The discovery of novel molecules with desirable properties is a classic challenge in medicinal chemistry. With the recent advancements of machine learning, there has been a surge of de novo drug design tools. However, few resources exist that are user-friendly as well as easily customizable. In this application note, we present the new versatile open-source software package DrugEx for multiobjective reinforcement learning. This package contains the consolidated and redesigned scripts from the prior DrugEx papers including multiple generator architectures, a variety of scoring tools, and multiobjective optimization methods. It has a flexible application programming interface and can readily be used via the command line interface or the graphical user interface GenUI. The DrugEx package is publicly available at https://github.com/CDDLeiden/DrugEx.

CZ OPENSCREEN National Infrastructure for Chemical Biology Department of Informatics and Chemistry Faculty of Chemical Technology University of Chemistry and Technology Prague Technická 5 166 28 Prague Czech Republic

Leiden Academic Centre for Drug Research Leiden University 55 Einsteinweg 2333 CC Leiden The Netherlands

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