Ontology highlight
ABSTRACT:
SUBMITTER: Nair PC
PROVIDER: S-EPMC4025746 | biostudies-literature | 2012 Apr
REPOSITORIES: biostudies-literature
Nair Pramod C PC Malde Alpeshkumar K AK Drinkwater Nyssa N Mark Alan E AE
ACS medicinal chemistry letters 20120214 4
The aim of fragment-based drug design (FBDD) is to identify molecular fragments that bind to alternate subsites within a given binding pocket leading to cooperative binding when linked. In this study, the binding of fragments to human phenylethanolamine N-methyltransferase is used to illustrate how (a) current protocols may fail to detect fragments that bind cooperatively, (b) theoretical approaches can be used to validate potential hits, and (c) apparent false positives obtained when screening ...[more]