Haptic molecular docking

• Main Author: Liu, Wang.
• Other Authors: Alexei Sourin
• Format: Final Year Project
• Language: English
• Published: 2009
• Subjects: DRNTU::Engineering::Computer science and engineering::Computer applications::Life and medical sciences
• Online Access: http://hdl.handle.net/10356/17039
• Institution: Nanyang Technological University

Molecular docking is a method which predicts the preferred orientation of one molecule to a second when bound to each other to form a stable complex. [1] Molecular docking is frequently used to predict the binding orientation of small molecule drug candidates to their protein targets in order to in turn predict the affinity and activity of the small molecule. Therefore, molecular docking plays an important role in the rational design of drugs. [2] Virtual Reality Modeling Language (VRML) is a standard file format for representing 3-dimensional interactive vector graphics, designed particularly with the World Wide Web in mind. By using VRML along with haptic device, user can have reliable experiences of both visualization and sense of touch at the same time during the docking process; also the force feedback feature can guide users to explore the potentially best binding site of the two molecules. This Final Year Project is a necessary requirement for degree of Bachelor of Engineering in Computer Science of Nanyang Technological University, and supposed to develop a useful tool to predict and design new drugs. In this project, HTML and JavaScript are used to implement user interface; VRML is used to visualize molecules; and C++ is used to implement the interface between haptic hardware device and the software system.