Back to results
US 2004/0024531 A1Published application
Structural unit analysis
AssigneeTripos, Inc.
InventorStephan Reiling
Life of this patent
Estimating the term…
Abstract
A computer implemented method is disclosed for analyzing a large data set of chemical compounds for which there is a measured activity in the same assay for each compound to determine the structural units which are responsible for the observed activity of the compounds.
Claims1
A computer assisted method for determining the molecular structures common to a series of molecules which are responsible for the measured activity of the molecules comprising the following steps:
- a. fragmenting the molecules into structural units;
- b. determining all combinations of the structural units which may be formed from the individual units and associating the activities of the molecules from which the combinations are derived with each structural unit and each combination;
- c. testing to determine whether the association of the structural unit or combination of structural units is relevant to the measured activity;
- and
- d. outputting in a manner demonstrating their association the relevant structural units and associated activities.
2 more elements
Dependencies are inferred from the claim text.