Query-based molecule optimization and applications to functional molecule discovery
US12367397B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Sep 10, 2020 |
| Grant date | Jul 22, 2025 |
| Priority date | — |
| Expiry date | Feb 22, 2043 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG06N20/00
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
A query-based generic end-to-end molecular optimization (“QMO”) system framework, method and computer program product for optimizing molecules, such as for accelerating drug discovery. The QMO framework decouples representation learning and guided search and applies to any plug-in encoder-decoder with continuous latent representations. QMO framework directly incorporates evaluations based on chemical modeling, analysis packages, and pre-trained machine-learned prediction models for efficient molecule optimization using a query-based guided search method based on zeroth order optimization. The QMO features efficient guided search with molecular property evaluations and constraints obtained using the predictive models and chemical modeling and analysis packages. QMO tasks include optimizing drug-likeness and penalized log P scores with similarity constraints and improving the target binding affinity of existing drugs to pathogens such as the SARS-CoV-2 main protease protein while preserving the desired drug properties. QMO tasks further improves optimizing antimicrobial peptides toward lower toxicity.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.