Statements (12)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
gptkb:chemical_compound
|
| gptkbp:hasApplication |
machine learning in chemistry
|
| gptkbp:hasInChIKey |
JYFQYFJXQZJZQF-UHFFFAOYSA-N
|
| gptkbp:hasMolecularFormula |
C13H8N2O2
|
| gptkbp:hasRole |
benchmark molecule
|
| gptkbp:hasSMILES |
C1=CC=C2C(=C1)C(=O)N=NC2=O
|
| https://www.w3.org/2000/01/rdf-schema#label |
MUV2
|
| gptkbp:includes |
gptkb:Maximum_Unbiased_Validation_(MUV)_dataset
|
| gptkbp:partOf |
gptkb:MUV_dataset
|
| gptkbp:used_in |
virtual screening
|
| gptkbp:bfsParent |
gptkb:Munich_Re
|
| gptkbp:bfsLayer |
5
|