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REINVENT 2.0 – an AI Tool for De Novo Drug Design

preprint
revised on 26.08.2020 and posted on 26.08.2020 by Thomas Blaschke, Josep Arús-Pous, Hongming Chen, Christian Margreitter, Christian Tyrchan, Ola Engkvist, Kostas Papadopoulos, Atanas Patronov
With this application note we aim to offer the community a production-ready tool for de novo design. It can be effectively applied on drug discovery projects that are striving to resolve either exploration or exploitation problems while navigating the chemical space. By releasing the code we are aiming to facilitate the research on using generative methods on drug discovery problems and to promote the collaborative efforts in this area so that it can be used as an interaction point for future scientific collaborations.

Funding

European Union’s Horizon 2020 research and innovation program; Marie Skłodowska-Curie grant agreement no. 676434, “Big Data in Chemistry” (“BIGCHEM,” http://bigchem.eu)

History

Email Address of Submitting Author

atanas.patronov@astrazeneca.com

Institution

AstraZeneca AB

Country

Sweden

ORCID For Submitting Author

0000-0002-9797-6573

Declaration of Conflict of Interest

No conflict of interest.

Version Notes

Added funding information.

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