Isabella Glenn

This study uses library docking to identify subtype-selective CB2 receptor ligands, finding improved hit rates and affinities with larger libraries and structure-based optimization.

The paper identifies phospholipidosis as a common artifact in antiviral drug repurposing and introduces a microplate-based assay to detect it, finding that 65% of tested drugs induce it.

This study identifies CNPY4 as a sphingolipid-binding protein that regulates sphingolipid levels and distribution, impacting cholesterol homeostasis and cellular signaling.

This paper describes the discovery of new coronavirus MPro inhibitors with improved pharmacokinetics, broad-spectrum antiviral activity, and superior in vivo efficacy compared to existing drugs.

This paper tests the impact of library size and testing scale on virtual screening by comparing results from 1.7 billion vs. 99 million molecule libraries against AmpC β-lactamase, finding improved hit rates and potency with larger libraries.

The paper uses structure-based virtual screening to identify novel CaSR PAMs with higher potency and reduced side effects compared to existing drugs.

The paper identifies docking artifacts in large library screens by rescoring top-ranked molecules with orthogonal methods, finding that 39 predicted cheaters failed experimental testing while 57% of plausible actives showed inhibition.

This study evaluates AlphaFold2 models for ligand discovery, finding they perform similarly to experimental structures despite conformational differences, and identify potent agonists for the 5-HT2A receptor.