Past, present, and future perspectives on computer-aided drug design methodologies
The application of computational approaches in drug discovery has been consolidated in
the last decades. These families of techniques are usually grouped under the common …
the last decades. These families of techniques are usually grouped under the common …
Characterizing the ligand-binding affinity toward SARS-CoV-2 Mpro via physics-and knowledge-based approaches
Computational approaches, including physics-and knowledge-based methods, have
commonly been used to determine the ligand-binding affinity toward SARS-CoV-2 main …
commonly been used to determine the ligand-binding affinity toward SARS-CoV-2 main …
Benchmark of popular free energy approaches revealing the inhibitors binding to SARS-CoV-2 Mpro
The COVID-19 pandemic has killed millions of people worldwide since its outbreak in
December 2019. The pandemic is caused by the SARS-CoV-2 virus whose main protease …
December 2019. The pandemic is caused by the SARS-CoV-2 virus whose main protease …
De novo design and bioactivity prediction of SARS-CoV-2 main protease inhibitors using recurrent neural network-based transfer learning
MVS Santana, FP Silva-Jr - BMC chemistry, 2021 - Springer
The global pandemic of coronavirus disease (COVID-19) caused by SARS-CoV-2 (severe
acute respiratory syndrome coronavirus 2) created a rush to discover drug candidates …
acute respiratory syndrome coronavirus 2) created a rush to discover drug candidates …
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 …
Binding mechanism of inhibitors to SARS-CoV-2 main protease deciphered by multiple replica molecular dynamics simulations
S Liang, X Liu, S Zhang, M Li, Q Zhang… - Physical Chemistry …, 2022 - pubs.rsc.org
The outbreak caused by SARS-CoV-2 has received extensive worldwide attention. As the
main protease (Mpro) in SARS-CoV-2 has no human homologues, it is feasible to reduce …
main protease (Mpro) in SARS-CoV-2 has no human homologues, it is feasible to reduce …
Improving ligand‐ranking of AutoDock Vina by changing the empirical parameters
Abstract AutoDock Vina (Vina) achieved a very high docking‐success rate,, but give a rather
low correlation coefficient,, for binding affinity with respect to experiments. This low …
low correlation coefficient,, for binding affinity with respect to experiments. This low …
Insights into the binding and covalent inhibition mechanism of PF-07321332 to SARS-CoV-2 M pro
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been causing the
COVID-19 pandemic, resulting in several million deaths being reported. Numerous …
COVID-19 pandemic, resulting in several million deaths being reported. Numerous …
New Halogenated Compounds from Halimeda macroloba Seaweed with Potential Inhibitory Activity against Malaria
Malaria is one of the most important infectious diseases worldwide. The causative of the
most severe forms of malaria, Plasmodium falciparum, has developed resistances against …
most severe forms of malaria, Plasmodium falciparum, has developed resistances against …
Searching for potential inhibitors of SARS-COV-2 main protease using supervised learning and perturbation calculations
Inhibiting the biological activity of SARS-CoV-2 Mpro can prevent viral replication. In this
context, a hybrid approach using knowledge-and physics-based methods was proposed to …
context, a hybrid approach using knowledge-and physics-based methods was proposed to …