System and method for de novo drug discovery
US11615324B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Feb 12, 2021 |
| Grant date | Mar 28, 2023 |
| Priority date | — |
| Expiry date | Aug 28, 2041 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C20/70
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
A system and method for de novo drug discovery using machine learning algorithms. In a preferred embodiment, de novo drug discovery is performed via data enrichment and interpolation/perturbation of molecule models within the latent space, wherein molecules with certain characteristics can be generated and tested in relation to one or more targeted receptors. Filtering methods may be used to determine active novel molecules by filtering out non-active molecules and contain activity predictors to better navigate the molecule-receptor domain. The system may comprise neural networks trained to reconstruct known ligand-receptors pairs and from the reconstruction model interpolate and perturb the model such that novel and unique molecules are discovered. A second preferred embodiment trains a variational autoencoder coupled with a bioactivity model to predict molecules exhibiting a range of desired properties.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.