Geoffroy Bourquin
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View article: Measurement and prediction of small molecule retention by Gram-negative bacteria based on a large-scale LC/MS screen
Measurement and prediction of small molecule retention by Gram-negative bacteria based on a large-scale LC/MS screen Open
The challenge of assessing intracellular accumulation represents a major hurdle to the discovery of new antibiotics with Gram-negative activity. To address this, a high-throughput assay was developed to measure compound uptake and retentio…
View article: Accelerating the Hit-To-Lead Optimization of a SARS-CoV-2 Mpro Inhibitor Series by Combining High-Throughput Medicinal Chemistry and Computational Simulations
Accelerating the Hit-To-Lead Optimization of a SARS-CoV-2 Mpro Inhibitor Series by Combining High-Throughput Medicinal Chemistry and Computational Simulations Open
In this study, we performed the hit-to-lead optimization of a SARS-CoV-2 Mpro diazepane hit (identified by computational methods in a previous work) by combining computational simulations with high-throughput medicinal chemistry (HTMC). Le…
View article: Discovery of Galactopyranose‐1‐carboxamides as a New Class of Small, Novel, Potent, Selective, and Orally Active Galectin‐3 Inhibitors
Discovery of Galactopyranose‐1‐carboxamides as a New Class of Small, Novel, Potent, Selective, and Orally Active Galectin‐3 Inhibitors Open
Galectin‐3 (Gal‐3), a β‐galactoside‐binding lectin, is implicated in diverse cellular functions ranging from immune response modulation to tissue homeostasis. Notably, increased Gal‐3 expression has been linked to the progression of numero…
View article: Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches
Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches Open
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused a global pandemic of coronavirus disease (COVID-19) since its emergence in December 2019. As of January 2024, there has been over 774 million reported cases and 7 mill…
View article: Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket
Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket Open
To identify starting points for therapeutics targeting SARS-CoV-2, the Paul Scherrer Institute and Idorsia decided to collaboratively perform an X-ray crystallographic fragment screen against its main protease. Fragment-based screening was…
View article: Discovery and binding mode of small molecule inhibitors of the apo form of human TDO2
Discovery and binding mode of small molecule inhibitors of the apo form of human TDO2 Open
Tryptophan-2,3-dioxygenase (TDO2) and indoleamine-2,3-dioxygenase (IDO1) catalyze the conversion of L-tryptophan to N-formyl-kynurenine and play important roles in metabolism, inflammation, and tumor immune surveillance. Their enzymatic ac…
View article: Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket
Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket Open
To identify starting points for therapeutics targeting SARS-CoV-2, the Paul Scherrer Institute and Idorsia decided to collaboratively perform an X-ray crystallographic fragment screen against its main protease. Fragment-based screening was…