PenicillinX

A Python Shiny web app that compares the molecular components of common $\beta$-lactam antibiotics with the goal to assist clinicians with antibiotic selection for patients with previous history of reactions.

Usage

The clinician selects two or more antibiotics based on previous reactions reported by a patient. PenicillinX assesses and highlights common structures between the antibiotics. With this method it may be possible to determine the structure responsible for a particular patient's previous reactions, and therefore allow the clinician to determine antibiotics that could be administered with a lower risk of reactions.

Warning:

This program is currently in development and MUST NOT be used in any clinical decision-making under any circumstance. Validation of the program's outputs against existing empirical data is ongoing, and a number of bugs are currently present during molecular substructure comparisons.

Testing

If you wish to give feedback, you can test a live version of the app here.

Dependencies and sources

• Molecular structures were found using Reaxys. Their structures and substructures are stored using the SMILES format.
• PenicillinX relies heavily on the RDKit open source Cheminformatics package for Python.
• The Shiny for Python framework was used to build PenicillinX, including Shiny R for the early iterations of the program.

Licence

PenicillinX is licenced under the GPLv3. See the LICENCE file for more details.