PTC
Predictive Toxicology Challenge (PTC) carcinogenicity classification of organic compounds, encoded as ILP problems. Each molecule is represented as a graph of atoms and bonds; the task is to predict whether the compound is carcinogenic in rodents.
Tasks: 1 (single task in train/)
273 molecules: positive examples are carcinogenic compounds; negative examples are non-carcinogenic. Atoms include C, N, O, Cl, F, Br, I, S, P, Na, K, Ca, Cu, Zn, Sn, Pb, Te, Y, Si, B, and others. Bond types include single, double, triple, and aromatic.
Head relation: label(Molecule) — molecule Molecule is carcinogenic.
Background relations:
| Relation | Arity | Description |
|---|---|---|
atom(Atom, Molecule, Element) |
3 | Atom Atom belonging to molecule Molecule has element Element |
bond(Bond, Molecule, BondType) |
3 | Bond Bond in molecule Molecule has bond type BondType |
connected(Atom1, Atom2, Bond) |
3 | Atoms Atom1 and Atom2 are connected by bond Bond |
c(E) |
1 | Type-constant: element is carbon |
n(E) |
1 | Type-constant: element is nitrogen |
o(E) |
1 | Type-constant: element is oxygen |
cl(E) |
1 | Type-constant: element is chlorine |
f(E) |
1 | Type-constant: element is fluorine |
br(E) |
1 | Type-constant: element is bromine |
i(E) |
1 | Type-constant: element is iodine |
s(E) |
1 | Type-constant: element is sulphur |
p(E) |
1 | Type-constant: element is phosphorus |
na(E) |
1 | Type-constant: element is sodium |
k(E) |
1 | Type-constant: element is potassium |
ca(E) |
1 | Type-constant: element is calcium |
cu(E) |
1 | Type-constant: element is copper |
zn(E) |
1 | Type-constant: element is zinc |
sn(E) |
1 | Type-constant: element is tin |
pb(E) |
1 | Type-constant: element is lead |
te(E) |
1 | Type-constant: element is tellurium |
y(E) |
1 | Type-constant: element is yttrium |
si(E) |
1 | Type-constant: element is silicon |
b(E) |
1 | Type-constant: element is boron |
h(E) |
1 | Type-constant: element is hydrogen |
eq(T) |
1 | Type-constant: bond type is single (=) |
hash(T) |
1 | Type-constant: bond type is aromatic (#) |
negative(T) |
1 | Type-constant: bond type is negative/double |
none(T) |
1 | Type-constant: no bond type specified |
Task statistics
| task_name | num_bk_facts | num_bk_relations | num_pos_examples | num_neg_examples |
|---|---|---|---|---|
PTC |
49495 | 28 | 121 | 152 |
Source: Helma, C., King, R. D., Kramer, S., and Srinivasan, A. "The Predictive Toxicology Challenge 2000–2001." Bioinformatics, 17(1), 107–108, 2001.