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PharmacoInformatics

Projects

  • The eTOX project, which aims to develop a drug safety database from the pharmaceutical industry legacy toxicology reports and public toxicology data; innovative in silico strategies and novel software tools to better predict the toxicological profiles of small molecules in early stages of the drug development pipeline. 
  • The iPiE project, which goal is to develop a framework that will provide methodologies to prioritise new and existing medicinal compounds for a comprehensive environmental risk assessment. 
  • The EU-ToxRisk project, that intends to become the European flagship for animal-free chemical safety assessment. The project will integrate advancements in cell biology, omics technologies, systems biology and computational modelling to define the complex chains of events that link chemical exposure to toxic outcome. 

Software developed

  • eTOXlab is a flexible modeling framework. It was developed for supporting models predicting the biological properties of chemical compounds (e.g. QSAR models) in production environments. It is distributed embedded within a virtual machine containing all required software for building models and using them for prediction. 
  • ADAN: Applicability Domain ANalysis, is a tool for assessing the reliability of drug property predictions obtained by in silico methods. 


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