Methods, devices and uses thereof for screening molecules
By constructing a mapping relationship between the simplified molecular linear formula of the ligand molecule and the molecular structure, extracting and clustering the molecular skeleton, the problem of insufficient molecular screening accuracy in existing technologies is solved, and more efficient molecular screening and recommendation are achieved, which is suitable for the early stages of drug development.
Patent Information
- Application Number
- CN202111639419.8
- Authority / Receiving Office
- CN · China
- Patent Type
- Patents(China)
- Current Assignee / Owner
- Filing Date
- 2021-12-29
- Publication Date
- 2025-10-14
- Estimated Expiration
- 2041-12-29
AI Technical Summary
In the existing technology, molecular structure-based screening methods easily lead to the filtering out of molecules that are helpful for subsequent development, resulting in insufficient accuracy of molecular screening. Especially in the early stages of drug development, it is difficult to effectively recommend reasonable molecules for synthesis and testing.
By obtaining the mapping relationship between the simplified molecular linear formula of the ligand molecule and the molecular structure, extracting the molecular skeleton, and clustering based on these mapping relationships, a mapping relationship between the skeleton class and the molecular structure is constructed. Molecular screening is performed based on the information of successful molecular docking to improve the accuracy and convenience of screening.
It improves the accuracy and convenience of molecular screening, can better assist in recommending reasonable molecules to enter the synthesis and testing stages, adapts to the screening of molecular libraries of different scales, conforms to the experience of drug development, and improves the effectiveness of molecular screening.