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SUMMARY:Chemical and Biological Data - from Compound Selection to Mode of 
 Action Analysis (and Back Again) - Andreas Bender\, PhD\, Department of Ch
 emistry
DTSTART:20171018T130000Z
DTEND:20171018T140000Z
UID:TALK93388@talks.cam.ac.uk
CONTACT:27743
DESCRIPTION:More and more chemical and biological information is becoming 
 available\, both in public databases as well as in company repositories. H
 owever\, how to make use of this information in chemical biology and drug 
 discovery settings is much less clear. In this work\, we will discuss how 
 chemical and biological information from different domains – such as com
 pound bioactivity data\, pathway annotations from the bioinformatics domai
 n\, and gene expression data – can be used for a variety of purposes\, s
 uch as the mode-of-action analysis from phenotypic readouts\,[1\,2] antici
 pating compound toxicities in early discovery and during lead optimization
  based on gene expression data[3]\, and for designing and selecting compou
 nds with the desired bioactivities against a range of protein targets[4] a
 s well as cell lines[5]. Another application of much relevance to screenin
 g is the design of screening libraries\, where we have explored the impact
  of cytotoxicity in such libraries\, iterative screening[6] and the utiliz
 ation of ‘informer sets’.\n\n1.	Koutsoukas A\, et al. J. Proteomics 20
 11\, 74\, 2554 - 2574.\n2. 	Drakakis G\, et al. MedChemComm 2014\, 5\, 386
  – 396.\n3.	Verbist B\, et al. Drug Discov. Today 2015\, 20\, 505 - 513.
 \n4.	Van Westen GJP\, et al. PLoS Comp. Biol. 2013\, 9\, e1002899.\n5. 	Co
 rtes-Ciriano I\, et al. Bioinformatics 2016\, 32\, 85 – 95.\n6. 	Paricha
 rak S\, et al. ACS Chem. Biol. 2016\, 1255–1264.\n
LOCATION:MR4\, Centre for Mathematical Sciences\, Wilberforce Road\, Cambr
 idge
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