Exploiting receptor flexibility to improve the accuracy of structure-based virtual screening

• Main Author: Yaw, Awuni
• Other Authors: Mu Yuguang
• Format: Theses and Dissertations
• Language: English
• Published: 2017
• Subjects: DRNTU::Science::Biological sciences
• Online Access: http://hdl.handle.net/10356/69603
• Institution: Nanyang Technological University

Structure-based virtual screening is usually challenged by numerous false positives in the candidate drugs predicted by molecular docking tools. Here, on the basis of the binding energy landscape theory, a hypothesis that a true binder can bind to different conformations of the binding site favorabl...