Refinement of a ligand activity and representation of topological phamacophores in a colored network
In Proceedings of the 11èmes journées de la société française de chémoinformatique
Abstract Structure-Activity Relationships is a critical aspect of drug design. It enables us to examine ligand interactions and performances towards specific targets, then to design effective drugs for treating diseases or improving existing medical therapies. In this context, we specifically study the activity of ligands towards kinases using the BCR-ABL dataset. The work is dedicated to introduce a refinement method for the activity of molecules. Instead of considering anity as a binary activity, a molecule being either active or inactive, the compounds were partitioned into 4 classes according to their activity: very active, moderately active, slightly active, inactive.