Compound Docking Calculation Processing Device Method and Program
Summary
Institute of Science Tokyo filed USPTO patent application US20260099729A1 for a compound docking calculation processing device, method, and program. The invention enables combinatorial optimization in fragment-based compound docking calculations for drug discovery by using fragment decomposition, fragment docking calculation, interaction evaluation, and optimization processing units.
What changed
Institute of Science Tokyo (formerly Tokyo Institute of Technology) filed a patent application with the USPTO for a compound docking calculation processing device, method, and program. The invention addresses fragment-based compound docking by decomposing compounds into fragments, executing docking calculations for each fragment, evaluating fragment interactions and placement candidates, generating evaluation functions, and applying combinatorial optimization to determine optimal fragment pose sets.
Affected parties include pharmaceutical and biotechnology companies engaged in computational drug discovery and fragment-based drug design. The published application makes the technical details of the invention publicly available for examination but does not yet grant enforceable patent rights.
Archived snapshot
Apr 17, 2026GovPing captured this document from the original source. If the source has since changed or been removed, this is the text as it existed at that time.
COMPOUND DOCKING CALCULATION PROCESSING DEVICE, COMPOUND DOCKING CALCULATION PROCESSING METHOD, AND PROGRAM
Application US20260099729A1 Kind: A1 Apr 09, 2026
Assignee
INSTITUTE OF SCIENCE TOKYO
Inventors
Keisuke Yanagiasawa, Yutaka Akiyama, Takuya Fujie, Kazuki Takabatake
Abstract
[Object] To enable combinatorial optimization in fragment-based compound docking calculation. [Solution] A compound docking calculation processing device includes a fragment decomposition unit configured to acquire fragment data indicating fragments of a compound used to perform docking calculation with a target biomolecule, a fragment docking calculation unit configured to execute fragment docking calculation for each fragment, a fragment interaction evaluation unit configured to calculate evaluation values for the fragment placement candidates and the interrelationship between the fragment placement candidates based on the result of fragment docking calculation for each fragment placement candidate and the positional relationship between fragment placement candidates, an evaluation function generation unit configured to generate an evaluation function of giving an evaluation value for a fragment pose set based on the evaluation value, and a combinatorial optimization calculation processing unit configured to calculate a fragment pose set by determining a state that optimize the evaluation function based on combinatorial optimization.
CPC Classifications
G06N 5/01
Filing Date
2025-10-03
Application No.
19349468
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