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I hope I am wrong – I worked hard for this not to be the case, but maybe not hard enough. I am giving a graduate lecture – 4th in 18 months on “Algorithms, Combinatorics in ChemoInformatics”.

Title: Combinatorics and Algorithms in ChemoInformatics Venue: May 17th 3.30 PM Department of Statistics, LG.04

Summary: Chemoinformatics is central to Drug Development and Design. In this lecture, we will go through key algorithms and combinatorics related to Chemoinformatics. Such algorithms are graph isomorphism, subgraph isomorphism, maximal common subgraphs and double pushout graph grammars. Combinatorics include generating functions for counting/enumerating special classes of molecules starting with alkanes, Polya-counting/enumerating molecules with symmetries, recursive enumeration of molecular graphs. We will also mention calculation of synthetic pathways, prediction of reactions and catalysis, exploration of chemical space and the potential for the use of Deep Learning. The talk attempts to survey these techniques in a way that should be useful for users that normally don’t venture into these techniques but maybe use chemoinformatics tools. 90 minutes – 30 slides:



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