Consortium for Discovery and Innovation in Therapy and Medicine

  PPI-HitProfiler is the first ever built in silico filter to profile putative inhibitors of protein-protein interaction (iPPIs) and to create focused chemical libraries enriched in iPPIs.

This tool was trained on a representative set of i-PPIs versus some regular drugs to determine some specificity of the i-PPI chemical space and was validated on the experimental screening results of 11 representative protein-protein interactions.

PPI-HitProfiler takes only a SDF file as input, calculates the iPPI profile of each compound within the file and outputs a new SDF file with only the compounds that have been profiled as putative iPPIs.

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Designing focused chemical libraries enriched in protein-protein interaction inhibitors using machine-learning methods.
Reynès CH, Host H, Camproux AC, Laconde G, Leroux F, Mazars A, Déprez B, Fahraeus R, Villoutreix BO, Sperandio O.
PLoS Comput Biol. 2010 Mar 5;6(3):e1000695.

Rationalizing the chemical space of protein-protein interaction inhibitors.
Sperandio O, Reynès CH, Camproux AC, Villoutreix BO.
Drug Discov Today. 2010 Mar;15(5-6):220-9. Epub 2009 Dec 5.