Computational method for classifying and predicting ligand docking conformations
US11521712B2 · kind B2 · utility
1Cited by
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24Claims
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Key dates
| Filing date | May 18, 2018 |
| Grant date | Dec 6, 2022 |
| Priority date | — |
| Expiry date | Oct 7, 2041 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C20/64
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
A computer-implemented method for predicting a conformation of a ligand docked into a protein is disclosed. According to some embodiments, the method may include determining one or more poses of the ligand in the protein, the poses being representative conformations of the ligand. The method may also include determining, using a neural network, energy scores of the poses. The method may further include determining a proper conformation for the docked ligand based on the energy scores.
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