IChem

Structure-based ligand design requires an exact description of the topology of
molecular entities under scrutiny. IChem is a software package that reflects the
many contributions of our research group in this area over the last decade. It
facilitates and automates many tasks (e.g., ligand/cofactor atom typing,
identification of key water molecules) usually left to the modeler's choice. It
therefore permits the detection of molecular interactions between two molecules
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 very high
throughput. The toolkit is an ideal companion for setting up and performing many
structure-based design computations.

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

IChem is a software tool for analyzing, predicting, and comparing protein-ligand interactions.

IChem

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