REINVENT 2.0: An AI Tool for De Novo Drug Design,Journal of Chemical Information and Modeling

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REINVENT 2.0: An AI Tool for De Novo Drug Design
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2020-10-29 , DOI: 10.1021/acs.jcim.0c00915
Thomas Blaschke ₁ , Josep Arús-Pous _{1,

2} , Hongming Chen ₃ , Christian Margreitter ₁ , Christian Tyrchan ₄ , Ola Engkvist ₁ , Kostas Papadopoulos ₁ , Atanas Patronov ₁

Affiliation

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.

中文翻译：

REINVENT 2.0：用于De Novo药物设计的AI工具

在过去的几年中，我们目睹了分子从头药物设计领域的复兴。深度学习和人工智能（AI）的进步引发了关于如何将此类技术转换到包括药物设计领域在内的多个领域的大量想法。已经设计出多种体系结构，以找到通过使用基于图形或字符串（SMILES）的表示法来生成化合物的最佳方法。通过本应用笔记，我们旨在为社区提供一种用于重新设计的生产就绪工具，称为REINVENT。它可以有效地应用于在探索化学空间的同时努力解决勘探或开发问题的药物发现项目中。通过引起研究人员的关注，它可以促进想法的产生过程。REINVENT的代码可从https://github.com/MolecularAI/Reinvent公开获得。

更新日期：2020-12-28

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