Feature quantity calculating method, screening method, and compound creating method

A feature quantity calculating method comprising:

• a target structure designating step of designating a target structure formed of a plurality of unit structures having chemical properties;
• a three-dimensional structure acquiring step of acquiring a three-dimensional structure from the plurality of unit structures for the target structure;
• a probe feature quantity calculating step of calculating a feature quantity showing a cross-sectional area of one or more kinds of probes for the target structure,
• 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 and
• an invariant conversion step of converting the second feature quantity into an invariant with respect to rotation of the pocket structure to calculate a second invariant feature quantity,
• wherein a pocket structure bound to a pocket that is an active site of a target protein is designated as the target structure in the target structure designating step,
• a three-dimensional structure of the pocket structure is acquired with a plurality of virtual spheres in the three-dimensional structure acquiring step,
• a second feature quantity of the pocket structure acquired in the three-dimensional structure acquiring step is calculated using an amino acid as a probe in the probe feature quantity calculating step, and
• data capacity is reduced by the conversion into the invariant.

A feature quantity calculating method comprising:

• a target structure designating step of designating a target structure formed of a plurality of unit structures having chemical properties;
• and
• a three-dimensional structure acquiring step of acquiring a three-dimensional structure from the plurality of unit structures for the target structure;
• and
• a probe feature quantity calculating step of calculating a feature quantity showing a cross-sectional area of one or more kinds of probes for the target structure,
• 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, and
• an invariant conversion step of converting the third feature quantity into an invariant with respect to rotation of the compound to calculate a third invariant feature quantity,
• wherein a compound is designated as the target structure in the target structure designating step,
• a three-dimensional structure of the compound formed of a plurality of atoms is generated in the three-dimensional structure acquiring step,
• a third feature quantity of the three-dimensional structure of the compound acquired in the three-dimensional structure acquiring step is calculated using one or more among one or more kinds of nucleic acid bases, one or more kinds of lipid molecules, one or more kinds of monosaccharide molecules, water, and one or more kinds of ions, as the probes in the probe feature quantity calculating step, and
• data capacity is reduced by the conversion into the invariant.