http://rdf.ncbi.nlm.nih.gov/pubchem/patent/CN-114882940-B
Outgoing Links
| Predicate | Object |
|---|---|
| classificationCPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16B15-30 |
| classificationIPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16B15-30 |
| filingDate | 2022-03-28-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| grantDate | 2022-11-08-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationDate | 2022-11-08-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationNumber | CN-114882940-B |
| titleOfInvention | A method and device for molecular docking based on coherent Ising machine |
| abstract | The invention relates to a molecular docking method and device based on a coherent Ising machine, belongs to the technical field of drug design, and solves the problems that traditional heuristic algorithms may consume a long time but cannot obtain standard solutions. The method includes: constructing a three-dimensional molecular structure map based on selected drug molecules to obtain a ligand map; constructing a pseudo-atom dot map inside a receptor target based on a selected receptor molecule to obtain a receptor map; Construct a ligand-receptor similarity graph, including multiple vertices and multiple edges between any two vertices, any vertex in the multiple vertices includes the points of the ligand graph and the points of the receptor graph, and determine whether each edge is Exist; construct a pharmacophore model based on the ligand-receptor similarity graph to determine whether the selected drug molecule inhibits the activity of the selected receptor, the pharmacophore model calculates the maximum weight group between the selected drug molecule and the selected receptor as Screening out drug molecule compounds. The pharmacophore model solves molecular simulation problems more quickly and accurately. |
| priorityDate | 2022-03-28-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| type | http://data.epo.org/linked-data/def/patent/Publication |
Incoming Links
Total number of triples: 21.