Strategic Research

Cheminformatics & Nutrition (QiN)

The activity of the research group in Chemiformatics & Nutrition focuses on using computational tools to:

  • predict which natural molecules have one specific bioactivity
  • find new uses for specific molecules (e.g., valorization of by-products by finding new uses for molecules that are present on them)

Our results can be used either to design functional foods/nutraceutics for specific risk population's groups (e.g., people that have the risk to become diabetic) or to develop new molecular cosmetics products or to find/design/improve drugs. Moreover, our group is able to experimentally confirm the predicted bioactivity by means of in vitro, in vivo and ex vivo experiments. These experiments are performed at the self group facilities.

Main projects

  • 1.

    Identification of food ingredients for the prevention of the metabolic syndrome

    We identified natural products with bioactivity as antidiabetics (PPAR-gamma partial agonists and DPP-IV inhibitors) and anti-inflammatory (IKK-2 inhibitors) Keywords: Functional foods; Cheminformatics; Virtual screening; metabolic syndrome Main researcher: Santiago Garcia Vallve Financing administration: Ministerio de Ciencia e Innovación, Spain Number of the project / contract: AGL2011-25831 Duration, since: 2012 Until: 2014

  • 2.

    In silico prediction of natural compounds as new bioactive compounds for cosmetic use

    We identified natural products with bioactivity as PPAR-gamma partial agonists that are now in the market as part of cosmetics from brands like Biotherm and Estée Lauder. Main researcher: Gerard Pujadas Anguiano Financing Firm: Provital, SA Duration, since: 2009 Until: 2009

Bioinformatics services offered

  • Virtual screening with natural compounds

    We have a database with more than 250.000 natural compounds that are labelled according to the source where they have been isolated. We use this database during virtual screenings to find which of these molecules have the required bioactivity.

  • Target fishing

    We can also find new uses for existing ingredients, drugs or byproducts by identifiying their molecular targets.

  • Drug discovery and design

    We can use molecular modelling tools to predict the chemical structure of new bioactive molecules for one specific target.