Project Overview

To avoid high cost and to provide safety during exploratory stages, most manufacturers of drugs run simulations of molecular interactions and analyze the movements of atoms (in the context of multiple molecules that they belong to). The main purpose is to detect whether certain events of interest occur – which, in turn, would mean that certain properties of the drug under development are satisfied (or not). For this project's purposes, our event of interest is the formation of a Hydrogen Bond (HB) during the evolution of the chemical compound, and its persistence for a set amount of time. Our project aims to develop a system that will allow users to analyze the simulation datasets and: (1) detect the occurrence of such long-lasting HBs; (2) provide a detailed report to the user; (3) provide a visual representation of the persistent HBs, if they occur within the data set.

Visualization Prototype