Schätzsystem, Verfahren zur Schätzung der Molekularen Konformation und Schätzprogramm

Details

Veröffentlichungs-Nr.

EP4769418

Anmeldetag

29. Oktober 2024

Veröffentlichung

8. Mai 2025

Rechtsraum

EP

IPC

G16C10/00, G16C20/00

Abstract

An estimation system comprises at least one processor. The at least one processor acquires a target molecule model representing a conformation of a target molecule, generates a molecule-of-interest model representing a conformation of a molecule of interest, the molecule of interest being a molecule capable of binding to the target molecule, calculates energy of interaction between the molecule of interest and the target molecule as intermolecular interaction energy based on a positional relationship between the target molecule model and the molecule-of-interest model, calculates energy of interaction in the molecule of interest as intramolecular interaction energy, and estimates a conformation of the molecule of interest based on the intermolecular interaction energy and the intramolecular interaction energy.

Anmelder

Firma

Chugai Seiyaku Kabushiki Kaisha

Land

🇯🇵 Japan

Fachgebiete