PREDICTING MOLECULAR PROPERTIES OF MOLECULAR VARIANTS USING RESIDUE-SPECIFIC MOLECULAR STRUCTURAL FEATURES

摘要

A system for generating a model for predicting a molecular property of a variant of a molecule is provided. For each of a plurality of variants of the molecule, the system for each structural feature, aggregates the values for the structural features of the residues of the molecule that were modified to form the variant to form a feature vector for the variant. The system assigns the value for the molecular property of the variant to the feature vector wherein the feature vector and the assigned value form training data. The system then generates the model for predicting a value for the molecular property using the training data for the plurality of variants.