http://rdf.ncbi.nlm.nih.gov/pubchem/patent/AU-2021103877-A4
Outgoing Links
| Predicate | Object |
|---|---|
| assignee | http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_ab3722854d765fdec82089babba0ae04 |
| classificationCPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/C12N9-52 http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16B35-20 http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/C12Y304-2402 |
| classificationIPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16B35-20 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/C12N9-52 |
| filingDate | 2021-07-05-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| grantDate | 2021-10-21-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| inventor | http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_540c12213b4736df02beb2c3c00b4a85 http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_2b5d0b3cddbd64d40bf8a45a1a6fe0a1 http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_2af7cdcb4c2c6d0c55342ee791d54fae |
| publicationDate | 2021-10-21-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationNumber | AU-2021103877-A4 |
| titleOfInvention | Virtual screening method for small molecular reversible inhibitors of flavobacterium alkaline metalloproteinase |
| abstract | OF THE DISCLOSURE nThe present invention discloses a virtual screening method for small molecular nreversible inhibitors of flavobacterium alkaline metalloproteinase, belonging to the ntechnical field of marine biology. The method comprises the following steps: ndetermining types of small molecular reversible inhibitors based on known structural ndata derived from flavobacterium alkaline metalloproteinase; testing inhibition nconstants of the types of small molecular reversible inhibitors on the activity of the nflavobacterium alkaline metalloproteinase, and determining constituent compounds of na training set; molecularly docking the compounds in the training set with the nflavobacterium alkaline metalloproteinase; obtaining theoretical binding free energy nand theoretical reversible inhibition constants of the compounds in the training set and nthe flavobacterium alkaline metalloproteinase, making screening rules in combination nwith the test data, and establishing a screening model; and then performing virtual nscreening. The screening method is relatively fast, and can quickly reduce the number nof candidate molecules to reduce time and waste of test materials. n1 |
| priorityDate | 2021-07-05-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| type | http://data.epo.org/linked-data/def/patent/Publication |
Incoming Links
Total number of triples: 51.