In-silico High-Throughput Screening by sequentially combining machine learning and biomolecular simulations

LLANOS MANUEL; GAVERNET LUCIANA

Conferencia; International conference and exhibition of the Society for Laboratory Automation and Screening; 2019

The farnesoid X receptor (FXR) is ligand-activated nuclear transcription factor which plays a key role in the control of multiple metabolic pathways, regulating lipid and glucose homeostasis. The development of selective FXR modulators could offer a novel therapeutic opportunity to treat a wide range of metabolic disorders and its related affections, like hypercholesterolemia, atherosclerosis or type II diabetes mellitus. For that purpose, we have sequentially combined three in-silico approaches like QSAR modeling, Docking and MD simulations, to screen a very large chemical database at a minimum computational cost, by sequentially combining increasingly complex and time-consuming techniques.