MedFused: A framework to discover the relationships between drug chemical functional group impacts and side effects

It is a well-known fact that there are often side effects to the long-term use of certain medications. These side effects can vary from mild dizziness to, at its most serious, death. The main factors that cause these side effects are the chemical composition, the mode of treatment, and the dose. The dynamics that govern the reaction of a drug heavily depend on its structural composition. The structural composition of a drug is defined by the structural arrangement of the corresponding basic chemical functional groups. Hence, it is essential to investigate the effect of chemical functional groups on the side effects to synthesize drugs with minimal side effects. To support this process, we developed a framework named MedFused (Medical Functional Group Side Effects Database), which is composed of drugs (International Union of Pure and Applied Chemistry: IUPAC nomenclature), functional groups, and the side effects along with other valuable information such as STITCH (search tool for interactions of chemicals) compound ID, and the Unified Medical Language System (UMLS) concept ID. We develop a web framework that functions on the MedFused system database on top of the Django web framework. Our web server supports functionalities such as exploring the database and descriptive graph tools, which provide additional exploration capabilities to the framework. These descriptive tools include histograms, pie charts, and association charts, which further explore the system. Above these basic tools, MedFused includes functionality to discover the drug's "chemical functional group" impact on "side effects". The method conducts an association rule analysis on the relationships by considering the MedFused database as a collection of transactions. A specific transaction has a list of the functional groups of a drug and one side effect. Hence, a drug that has more than one side effect forms multiple transactions. Next, we generate a binary feature matrix based on the transactions and introduce a pruning mechanism to consider only the potential functional groups and side effects based on their support (frequencies), subjected to a predefined threshold (which can be changed accordingly). As the current version of the MedFused database has a limited number of side effects (hence low support), we restricted the analysis to identify the functional groups which have the most potential of causing a particular side effect, based on a confidence value of 1. Our framework can be further extended with more functions and tools as it supports the model view controller (MVC) architecture, which is inherited from the Django Python web framework.