http://rdf.ncbi.nlm.nih.gov/pubchem/patent/JP-2019020791-A
Outgoing Links
| Predicate | Object |
|---|---|
| assignee | http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_7c45f3f15395ecd80506aa6c37fe3cb5 |
| classificationIPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G06Q10-04 |
| filingDate | 2017-07-12-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| inventor | http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_cbaecca9c48ec9fd64ecf4f135bd9e01 http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_07ccd0579479ee33dd2d2da1fab03a76 http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_0a72b0180fe50f94012e3e9a8844d407 |
| publicationDate | 2019-02-07-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationNumber | JP-2019020791-A |
| titleOfInvention | Toxicity prediction method and use thereof |
| abstract | It is an object of the present invention to provide a compound toxicity predicting means capable of obtaining a prediction result having high accuracy and reliability and easy to evaluate. (1) receiving structural information of a test compound input by a user; (2) generating a three-dimensional molecular structure having an optimized structure based on the received structural information; (3) one or more molecules using the three-dimensional molecular structure and including at least one molecular descriptor selected from the group consisting of a three-dimensional molecular descriptor, a four-dimensional molecular descriptor, and a quantum chemical molecular descriptor A step of calculating a descriptor value; and (4) a toxicity prediction model calculating a probability of the presence or absence of toxicity of the test compound using the value of the molecular descriptor, wherein the probability of toxicity and toxicity The step of 100% when the probability of absence is added, and the step of (5) outputting the calculated probability are executed to predict the toxicity of the compound. [Selection] Figure 1 |
| isCitedBy | http://rdf.ncbi.nlm.nih.gov/pubchem/patent/CN-113707234-B http://rdf.ncbi.nlm.nih.gov/pubchem/patent/CN-111710375-B http://rdf.ncbi.nlm.nih.gov/pubchem/patent/CN-113707234-A http://rdf.ncbi.nlm.nih.gov/pubchem/patent/CN-111755078-B http://rdf.ncbi.nlm.nih.gov/pubchem/patent/CN-111755078-A http://rdf.ncbi.nlm.nih.gov/pubchem/patent/CN-111710375-A http://rdf.ncbi.nlm.nih.gov/pubchem/patent/WO-2022181420-A1 |
| priorityDate | 2017-07-12-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| type | http://data.epo.org/linked-data/def/patent/Publication |
Incoming Links
Total number of triples: 51.