Fatima Mahmood

Academic

Career

Verbatim text

SPECTRE 

SPECTRE is a Virtual Reality tool that allows the users to interact, visualize and directly manipulate 
protein and drug molecules in 3-dimensional virtual space environment providing precision, 
accuracy and clear visualization of drug molecules improving the quality of drug development 
process. The project will allow to not only tackle a real-world problem using our knowledge of 
computer science but also to learn more about the practical use of technology in the world of 
medical sciences to solve biological problems using virtual reality techniques.  With traditional 3D 
visualization software, the scientists have to use the mouse and keyboard to change the orientation 
of molecules. This limits the precision/accuracy of the orientation of the drug molecule and hence the “best fit” for the protein pocket is not found. By shifting this to VR, the scientist will be able to 
interact with and move around the molecules as if they were holding them in their own hands. This 
will reduce the margin of error. At each orientation, the program will display the interaction energy 
to the user which will help them determine the stability of drug molecules. 
Features include: 
 3D visualization of protein and drug molecules in VR 
 User Interaction with molecules (grab, rotation, scaling) 
 Interaction Energy calculation 
 Multiple molecule representations 
 Multiple structure support

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