In this contribution, a new artificial intelligence (AI)-powered virtual screening (VS) software will be presented. In particular, the Random Matrix Discriminant (RMD) algorithm has been implemented in a new fully automated tool called PyRMD.<sup>1</sup> This ligand-based VS tool is trained using target bioactivity data directly downloaded from the ChEMBL repository without manual intervention. The software automatically learns the distinctive chemical features responsible for the compounds’ activity/inactivity. PyRMD allows to easily screen millions of compounds in hours through an automated workflow and intuitive input files allow to finely tune each parameter of the calculation. In addition to the description of this new tool, its application to the discovery of polypharmacological anticancer agents will be discussed along with the obtained biological effect of the identified leads.

Development and hands-on application of PyRMD: a new AI-powered VS tool

ACS Spring 2022

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