AI drug discovery screening for COVID-19 reveals zafirlukast as a repurposing candidate.

ABSTRACT:

Aims

Over the past few years, AI has been considered as potential important area for improving drug development and in the current urgent need to fight the global COVID-19 pandemic new technologies are even more in focus with the hope to speed up this process. The purpose of our study was to identify the best repurposing candidates among FDA-approved drugs, based on their predicted antiviral activity against SARS-CoV-2.

Materials and methods

This article describes a drug discovery screening based on a supervised machine learning model, trained on in vitro data encoded in chemical fingerprints, representing particular molecular substructures. Predictive performance of our model has been evaluated using so-called scaffold splits offering a state-of-the-art setup for ass

SUBMITTER: Delijewski M 

PROVIDER: S-EPMC7836294 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature