International audienceStructure-based ligand design requires an exact description of the topology of molecular entitiesu nder scrutiny.I Chem is a softwarep ackage that reflects the many contributions of our research group in this area over the last decade. It facilitates and automates many tasks (e.g.,l igand/cofactor atom typing, identification of key water molecules) usually left to the model-er's choice. It therefore permits the detection of molecular interactions between two molecules in av ery precise and flexible manner.M oreover,I Chem enables the conversion of intricate three-dimensional (3D) molecular objectsi ntos imple representations (fingerprints, graphs) that facilitate knowledge ac-quisitiona tv ery high throughput.T he toolkiti sa ni deal companion for setting up and performing many structure-based designc omputations
