IChem: A Versatile Toolkit for Detecting, Comparing, and Predicting Protein–Ligand Interactions

Structure-based ligand design requires to exactly describing the topology of molecular entities under scrutiny. IChem is a software wrapping up the many contributions of our group in this area over the last decade. It facilitates and automates many tasks (e.g. ligand/co-factor atom typing, identification of key water molecules) usually let to the modeler's choice. It therefore permits the detection of molecular interactions between two molecules, whatever their nature, in a very precise and flexible manner. Moreover, IChem enables the conversion of intricate three-dimensional (3D) molecular objects into simple representations (fingerprints, graphs) that facilitate knowledge acquisition at a very high throughput. The toolkit is an ideal companion for setting-up and performing many structure-based design computations.