Patent ID: 6185506
Filing Date: 2001-02-06
Classification: B01J,G16B,G16C,Y10S

Abstract:
A computer implemented method for characterizing the relative validity or usefulness of molecular structural descriptors using multiple literature data sets containing a variety of chemical structures and associated activities comprising the following steps:a. applying the molecular structural descriptors to all compounds represented in each data set to derive descriptor values;b. constructing a Patterson plot for each molecular structural descriptor for each data set using the descriptor values for the compounds in each data set and their associated activities;c. determining the appropriate Paterson plot line and the corresponding density ratio for each molecular structural descriptor for each data set;d. establishing a cut-off value for the Patterson plot density ratio;e. determining the number of data sets for each molecular structural descriptor for which the Patterson plots having a density ratio greater than the predetermined cut-off value; andf. creating a ranking ratio for each molecular structural descriptor in which the numerator is the number determined in step d and the denominator is the number of data sets, said ranking ratio for each molecular structural descriptor being representative of the relative validity or usefulness of each molecular structural descriptor wherein higher values of the ranking ratio represent a higher degree of validity/usefulness.