http://rdf.ncbi.nlm.nih.gov/pubchem/patent/WO-2021003834-A1
Outgoing Links
| Predicate | Object |
|---|---|
| assignee | http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_cdd4d9842010fb14ed2a32c5850858dd |
| classificationCPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16C20-50 http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G06N3-045 http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16C20-70 http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G06N20-10 |
| classificationIPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16C20-70 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16C20-50 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G06N3-04 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G06N20-10 |
| filingDate | 2019-09-05-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| inventor | http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_45ef77bdac5176eef59b6fe3fa9b0535 http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_0662c3a2febdd1d60adf6afd5301ef36 http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_fb5def6cf56b72e3128ccd61cf5d5f2d http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_4fc3cf47a398c0f4a4e2ee64d13a5f19 http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_c7bee18d9d2d66b69fa88443ed7fca30 http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_f6dbb8ab1387e6ff7745281950ff7f98 |
| publicationDate | 2021-01-14-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationNumber | WO-2021003834-A1 |
| titleOfInvention | Small-molecule drug cytochrome p450 metabolism locus prediction method |
| abstract | Disclosed is a small-molecule drug cytochrome P450 metabolism locus prediction method. A machine learning model WhichCyp based on a support vector machine classifier is used for predicting a substrate with small molecules belonging to one or multiple subtypes of the cytochrome P450 enzyme subtypes 1A2, 2C9, 2C19, 2D6 and 3A4; by means of a machine learning model based on a convolutional neural network, prediction and sorting are conducted on the corresponding subtype of the cytochrome P450 enzyme and metabolism loci of small-molecule drugs; calculation and evaluation are conducted on the thermodynamic and dynamic interaction of a complete cytochrome P450 enzyme system and complete molecules; high-precision MMGBSA calculation is conducted on each conformation, and the binding energy of different small-molecule conformations and a cytochrome P450 enzyme is obtained; the process is trained by means of a collected small-molecule training set until the prediction accuracy is greater than 80 percent. Accordingly, the accuracy of prediction is improved. |
| priorityDate | 2019-07-12-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| type | http://data.epo.org/linked-data/def/patent/Publication |
Incoming Links
Total number of triples: 257.