REINVENT 2.0 – an AI Tool for De Novo Drug Design

08 April 2020, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

De Novo Design
Generative Modeling
Multi parameter optimization
Chemoinformatics

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REINVENT 2.0 – an AI tool for de novo drug design supplementary
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