Issue 10, 2022

Implementation of an AI-assisted fragment-generator in an open-source platform

Abstract

We recently reported a deep learning model to facilitate fragment library design, which is critical for efficient hit identification. However, our model was implemented in Python. We have now created an implementation in the KNIME graphical pipelining environment which we hope will allow experimentation by users with limited programming knowledge.

Graphical abstract: Implementation of an AI-assisted fragment-generator in an open-source platform

Supplementary files

Article information

Article type
Research Article
Submitted
20 May 2022
Accepted
27 Jul 2022
First published
15 Aug 2022
This article is Open Access
Creative Commons BY-NC license

RSC Med. Chem., 2022,13, 1205-1211

Implementation of an AI-assisted fragment-generator in an open-source platform

A. E. Bilsland, A. Pugliese and J. Bower, RSC Med. Chem., 2022, 13, 1205 DOI: 10.1039/D2MD00152G

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