http://rdf.ncbi.nlm.nih.gov/pubchem/patent/EP-1029297-A2
Outgoing Links
| Predicate | Object |
|---|---|
| assignee | http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_9f1e3c7f9bc2140527cd58aa9f8a009f |
| classificationCPCAdditional | http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/B01J2219-007 http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16B15-00 |
| classificationCPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16C20-60 http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16B15-30 http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16C20-64 http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16B35-00 |
| classificationIPCAdditional | http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G06F19-16 |
| classificationIPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/C07B61-00 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/C07D209-18 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/C07D209-14 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/C07D209-12 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/C07D295-08 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/C07D207-09 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/C07D207-08 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/C07D295-18 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/C07D307-66 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16C20-64 |
| filingDate | 1998-11-04-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| inventor | http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_484094bc2383d31e2d9d512e9106c36f |
| publicationDate | 2000-08-23-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationNumber | EP-1029297-A2 |
| titleOfInvention | Method of virtual retrieval of analogs of lead compounds |
| abstract | The method to rapidly retrieve potentially active analogs of lead compounds according to the invention generates and screens from a large database of 3D multiconformational fingerprints of chemically feasible combinatorial products mainly by modeling the radicals by linking them temporarily to a bulky spacekeeper group, registering such 3D models of the radicals in a combinatorial ghost database, for any molecular structure that is accessible within the ghost database, detecting any atom that displays physical property features of the pharmacophoric type; for the pharmacophores (BPs) detected in each molecular structure, calculating all the distances between the involved atoms in every conformation of this molecule and creating a BP distance distribution density; generating a conformational fingerprint vector that contains all the distance distribution densities of the pharmacophores (BPs); defining a scoring function for each molecular fingerprint accounting for the relative importance of the pharmacophoric features; and comparing these fingerprints to each fingerprint of the potential library according to the above scoring function as maximized for the lead, and retrieving the molecules of the potential library for which the scoring function gives score values less than a specified threshold. <IMAGE> |
| isCitedBy | http://rdf.ncbi.nlm.nih.gov/pubchem/patent/CN-112625729-A |
| priorityDate | 1997-11-04-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| type | http://data.epo.org/linked-data/def/patent/Publication |
Incoming Links
Total number of triples: 74.