BINDING AFFINITY PREDICTION SYSTEM AND METHOD

摘要

Systems, devices, and methods for predicting binding affinity are disclosed. Records reflecting input data are stored. A data structure providing a geometric representation of binding input features is constructed. The data structure is populated by encoding data relating to at least one molecule and at least one target protein, the data for encoding selected from the stored input data. A predictive model is applied to the data structure to generate an indicator of a binding affinity for at least one molecule to at least one target protein.