REINVENT 2.0: An AI Tool for De Novo Drug Design
Thomas Blaschke, Josep Arús‐Pous, Hongming Chen, Christian Margreitter, Christian Tyrchan, Ola Engkvist, Kostas Papadopoulos, Atanas Patronov
Abstract
In the past few years, we have witnessed a renaissance of the field of molecular de novo drug design. The advancements in deep learning and artificial intelligence (AI) have triggered an avalanche of ideas on how to translate such techniques to a variety of domains including the field of drug design. A range of architectures have been devised to find the optimal way of generating chemical compounds by using either graph- or string (SMILES)-based representations. With this application note, we aim to offer the community a production-ready tool for de novo design, called REINVENT. It can be effectively applied on drug discovery projects that are striving to resolve either exploration or exploitation problems while navigating the chemical space. It can facilitate the idea generation process by bringing to the researcher's attention the most promising compounds. REINVENT's code is publicly available at https://github.com/MolecularAI/Reinvent.