Sciences et recherche
Date de début :
27/05/11
Date de fin :
27/05/11
Lieu : Salle Demuynck au 4em étage de l'Institut Le Bel
Voici le résumé de la conférence :
A current key feature in drug-target network is polypharmacology or drug promiscuity in which drugs often bind to multiple targets. At the same time recent literature has indicated that relatively small fragments in both drugs and targets are crucial in forming polypharmacology. We then hypothesize that principles behind polypharmacology are embedded in paired fragments in molecular graphs and amino acid sequences of drug-target interactions. We developed a fast, scalable algorithm for mining significantly co-occurring subgraph-subsequence pairs from drug-target interactions. An important point of our approach is to capture significantly paired patterns of subgraph-subsequence, while patterns of either drugs or targets only have been considered in the literature so far. A variety of results were obtained by applying our approach to real data derived from DrugBank. For example, by using significant substructure pairs, drug-target interactions can be grouped into clusters, covering approximately 75% of all interactions containing approved drugs. These clusters were highly exclusive each other, being statistically significant and logically implying that each cluster corresponds to a distinguished type of polypharmacology. We emphasize that these exclusive clusters cannot be easily obtained by using either drug or target information only but naturally found by highlighting significant substructure pairs in drug-target interactions. In this talk, I will present the motivation and procedure of our approach, being followed by various results and analysis attained by using our method over the data of DrugBank.
