In Silico Methods for Prediction of Phototoxicity - Q SAR Models

In silico methods differ depending on various criteria, two major ones being (i) the way they are constructed (mechanism-based models versus statistical models) (ii) the chemical space they cover (global models built for non-congeneric sets of chemicals versus local models built for specific chemical classes with a common mechanism of action). 

Only a limited number of reliable prediction tools are currently available for photoinduced toxicity. This is not surprising since establishing phototoxic potential is a complex task. Phototoxicity can be the consequence of various mechanisms such as photogeneration of reactive oxygen species, production of toxic photoproducts or sensitization of DNA damage by energy transfer. In addition, so far, there are no available universal descriptors (indicators) to predict the photodynamic potency of chemicals. 

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