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Abstract

In a general aspect, a method for inferring one or more biomolecule-to-biomolecule interaction sites includes receiving data representative of a plurality of prediction models. Each prediction model is associated with a different atom type of a plurality of atom types and characterizes biomolecule-to-biomolecule interaction site specific patterns common to a plurality of three dimensional probability density maps. Each three dimensional probability density map is associated with a corresponding biomolecule of a plurality of biomolecules included in a training data set and represents a probability of a non-covalent interacting atom on a surface of the corresponding biomolecule interacting with the atom type associated with the prediction model. Data representative of a query biomolecule is received, the data including one or more unknown biomolecule-to-biomolecule interaction sites. The one or more unknown biomolecule-to-biomolecule interaction sites of the query biomolecule are inferred based on the data representative of the plurality of prediction models.

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