| abstract |
The invention provides a method of operating a computer system, and a corresponding computer system, for performing a discrete substructural analysis. First, a database of molecular structures is accessed. The database is searchable by molecular structure information and biological and/or chemical properties. In said database, a set of molecules is identified that have a given biological and/or chemical property. Fragments of the molecules in said subset are then determined, and a score value is calculated for each fragment, indicating the contribution of the respective fragment to said given biological and/or chemical property. Finally, a reiteration process is performed by analyzing the determined fragments and calculated scores values, whereby first at least one fragment is selected that has a score value indicating high contribution to said biological and/or chemical property, and then the steps of accessing, identifying, determining and calculating are repeated. Fragments may be any structural subunit of the molecules. The biological and/or chemical properties include biochemical, pharmacological, toxicological, pesticidal, herbicidal and catalytic properties. The invention is preferably used for DNA backsequencing or drug discovery. Preferred embodiments include an reiteration process that increases the fragment size in each iteration, the use of generiy substructures, and an annealing process that glues fragments together. |