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SUMMARY:Novel Ways of Understanding Chemical Space Applied to Screening Li
 brary Design - Stephanie Ashenden
DTSTART:20151016T110000Z
DTEND:20151016T112000Z
UID:TALK61283@talks.cam.ac.uk
CONTACT:Alex Thom
DESCRIPTION:Identifying novel compounds for medicinal use is difficult due
  to the vast size of chemically accessible space (approximately 10^60). Th
 erefore\, the analysis of previous biological screens can be useful to und
 erstand how to empirically inform library design in exploring and identify
 ing relevant areas of chemical space. The main objective of the study is t
 o perform a time-course-analysis of the relationship between chemical stru
 ctures and biological activities. The present work summarises the outcome 
 of analysing ChEMBL-20\, by extracting the compound (activities of <=100nM
 )-target annotations and calculating their physicochemical properties\, Mu
 rkco Scaffolds and labelling their target classes for comparison over thei
 r published years. This was completed for the purpose of identify trends i
 n physicochemical properties (including molecular weight (MW)). Additional
 ly\, the number of compounds and scaffolds associated with a particular ta
 rget class (enzyme\, GPCRs\, kinases\, transporters\, ion channels\, nucle
 ar hormone receptors and other) has been investigated. This analysis shows
  that the physicochemical properties of compounds analysed have become tig
 hter around the median value. The number of molecules that are associated 
 with GPCRs and kinases increased over time and became the target classes w
 ith the greatest number of associations since 2004 and 2013 respectively. 
 Several scaffolds are particularly popular from 2000\, such as simple ones
  like benzene or more complex such as that of Staurosporine frequently use
 d in 2009 which potentially reduces the scaffold diversity in those years 
 (for instance\, in 2000 where only 9% of scaffolds associated with ion cha
 nnels were unique). Despite the large compound variation\, there has been 
 a greater understanding of what makes a compound drug-like\, leading to pr
 operties becoming tighter around their median values. Target class popular
 ity has changed from 2000 onwards and scaffold uniqueness varies throughou
 t the years. 
LOCATION:Unilever Lecture Theatre\, Department of Chemistry
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