6 research outputs found
Binding free energy predictions of farnesoid X receptor (FXR) agonists using a linear interaction energy (LIE) approach with reliability estimation: application to the D3R Grand Challenge 2
No full textCombining self- and cross-docking as benchmark tools: the performance of DockBench in the D3R Grand Challenge 2
No full textOptimal affinity ranking for automated virtual screening validated in prospective D3R grand challenges
No full textStructural Insight into the Binding Mode of FXR and GPBAR1 Modulators
No full textIn this chapter we provide an exhaustive overview of the binding modes of bile acid (BA) and non-BA ligands to the nuclear farnesoid X receptor (FXR) and the G-protein bile acid receptor 1 (GPBAR1). These two receptors play a key role in many diseases related to lipid and glucose disorders, thus representing promising pharmacological targets. We pay particular attention to the chemical and structural features of the ligand-receptor interaction, providing guidelines to achieve ligands endowed with selective or dual activity towards the receptor and paving the way to future drug design studies
