APPARATUS, METHOD, PROGRAM, AND STORAGE MEDIUM FOR PREDICTING ACID DISSOCIATION CONSTANT

摘要

An apparatus for predicting an acid dissociation constant, includes: a memory configured to store index value-containing data, element pair-containing data, and index value group-containing data, the index value-containing data containing an index value of an interatomic bond of a target molecule determined on the basis of the value of the electron density of the interatomic bond, the element pair-containing data containing a coefficient value specific to two elements that serves for the interatomic bond, the index value group-containing data entirely covering the target molecule and being based on the index value-containing data and the element pair-containing data; and an acid dissociation constant prediction unit that predicts an acid dissociation constant from the index value group-containing data and the element pair-containing data.