DrugPropertyCalculator is used to search for normalized drug names and calculate molecular descriptors. The code uses preon package for the name normalization and search.
The example input from tests/example_input.txt
adenocard
bg8967
diflucan
ibrutinib
bivalirudin
The example output for the following drug names:
| Original Name | ChEMBL ID | Match | Name | Smiles | Targets | HBA | HBD | tPSA | AvgMolecularWeight | AromaticRings | ChiralCentres | HeavyAtoms | LogP | Refractivity | RuleOfThree | RuleOfFive | Score | Rank |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| adenocard | CHEMBL477 | exact | ADENOSINE | Nc1ncnc2c1ncn2[C@@H]1OC@HC@@H[C@H]1O | 163.0 | 9 | 4 | 139,54 | 267,25 | 2 | 4 | 19 | -1,98 | 62,74 | FALSE | TRUE | 0,77 | 3 |
| bg8967 | CHEMBL2103749 | exact | BIVALIRUDIN | CCC@HC@HC(=O)N1CCC[C@H]1C(=O)NC@@HC(=O)NC@@HC(=O)NC@@HC(=O)NC@@HC(=O)O | 5.0 | 29 | 28 | 901,57 | 2180,32 | 3 | 16 | 155 | -8,12 | 539,81 | FALSE | FALSE | -9,86 | 4 |
| bivalirudin | CHEMBL2103749 | exact | BIVALIRUDIN | CCC@HC@HC(=O)N1CCC[C@H]1C(=O)NC@@HC(=O)NC@@HC(=O)NC@@HC(=O)NC@@HC(=O)O | 5.0 | 29 | 28 | 901,57 | 2180,32 | 3 | 16 | 155 | -8,12 | 539,81 | FALSE | FALSE | -9,86 | 4 |
| diflucan | CHEMBL106 | exact | FLUCONAZOLE | OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | 368.0 | 7 | 1 | 81,65 | 306,28 | 3 | 0 | 22 | 0,74 | 70,3 | FALSE | TRUE | 1,99 | 1 |
| ibrutinib | CHEMBL1873475 | exact | IBRUTINIB | C=CC(=O)N1CCCC@@HC1 | 404.0 | 7 | 1 | 99,16 | 440,51 | 4 | 1 | 33 | 4,22 | 126,74 | FALSE | TRUE | 1,72 | 2 |
A list of commands to execute (the tool takes 1-2 min to run):
git clone git@github.com:kate-simonova/DrugPropertyCalculator.git
cd DrugPropertyCalculator
./run.sh tests/table_input.csv