Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/46708
Title: Linker prediction in fragment-based drug design.
Authors: Nyam, Ching Wee.
Keywords: DRNTU::Science::Biological sciences::Biophysics
Issue Date: 2011
Abstract: Fragment-based drug design is a drug discovery technique where 2 fragments each having some degree of pharmacological activity is covalently tethered together using a linker to reap the energetic benefit of their combined pharmacological action. However, the effects of the linker on the binding energetics of the system are not simple and recent studies have revealed that not only are linkers not a passive medium for bringing the linked fragments together, they also affect the binding energetics of the protein-ligand system in an unpredictable manner. Currently, a pharmaceutical researcher would need to do a careful structural investigation before he/she would be able to predict which linker can optimize the binding affinity of the linked compound with the protein. Consequently, this meant that many potential leads went undiscovered because a suboptimal linker was used when they were screened. This study aims to perform a simulated replication of the experimental results of one such investigation about linker effects, particularly the effects of linker strain and flexibility. The aim of performing such a study is two-fold: to verify the explanation given for the phenomenon studied as well as to better understand the molecular dynamics involved behind the physically observable phenomenon.
URI: http://hdl.handle.net/10356/46708
Fulltext Permission: restricted
Fulltext Availability: With Fulltext
Appears in Collections:SPMS Student Reports (FYP/IA/PA/PI)

Files in This Item:
File Description SizeFormat 
SPMS03.pdf
  Restricted Access
961.33 kBAdobe PDFView/Open

Page view(s) 50

536
checked on Oct 21, 2020

Download(s) 50

18
checked on Oct 21, 2020

Google ScholarTM

Check

Items in DR-NTU are protected by copyright, with all rights reserved, unless otherwise indicated.