Prediction of molecular properties of molecular variants using residue-specific molecular structural features

摘要

A system for generating a model for predicting the molecular properties of a variant of a molecule is provided. For each of the multiple variants of the molecule, the system aggregates the values for the structural features of the residues of the molecule modified to form the mutant for each structural feature to form a feature vector for the variant. .. The system assigns the values of the molecular properties of the mutant to the feature vector, and the feature vector and the assigned values form training data. The system then uses training data for multiple mutants to generate a model for predicting values of molecular properties.