[HTML][HTML] Protein Data Bank: from two epidemics to the global pandemic to mRNA vaccines and Paxlovid
SK Burley - Current Opinion in Structural Biology, 2025 - Elsevier
Structural biologists and the open-access Protein Data Bank (PDB) played decisive roles in
combating the COVID-19 pandemic. Global biostructure data were turned into global …
combating the COVID-19 pandemic. Global biostructure data were turned into global …
Are protein–ligand docking programs good enough to predict experimental poses of noncovalent ligands bound to the SARS-CoV-2 main protease?
A Llop-Peiró, G Macip, S Garcia-Vallvé, G Pujadas - Drug Discovery Today, 2024 - Elsevier
Hundreds of virtual screening (VS) studies have targeted the severe acute respiratory
syndrome-coronavirus 2 (SARS-CoV-2) main protease (M-pro) to identify small molecules …
syndrome-coronavirus 2 (SARS-CoV-2) main protease (M-pro) to identify small molecules …
In silico screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations
The Critical Assessment of Computational Hit-Finding Experiments (CACHE) Challenge
series is focused on identifying small molecule inhibitors of protein targets using …
series is focused on identifying small molecule inhibitors of protein targets using …
Application of established computational techniques to identify potential SARS-CoV-2 Nsp14-MTase inhibitors in low data regimes
AK Nigam, MFD Hurley, F Li, E Konkoľová, M Klíma… - Digital …, 2024 - pubs.rsc.org
The COVID-19 pandemic, caused by the SARS-CoV-2 virus, has led to significant global
morbidity and mortality. A crucial viral protein, the non-structural protein 14 (nsp14) …
morbidity and mortality. A crucial viral protein, the non-structural protein 14 (nsp14) …
[PDF][PDF] Potent and selective inhibitory effect of 4-aminoquinoline derivatives on SARS-CoV-2 replication
N Glanzmann, TKF Oliveira, VC de Souza… - … Medicines & Omics, 2024 - researchgate.net
The global coronavirus disease 2019 (COVID-19) pandemic, caused by the highly infectious
severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), had resulted in significant …
severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), had resulted in significant …
Multimodal Contrastive Learning for Drug Discovery/submitted by Philipp Seidl
P Seidl - 2024 - epub.jku.at
In pursuit of advancing global health, and resilience against evolving health threats like
pandemics and antimicrobial resistance, drug discovery remains imperative. Efficient drug …
pandemics and antimicrobial resistance, drug discovery remains imperative. Efficient drug …
[PDF][PDF] Computational Approaches in Drug Design
E Gutkin - 2024 - kilthub.cmu.edu
Drug design is a complex multistage process of finding novel compounds for treatment of a
certain disease based on the knowledge of a biological target. Due to high failure rates …
certain disease based on the knowledge of a biological target. Due to high failure rates …