Structural conservation of antibiotic interaction with ribosomes
H Paternoga, C Crowe-McAuliffe, LV Bock… - Nature structural & …, 2023 - nature.com
The ribosome is a major target for clinically used antibiotics, but multidrug resistant
pathogenic bacteria are making our current arsenal of antimicrobials obsolete. Here we …
pathogenic bacteria are making our current arsenal of antimicrobials obsolete. Here we …
Artificial intelligence and machine learning for lead-to-candidate decision-making and beyond
D McNair - Annual review of pharmacology and toxicology, 2023 - annualreviews.org
The use of artificial intelligence (AI) and machine learning (ML) in pharmaceutical research
and development has to date focused on research: target identification; docking-, fragment …
and development has to date focused on research: target identification; docking-, fragment …
Detecting the first hydration shell structure around biomolecules at interfaces
D Konstantinovsky, EA Perets, T Santiago… - ACS Central …, 2022 - ACS Publications
Understanding the role of water in biological processes remains a central challenge in the
life sciences. Water structures in hydration shells of biomolecules are difficult to study in situ …
life sciences. Water structures in hydration shells of biomolecules are difficult to study in situ …
Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3. 1] aza-amides
Methyl groups can have profound effects in drug discovery but the underlying mechanisms
are diverse and incompletely understood. Here we report the stereospecific effect of a …
are diverse and incompletely understood. Here we report the stereospecific effect of a …
Identification of ligand-specific G-protein coupled receptor states and prediction of downstream efficacy via data-driven modeling
O Fleetwood, L Delemotte - Biophysical Journal, 2021 - cell.com
G protein-coupled receptors (GPCRs) shift between inactive non-signalling states and active
signalling states, to which intracellular binding partners can bind. Extracellular binding of …
signalling states, to which intracellular binding partners can bind. Extracellular binding of …
Alchemical Free Energy Calculations on Membrane-Associated Proteins
Membrane proteins have diverse functions within cells and are well-established drug
targets. The advances in membrane protein structural biology have revealed drug and lipid …
targets. The advances in membrane protein structural biology have revealed drug and lipid …
Water Networks Repopulate Protein–Ligand Interfaces with Temperature
TR Stachowski, M Vanarotti, J Seetharaman… - Angewandte …, 2022 - Wiley Online Library
High‐resolution crystal structures highlight the importance of water networks in protein–
ligand interactions. However, as these are typically determined at cryogenic temperature …
ligand interactions. However, as these are typically determined at cryogenic temperature …
New paradigms in purinergic receptor ligand discovery
The discovery and clinical implementation of modulators of adenosine, P2Y and P2X
receptors (comprising nineteen subtypes) have progressed dramatically in∼ 50 years since …
receptors (comprising nineteen subtypes) have progressed dramatically in∼ 50 years since …
[HTML][HTML] Ginger ring compounds as an inhibitor of spike binding protein of alpha, beta, gamma and delta variants of SARS-CoV-2: An in-silico study
The available drugs against coronavirus disease 2019 (COVOD-19), caused by severe
acute respiratory syndrome coronavirus 2 (SARS-CoV-2), are limited. This study aimed to …
acute respiratory syndrome coronavirus 2 (SARS-CoV-2), are limited. This study aimed to …
Profound changes in functional structure and dynamics of serum albumin in children with nephrotic syndrome: an exploratory research study
HH Haeri, J Eisermann, H Schimm… - Journal of Medicinal …, 2023 - ACS Publications
Patients with nephrotic syndrome (NS) suffer from urinary loss of albumin. As a cause,
previous studies focused on the glomerular filter rather than analyzing the molecular …
previous studies focused on the glomerular filter rather than analyzing the molecular …