US 12,542,197 B2 · Feature quantity calculating method, feature quantity calculating program, feature quantity calculating device, screening method, screening program, and compound creating method

Abstract

An object of the present invention is to provide a method, a program, and a device which enable calculation of a feature quantity accurately indicating chemical properties of a target structure. Further, another object of the present invention is to provide a method and a program which enable efficient screening of a pharmaceutical candidate compound using a feature quantity. Further, still another object of the present invention is to provide a method which enables efficient creation of a three-dimensional structure of a pharmaceutical candidate compound using a feature quantity. In a case where target structures have a similarity in the degree of accumulation of probes, this indicates that the target structures have similar chemical properties. That is, target structures having similar feature quantities calculated according to the first aspect exhibit similar chemical properties. Therefore, according to the first aspect, the feature quantity accurately showing the chemical properties of a target structure can be calculated.

Claims17

Dependent claims

A feature quantity calculating method, executed by a computer having a processor, wherein the processor is configured to perform:

a target structure designating step of designating a target structure formed of a plurality of unit structures having chemical properties;
and
a feature quantity calculating step of calculating a feature quantity obtained by quantifying, in a three-dimensional space, a degree of accumulation of one or more kinds of probes in a periphery of a three-dimensional structure of the target structure and calculating the feature quantity from the target structure using a generator formed through machine learning,
wherein the probe is a structure in which a plurality of points having a real electric charge and generating a van der Waals force are disposed to be separated from each other.

1 more element

Dependencies are inferred from the claim text.

Feature quantity calculating method, feature quantity calculating program, feature quantity calculating device, screening method, screening program, and compound creating method

Life of this patent

Feature quantity calculating method, feature quantity calculating program, feature quantity calculating device, screening method, screening program, and compound creating method

Life of this patent

Abstract

Claims17