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AssigneeFujitsu Limited
InventorsHiroyuki SATO, Azuma MATSUURA
Estimating the term…
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.
An apparatus for predicting an acid dissociation constant, the apparatus comprising:
A method for predicting an acid dissociation constant with a computer, the method comprising:
A computer-readable storage medium that stores a program configured to allow a computer to carry out a process for predicting an acid dissociation coefficient based on a target proton of a molecular structure stored in a memory and an atom directly bonded to the target proton through the sum of product of an index value and a coefficient value given to an element pair corresponding to the atom pair, the index value being bond strength of an atom pair that includes any one of bonding to the target proton and bonding to the atom.
Dependencies are inferred from the claim text.