Classification of Chemical Compound Pharmacophore Structures
Bona, Andrej and Laflamme, Claude
(1999)
Classification of Chemical Compound Pharmacophore Structures.
Canadian Industrial Problem Solving Workshops > 3rd IPSW [Victoria 31/5/1999 - 4/5/1999].
Full text available as: Abstract/SummaryA pharmacophore is a structural abstraction of the interactions between various functional group types in a compound. They are described by a spatial representation of these groups as centres (or vertices) of geometrical polyhedra, together with pairwise distances between distances.
We provide an analysis that facilitates counting 3 and 4 centre pharmacophores, including a mathematical model for distance interval ratios, triangle and other inequality requirements for feasible triangles and tetrahedra, and symmetries.
Beside spatial symmetries and and distance similarities for each edge of the polyhedra, there does not appear to be any other relevant structural similarity feature between two pharmacophores that can be used to reduce the classification of a typical compound. | Item Type: | Study Group Report |
|---|
| Study Group: | Canadian Industrial Problem Solving Workshops > 3rd IPSW [Victoria 31/5/1999 - 4/5/1999] |
|---|
| Company Name: | Searle Corporation |
|---|
| Industrial Sector: | Medical and pharmaceutical |
|---|
| Additional Contributors: | Batten, Lynn and Bohun, C. Sean and Doman, Tom and Drew, John and Edwards, Rod and Kutay, Susan and McCrea, Devon and Myrvold, Wendy and Ruskey, Frank and Sawada, Joe and van den Driessche, Pauline and Vander Kloet, Jana and Wood, Kathryn L. B. |
|---|
| ID Code: | 161 |
|---|
| Deposited By: | Michele Taroni |
|---|
| Deposited On: | 07 October 2008 |
|---|
Problem StatementThere is a staggeringly large number of "drug-like" chemical compounds that can be made, but to date only a tiny fraction have been made and characterized.
The main hope in a classification is the existence of a similarity pattern in the chemical structures, called "pharmacophore". Compounds matching the same pharmacophore interact with biological molecules (enzymes, receptors, etc) in a similar fashion, and a classification of these pharmacophores would be considered an enormous breakthrough in drug discovery.
An immediate question is to estimate the number of pharmacophores. Mathematically, this is a question about how a an object with a small, fixed number of pharmacophoric features fills a cavity, but also an exploration of the minimum set of objects required to display all pharmacophoric elements in all possible geometric arrangements. Archive Staff Only: edit this record
|
