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Updated: Aug 23, 2025

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source
Published on: May 29, 2021
Implementation of an AI-assisted fragment-generator in an open-source platform
Alan E Bilsland1, Angelo Pugliese2, Justin Bower1
1Cancer Research Horizons - Therapeutic Innovation, Cancer Research UK Beatson Institute Garscube Estate, Switchback Road Glasgow G61 1BD UK.
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.
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