4dm3

Publication Abstract from PubMed

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 against cocktails of fragments may in fact indicate promising leads.

Missing fragments: detecting cooperative binding in fragment-based drug design.,Nair PC, Malde AK, Drinkwater N, Mark AE ACS Med Chem Lett. 2012 Feb 14;3(4):322-6. doi: 10.1021/ml300015u. eCollection, 2012 Apr 12. PMID:24900472^[1]

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.