MCSS

MCSS is a de novo ligand design method. It creates a Functionality Map describing preferred binding sites and directionality of bound functional groups for the receptor. The Functionality Map can be used to design novel receptor ligands either manually or by finding skeletons to connect the functional groups. MCSS optimizes placement in the receptor using CHARMm dynamics in which each copy of the group moves independently, with no influence from the other copies of the functional group.

Brenda Pfeiffer

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