| Predicate |
Object |
| assignee |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_8e071d18fea054bf8d1420d483e78ed1 |
| classificationCPCAdditional |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/B01J2219-007 |
| classificationCPCInventive |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/C07K1-00
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16B15-00
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16B15-30 |
| classificationIPCInventive |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/C07K1-00
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G06F17-50
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G06F17-30
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16B15-30
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/C07B61-00 |
| filingDate |
1997-09-25-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| grantDate |
2004-08-04-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| inventor |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_af321de5376c481dddda7cf7243f0237
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_d00eabc83260ae3e166748de72437844 |
| publicationDate |
2004-08-04-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationNumber |
EP-1021780-B1 |
| titleOfInvention |
System and method for structure-based drug design that includes accurate prediction of binding free energy |
| abstract |
A system and method for providing improved de novo structure-based drug design that include a method for more accurately predicting binding free energy. The system and method use a coarse-graining model with corresponding knowledge-based potential data to grow candidate molecules or ligands. In light of the present inventions using the coarse-graining model, the novel growth method of the present invention uses a metropolis Monte Carlo selection process which result in a low energy structure that is not necessarily the lowest energy structure, yet a better candidate can result. |
| priorityDate |
1996-09-26-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| type |
http://data.epo.org/linked-data/def/patent/Publication |