|Application domain:||Pharmacophore discovery for ACE inhibition|
|Further specification:||Data set describing 28 molecules with 3-dimensional atom/bond facts|
|Pointers:||Contact David Page David.Page@comlab.ox.ac.uk|
|Data complexity:||77 KB (ASCII)|
A pharmacophore for a given activity (such as ACE-inhibition) is a structural property that causes the activity. Pharmacophores are typically described in terms of types of atoms (e.g., hydrogen donors) or functional groups and the pairwise distances among them. The pairwise distances define the geometric arrangement of the atoms or groups that is necessary for them to lock into a particular site of a protein such as ACE. It has long been known that zinc-binding is important for ACE-inhibition. Hydrogen donors and acceptors, and hydrophobic groups should be considered potentially relevant for any pharmacophoric discovery problem.
The 28 molecules in this data set are represented by ``atom'' facts that describe the types of atoms and their x,y,z coordinates. Also present are ``bond'' facts telling which atoms are bonded to each other and telling the types of these bonds. From this information all other necessary information (i.e., types of atoms and groups present in the molecule, pairwise distances between atoms or groups) can be computed. Background predicates were specified that allow the inference of this information.
P-Progol discovered a four-piece pharmacophore with one zinc-binder and three hydrogen acceptors. This pharmacophore appears in all 28 molecules at the 0.75 and 1 Angstrom levels, and 27 molecules at the 0.5 Angstrom level. According to a pharmaceutical expert, this pharmacophore is equivalent to the generally accepted pharmacophore for ACE inhibition.