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- W4327743596 abstract "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 both user-friendly as well as easily customisable. In this application note, we present the new versatile open-source software package DrugEx for multi-objective reinforcement learning. This package contains the consolidated and redesigned scripts from the prior DrugEx papers including multiple generator architectures and a variety of scoring tools and multi-objective optimisation 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" @default.
- W4327743596 created "2023-03-18" @default.
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- W4327743596 date "2023-03-17" @default.
- W4327743596 modified "2023-10-18" @default.
- W4327743596 title "DrugEx: Deep Learning Models and Tools for Exploration of Drug-like Chemical Space" @default.
- W4327743596 doi "https://doi.org/10.26434/chemrxiv-2023-spz0g-v2" @default.
- W4327743596 hasPublicationYear "2023" @default.
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