Online demo on how to use the Ersilia Model Hub for compound prioritization
In this session, we will present a live demo on how to use models from the Ersilia Model Hub to predict compound properties and antimicrobial activity.
As an example, we are screening a library of approximately 1,000 compounds in search of promising candidates that are active against Klebsiella pneumoniae. This pathogen is listed as a critical priority by the WHO and belongs to the group of ESKAPE pathogens, which were initially identified as critical multidrug-resistant bacteria for which effective therapies are urgently needed.
In brief, we will predict activity against Klebsiella pneumoniae using the in-house Ersilia model trained on ChEMBL bioactivity data. We will also use auxiliary methods to evaluate their cytotoxicity and 2D projections.
