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BEGIN:VEVENT
UID:496@i2m.univ-amu.fr
DTSTART;TZID=Europe/Paris:20141205T140000
DTEND;TZID=Europe/Paris:20141205T150000
DTSTAMP:20240524T072505Z
URL:https://www.i2m.univ-amu.fr/evenements/luc-brun-greyc-ensicaen-graph-k
 ernels-in-chemoinformatics-2/
SUMMARY: (...): Luc Brun (Greyc\, ENSICAEN): Graph kernels in Chemoinformat
 ics. 
DESCRIPTION:: Title: Graph kernels in Chemoinformatics.nnAbstract:nnChemoin
 formatics is the use of computer and informational techniques applied to a
  range of problems in the field of chemistry (Wikipedia). This broad subje
 ct includes various topics such as the drawing of molecules or the creatio
 n of databases of molecules accessible through web search engines. In this
  talk we will explore a much more restricted field devoted to the predicti
 on of molecule's properties through machine learning techniques. One of th
 e main principle of chemoinformatics states that "two similar molecules sh
 ould have similar properties".  The methods presented in this talk will th
 us be based on the design of similarity measures between molecules. Such s
 imilarity measures are encoded by graph kernels based on two important pro
 perties of molecules: 1) The types of their atoms and the type of bounds b
 etween  these atoms and 2) the different cycles of molecules and their adj
 acency relationships. The use of graph kernels allows to combine graph sim
 ilarity measures with usual machine learning methods. We will present some
  experiments and conclude this talk on some extensions of this work to oth
 er fields.
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DTSTART:20141026T020000
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