Monday, November 8, 2010

GCC6 Day Two (08.11)

So, I rediscovered my notes from day two. Unfortunately there are only two lectures I can really write something about:
  1. The WizePairZ  algorithm was quite interesting. It aims to solve the problem that often unwanted properties of drug candidates scale in correlation with wanted properties. The idea behind WizePairZ is to automatically find transformations from one moelcule to another that reduce unwanted properties (ideally while improving wanted properties). Then such transformations are applied to molecules which are close to the boundary between 'unwanted' and 'wanted' space in order to push them over the boundary.
  2. The in-silico prediction of Phototocicity aims to find molecular descriptors and associated models that allow to predict the potential phototoxicity of substances, especially their UV absorption between 290 - 450 nm wavelength where the human skin doesn't filter anymore and the ozone layer doesn't filter yet.

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