http://rdf.ncbi.nlm.nih.gov/pubchem/patent/EP-2065818-A1
Outgoing Links
| Predicate | Object |
|---|---|
| assignee | http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_b7e87f29e0db9416800cab4f60f6c468 |
| classificationCPCAdditional | http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16B15-00 |
| classificationCPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16C20-50 http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16B15-30 |
| classificationIPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G01N33-48 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G06F17-50 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16B15-30 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/C40B30-02 |
| filingDate | 2007-09-20-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| inventor | http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_cd5bf23ea4a5bba36df38988c51a872e http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_d656d055c9e0c5c794859fd16833a0e3 |
| publicationDate | 2009-06-03-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationNumber | EP-2065818-A1 |
| titleOfInvention | Method of searching for ligand |
| abstract | Disclosed is a method of searching for a ligand capable of binding to a target biomacromolecule, comprising the step of: n(1) subjecting a number of low-molecular compounds to docking simulation, based on three-dimensional structural data concerning the low-molecular compounds and three-dimensional structural data concerning a ligand-binding region of the target biomacromolecule, to calculate a docking score for each of the low-molecular compounds, and simultaneously acquire three-dimensional positional data which enable each of the low-molecular compounds to stably bind within the ligand-binding region, n(2) acquiring, from among the three-dimensional positional data obtained, all three-dimensional positional data concerning one or more molecular fragments, with respect to each of low-molecular compounds belonging to a higher group based on docking scores, n(3) counting the three-dimensional positional data concerning each molecular fragment obtained, for each of the molecular fragments, n(4) selecting the type and the three-dimensional positional data of a molecular fragment which shows a localization tendency, based on the counting data, and n(5) selecting one or more molecular fragments from among characteristic molecular fragments determined, and determining a compound which satisfies the characteristic molecular fragments. |
| isCitedBy | http://rdf.ncbi.nlm.nih.gov/pubchem/patent/RU-2607039-C2 |
| priorityDate | 2006-09-21-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| type | http://data.epo.org/linked-data/def/patent/Publication |
Incoming Links
Total number of triples: 24.