chemistry Initiative.” This
project, nowadays consolidated and recognised by experts worldwide, highlights the value …
project, nowadays consolidated and recognised by experts worldwide, highlights the value …
Nanoscale chemical reaction exploration with a quantum magnifying glass
Nanoscopic systems exhibit diverse molecular substructures by which they facilitate specific
functions. Theoretical models of them, which aim at describing, understanding, and …
functions. Theoretical models of them, which aim at describing, understanding, and …
Discovery of SARS-CoV-2 M pro peptide inhibitors from modelling substrate and ligand binding
The main protease (Mpro) of SARS-CoV-2 is central to viral maturation and is a promising
drug target, but little is known about structural aspects of how it binds to its 11 natural …
drug target, but little is known about structural aspects of how it binds to its 11 natural …
Accelerating COVID-19 research using molecular dynamics simulation
The COVID-19 pandemic has emerged as a global medico-socio-economic disaster. Given
the lack of effective therapeutics against SARS-CoV-2, scientists are racing to disseminate …
the lack of effective therapeutics against SARS-CoV-2, scientists are racing to disseminate …
Benchmarking the ability of common docking programs to correctly reproduce and score binding modes in SARS-CoV-2 protease Mpro
The coronavirus SARS-CoV-2 main protease, Mpro, is conserved among coronaviruses with
no human homolog and has therefore attracted significant attention as an enzyme drug …
no human homolog and has therefore attracted significant attention as an enzyme drug …
Bioinformatics and the metaverse: are we ready?
S Taylor, S Soneji - Frontiers in Bioinformatics, 2022 - frontiersin.org
COVID-19 forced humanity to think about new ways of working globally without physically
being present with other people, and eXtended Reality (XR) systems (defined as Virtual …
being present with other people, and eXtended Reality (XR) systems (defined as Virtual …
State of the art of molecular visualization in immersive virtual environments
Visualization plays a crucial role in molecular and structural biology. It has been successfully
applied to a variety of tasks, including structural analysis and interactive drug design. While …
applied to a variety of tasks, including structural analysis and interactive drug design. While …
YASARA model–interactive molecular modeling from two dimensions to virtual realities
K Ozvoldik, T Stockner, E Krieger - Journal of Chemical …, 2023 - ACS Publications
The industry's transition from three-dimensional (3D) glasses to virtual reality (VR) headsets
has left modelers stranded without hardware supply, since walking around and waving arms …
has left modelers stranded without hardware supply, since walking around and waving arms …
Lead discovery of SARS-CoV-2 main protease inhibitors through covalent docking-based virtual screening
G Amendola, R Ettari, S Previti, C Di Chio… - Journal of Chemical …, 2021 - ACS Publications
During almost all 2020, coronavirus disease 2019 (COVID-19) pandemic has constituted the
major risk for the worldwide health and economy, propelling unprecedented efforts to …
major risk for the worldwide health and economy, propelling unprecedented efforts to …