NMR as a “gold standard” method in drug design and discovery
Studying disease models at the molecular level is vital for drug development in order to
improve treatment and prevent a wide range of human pathologies. Microbial infections are …
improve treatment and prevent a wide range of human pathologies. Microbial infections are …
Pathogen-associated gene discovery workflows for novel antivirulence therapeutic development
Novel therapeutics to manage bacterial infections are urgently needed as the impact and
prevalence of antimicrobial resistance (AMR) grows. Antivirulence therapeutics are an …
prevalence of antimicrobial resistance (AMR) grows. Antivirulence therapeutics are an …
Oligomeric remodeling by molecular glues revealed using native mass spectrometry and mass photometry
Molecular glues stabilize interactions between E3 ligases and novel substrates to promote
substrate degradation, thereby facilitating the inhibition of traditionally “undruggable” protein …
substrate degradation, thereby facilitating the inhibition of traditionally “undruggable” protein …
Applications of isothermal titration calorimetry in pure and applied research from 2016 to 2020
RJ Falconer, B Schuur… - Journal of Molecular …, 2021 - Wiley Online Library
The last 5 years have seen a series of advances in the application of isothermal titration
microcalorimetry (ITC) and interpretation of ITC data. ITC has played an invaluable role in …
microcalorimetry (ITC) and interpretation of ITC data. ITC has played an invaluable role in …
Machine learning assisted hit prioritization for high throughput screening in drug discovery
Efficient prioritization of bioactive compounds from high throughput screening campaigns is
a fundamental challenge for accelerating drug development efforts. In this study, we present …
a fundamental challenge for accelerating drug development efforts. In this study, we present …
Synergy between machine learning and natural products cheminformatics: Application to the lead discovery of anthraquinone derivatives
Cheminformatics utilizing machine learning (ML) techniques have opened up a new horizon
in drug discovery. This is owing to vast chemical space expansion with rocketing numbers of …
in drug discovery. This is owing to vast chemical space expansion with rocketing numbers of …
[HTML][HTML] Homology modeling, de Novo design of ligands, and molecular docking identify potential inhibitors of leishmania donovani 24-sterol methyltransferase
The therapeutic challenges pertaining to leishmaniasis due to reported chemoresistance
and toxicity, necessitates the need to explore novel pathways to identify plausible inhibitory …
and toxicity, necessitates the need to explore novel pathways to identify plausible inhibitory …
Natural compounds as non-nucleoside inhibitors of Zika virus polymerase through integration of in silico and in vitro approaches
Although the past epidemic of Zika virus (ZIKV) resulted in severe neurological
consequences for infected infants and adults, there are still no approved drugs to treat ZIKV …
consequences for infected infants and adults, there are still no approved drugs to treat ZIKV …
Optimizing drug discovery for snakebite envenoming via a high-throughput phospholipase A2 screening platform
LO Albulescu, A Westhorpe, RH Clare… - Frontiers in …, 2024 - frontiersin.org
Snakebite envenoming is a neglected tropical disease that causes as many as 1.8 million
envenomings and 140,000 deaths annually. To address treatment limitations that exist with …
envenomings and 140,000 deaths annually. To address treatment limitations that exist with …
Metal‐based antimicrobial strategies against intramacrophage Mycobacterium tuberculosis
TS Coelho, PCB Halicki, L Silva Jr… - Letters in Applied …, 2020 - academic.oup.com
The combinatorial chemistry has been an important tool for the development of new
strategies against the Mycobacterium tuberculosis. Therefore, we evaluated the …
strategies against the Mycobacterium tuberculosis. Therefore, we evaluated the …