Fragalysis

Fragalysis is a powerful app that can be used to visualise, analyse, and curate experimental and virtual fragment-screening data from inside your browser.

Getting started

Crystallographic data are uploaded to Fragalysis via XChem Align using either the production or staging stacks. If available, affinity data collected using the Creoptix WAVEsystem and fit using either the vendor’s software or SensoFit can also be found accompanying the download. If you are new to Fragalysis, we recommend starting with the Fragalysis user guide to familiarise yourself with the most common analysis tasks.

Quick links:

• DLS Fragalysis Production stack

• DLS Fragalysis Staging stack

• fragalysis-app slack channel

• What’s changed? (Release notes)

• XChemAlign documentation

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Documentation Pages

Fragalysis User Guide

• Fragalysis User Guide

Experimental Structures (LHS)

• Browsing experimental data

• Downloading experimental data

• Curating experimental data

• Uploading assay measurements or computed scores

Computed Structures (RHS)

• Browsing virtual compound sets

• Curating virtual compound sets

• Uploading virtual compound sets

Jupyter Notebooks

• Jupyter Notebooks in Fragalysis

Programmatic Interface (API)

• Using the Fragalysis REST API
• Using the Fragalysis Python API

Other Pages

• Changelog