METHOD AND DEVICE FOR PREDICTING AMINO ACID SUBSTITUTIONS AT SITE OF INTEREST TO GENERATE ENZYME VARIANT OPTIMIZED FOR BIOCHEMICAL REACTION

摘要

A method of predicting an amino acid substitution includes: receiving input of information regarding a structure of an enzyme along with the site of the enzyme in proximity to a bound ligand; identifying a functional atom of a wild type (WT) amino acid at the site of interest and a functional atom of the ligand; confirming properties of the functional atom of the WT amino acid and the functional atom of the ligand; detecting whether an interaction exists between the functional atom of the WT amino acid and the functional atom of the ligand; selecting alternative amino acids according to a result of the detecting of the interaction; determining a score for each of the selected alternative amino acids, respectively; ranking the selected alternative amino acids, based on the scores; and predicting substitutions of alternative amino acids having high rankings from among the selected alternative amino acids.