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Implementation of an AI-assisted fragment-generator in an open-source platform†
Alan E. Bilsland,Angelo Pugliese,Justin Bower
RSC Medicinal Chemistry Pub Date : 08/15/2022 00:00:00 , DOI:10.1039/D2MD00152G
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
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