Seminar: Interactive Application to Visualize Chemical Structural Similarity

Thesis Proposal Presentation

Jiayi Zhou
M.Sc. Candidate
Supervisors: Dr. Edward Brown and Dr. Sharene Bungay

Interactive Application to Visualize Chemical Structural Similarity

Department of Computer Science
Wednesday, February 6, 2013, 12:30 pm, Room EN 2022




The recognition of chemical similarities between molecules plays an important role in chemicalscience, especially in the state-of-the-art subjects of chemistry, biology and pharmaceutics.Traditional methods of structure recognition are time consuming, usually involving a lot ofexperimentation and computational effort.The goal of my research is to create an application which is able to compare two chemicalstructures automatically and provide an interactive way between the user and the application inorder to obtain the best result. This application is designed as an extension for MUNgauss.MUNgauss is a Fortran 90 program which is able to create chemical structures on a quantumchemistry and physics basis according to users’ input. It will output a file containing theinformation relating to the atoms in the structure, including the coordinates of each atom.However, it is a full text file which is hard for researchers to read. My application will take thisfile as input and display the structure within it in 3D. In addition, the application is able todisplay two given chemical structures from the input files at the same time. Furthermore, theapplication’s main feature is recognizing the chemical similarities of the given two structuresand allowing the user to manipulate the structures in 3D.