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SUMMARY:Chemical and Biological Data - from Compound Selection to Mode of 
 Action Analysis (and Back Again) - Dr Andreas Bender (Centre for Molecular
  Informatics\, Dept of Chemistry)
DTSTART:20190227T140000Z
DTEND:20190227T150000Z
UID:TALK116305@talks.cam.ac.uk
CONTACT:46925
DESCRIPTION:Abstract:\nMore and more chemical and biological information i
 s becoming available\, both in public databases as well as in company repo
 sitories. However\, how to make use of this information in chemical biolog
 y and drug discovery settings is much less clear. In this work\, we will d
 iscuss how chemical and biological information from different domains – 
 such as compound bioactivity data\, pathway annotations from the bioinform
 atics domain\, and gene expression data – can be used for a variety of p
 urposes. \nExamples related to understanding compound action include the m
 ode-of-action analysis from phenotypic readouts\,[1\,2] and anticipating c
 ompound toxicities in early discovery and during lead optimization based o
 n gene expression data[3]. Applications of selecting compounds with the de
 sired activities include proteochemometrics modelling against a range of r
 elated protein targets such as enzymes in HIV[4] and against serine protea
 ses[5] \, using gene expression data to select compounds which modulate bi
 ological pathways used in cellular differentiation to generate cardiomyocy
 tes\,[6] and models for differential activity against particular cell line
 s[7].\nMore recent research in the groups includes the modelling compound 
 combinations in the antibacterial context[8] as well as of cancer cell lin
 e screens[9]\, and learning from data to perform iterative screening[10]\,
  such as by utilizing conformal prediction methods.[11]\n \nThis presentat
 ion will go through some case studies selected from the above areas of our
  research.\n\n1.	Koutsoukas A\, et al. J. Proteomics 2011\, 74\, 2554 – 
 2574. \n2. 	Drakakis G\, et al. ACS Chem. Biol. 2017\, 12\, 1593 – 1602.
   \n3.	Verbist B\, et al. Drug Discov. Today  2015\, 20\, 505 - 513.\n4.	V
 an Westen GJP\, et al. PLoS Comp. Biol. 2013\, 9\, e1002899.\n5.	Subramani
 an V.\, et al. MedChemComm 2017\, 8\, 1037 – 1045.\n6.	KalantarMotamedi\
 , Y\, et al. Cell Death Discovery 2016\, 2\, 16007.\n7. 	Cortes-Ciriano I\
 , et al. Bioinformatics 2016\, 32\, 85 – 95.\n8. 	Mason DJ\, et al. J. M
 ed. Chem. 2017\, 60\, 3902 – 3912.\n9.	under revision\n10.	Paricharak S.
 \, et al. 2016\, 11\, 1255 – 1264. \n
LOCATION:MR4\, Centre for Mathematical Sciences\, Wilberforce Road\, Cambr
 idge
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