Core Hopping: Comprehensive ligand- and receptor-based scaffold exploration for lead optimization

In addition to more conventional ligand-based methods, Core Hopping offers receptor-based scaffold hopping, exploiting information about the active site and known binding poses to guide the search for novel cores.

The Advantages of Core Hopping

Compounds can fail in drug development, or worse, commercially-available medications can be recalled due to unforeseen toxicity, selectivity, potency, and other unsuitable physicochemical properties. These issues can often be a function of undesirable core properties. Core hopping allows for the rapid screening of novel cores to help overcome unwanted properties by generating new lead compounds with improved core properties while preserving key R-group interactions. In addition to lead optimization, core hopping can also be valuable in idea generation for novel derivatives to a known drug.

Schrödinger's Core Hopping program not only provides the traditional ligand-based methods for exploring different scaffolds, but also offers a receptor-based method that will accurately account for detailed ligand-receptor interactions of compounds containing novel cores.