| Predicate |
Object |
| assignee |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_9f6a3c035cbeb5924dfa5fb5721eca1e
http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_18c4cddc3d6ac5ab27f2d5fa9900ff3d
http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_794d4e9c8290ea85175a2f1a968134bf
http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_fec4d7d331684cb13d3521a4f81f04db
http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_08015ef416a6c09700a69c787985473c |
| classificationCPCAdditional |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16B40-00
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16B45-00
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16B20-00 |
| classificationCPCInventive |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16B15-00
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16B20-30
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16B15-30
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16C20-50
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16B40-00 |
| classificationIPCInventive |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G01N33-50
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/C12Q1-00
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16B15-30
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16B20-30
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16B40-00
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G01N33-48
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16B45-00
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G06F-
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/C12Q1-68 |
| filingDate |
2004-10-14-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| inventor |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_ff8be96781326e78238dd4bf71aaf1ad
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_4da6beb48da13dc490074e84ad90f1cf
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_79298499d8863549b2d9587d4eb3f3aa
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_a057ec8fe6af1591bbd241a0ab2668f7 |
| publicationDate |
2005-04-28-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationNumber |
WO-2005038596-A2 |
| titleOfInvention |
Method and apparatus for estimation of the electrostatic affinity between molecules using a basis expansion |
| abstract |
A method and apparatus for analysis of molecular combinations featuring two or more molecular subsets is described. The computational method estimates the electrostatic affinity of the system (532) via utilization of a basis expansion (529) representing charge density and electrostatic potential functions associated with the first and second molecular subsets in a coordinate system. An electrostatic affinity (530), representing a correlation of the charge density (505) and electrostatic potential functions (506) of the first and second molecular subsets, is computed via suitable application of translation (522) and rotation (524) operators to the basis expansion coefficients (529) over a sequence of different sampled configurations for the molecular combination. The method may also be combined with other methods for computation of shape complementarity in determining a composite or augmented score reflecting both electrostatic affinity and shape complementarity for configurations of a molecular combination. |
| priorityDate |
2003-10-14-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| type |
http://data.epo.org/linked-data/def/patent/Publication |