| Predicate |
Object |
| assignee |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_1f58ff27fb950e935bc8d43d87281b23
http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_40a376e7f79165606f9298c19f7566a8 |
| classificationCPCInventive |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16C20-50
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16C10-00 |
| classificationIPCInventive |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16C20-50
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16C10-00 |
| filingDate |
2019-10-25-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| inventor |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_368c1c172e54f7585d41b39561b27299
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_f784f01e3d74b3e43f56e7e10756f3fe
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_37c74729da98b7002b26dedcf3d2568f
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_fa5fb949c08377301e2c9e280661e521
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_7e090970b837d681ba4c15e3688c30b8 |
| publicationDate |
2021-04-27-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationNumber |
CN-112712858-A |
| titleOfInvention |
Prediction method for crystal structure formation of two drugs |
| abstract |
The invention provides a computer-aided drug design method for predicting the structure of a drug eutectic or co-amorphous substance, which is characterized in that on the basis of acquiring the structure information of a drug, whether a hydrogen bond effect can be formed by the combination of the two drugs is calculated based on the surface energy of the electrostatic potential (MEPS) between the molecules of the two drugs, and then a molecular dynamics simulation (MD) method and the free energy calculation of the molecular mechanics-Boltzmann poisson surface area (MM-PBSA) are further adopted to establish a rapid, efficient and accurate prediction system for the structure of the two drugs eutectic or co-amorphous substance. |
| priorityDate |
2019-10-25-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| type |
http://data.epo.org/linked-data/def/patent/Publication |