Perspective on the current state-of-the-art of quantum computing for drug discovery applications
Computational chemistry is an essential tool in the pharmaceutical industry. Quantum
computing is a fast evolving technology that promises to completely shift the computational …
computing is a fast evolving technology that promises to completely shift the computational …
[HTML][HTML] A guide to in silico drug design
Y Chang, BA Hawkins, JJ Du, PW Groundwater… - Pharmaceutics, 2023 - mdpi.com
The drug discovery process is a rocky path that is full of challenges, with the result that very
few candidates progress from hit compound to a commercially available product, often due …
few candidates progress from hit compound to a commercially available product, often due …
Mutations on RBD of SARS-CoV-2 Omicron variant result in stronger binding to human ACE2 receptor
The COVID-19 pandemic caused by the SARS-CoV-2 virus has led to more than 270 million
infections and 5.3 million of deaths worldwide. Several major variants of SARS-CoV-2 have …
infections and 5.3 million of deaths worldwide. Several major variants of SARS-CoV-2 have …
Insights into distinct signaling profiles of the µOR activated by diverse agonists
Drugs targeting the μ-opioid receptor (μOR) are the most effective analgesics available but
are also associated with fatal respiratory depression through a pathway that remains …
are also associated with fatal respiratory depression through a pathway that remains …
Remdesivir is a direct-acting antiviral that inhibits RNA-dependent RNA polymerase from severe acute respiratory syndrome coronavirus 2 with high potency
CJ Gordon, EP Tchesnokov, E Woolner… - Journal of Biological …, 2020 - ASBMB
Effective treatments for coronavirus disease 2019 (COVID-19) are urgently needed to control
this current pandemic, caused by severe acute respiratory syndrome coronavirus 2 (SARS …
this current pandemic, caused by severe acute respiratory syndrome coronavirus 2 (SARS …
Molecular mechanism of biased signaling at the kappa opioid receptor
The κ-opioid receptor (KOR) has emerged as an attractive drug target for pain management
without addiction, and biased signaling through particular pathways of KOR may be key to …
without addiction, and biased signaling through particular pathways of KOR may be key to …
NAD+ cleavage activity by animal and plant TIR domains in cell death pathways
SARM1 (sterile alpha and TIR motif containing 1) is responsible for depletion of
nicotinamide adenine dinucleotide in its oxidized form (NAD+) during Wallerian …
nicotinamide adenine dinucleotide in its oxidized form (NAD+) during Wallerian …
Widespread exposure to SARS-CoV-2 in wildlife communities
Pervasive SARS-CoV-2 infections in humans have led to multiple transmission events to
animals. While SARS-CoV-2 has a potential broad wildlife host range, most documented …
animals. While SARS-CoV-2 has a potential broad wildlife host range, most documented …
[HTML][HTML] Structure and mechanism of the SGLT family of glucose transporters
Glucose is a primary energy source in living cells. The discovery in 1960s that a sodium
gradient powers the active uptake of glucose in the intestine heralded the concept of a …
gradient powers the active uptake of glucose in the intestine heralded the concept of a …
[HTML][HTML] DPP9 sequesters the C terminus of NLRP1 to repress inflammasome activation
Nucleotide-binding domain and leucine-rich repeat pyrin-domain containing protein 1
(NLRP1) is an inflammasome sensor that mediates the activation of caspase-1 to induce …
(NLRP1) is an inflammasome sensor that mediates the activation of caspase-1 to induce …