Patent ID: 7139739

Claim:
A method of mapping a set of input patterns to an m-dimensional space, wherein each pattern represents a compound selected from a database of compounds, the method comprising the steps of: (a) selecting k patterns from said set of input patterns to form a subset of patterns {p i , i=1, . . . , k}; (b) determining at least some pairwise relationships between at least some of the patterns in said subset of patterns {p i } (c) mapping the patterns {p i } into a set of images in an m-dimensional space {p i →y i , i=1, 2, . . . k, y i ∈R m ) so that at least some of the pairwise distances between at least some of the images {y i } are representative of the relationships of the respective patterns {p i }; (d) determining a set of n attributes for each pattern in said subset of patterns {p i } {x i , i=1, 2, . . . k, x i ∈R n }; (e) forming a training set T={(x i , y i ), i=1, 2, . . . k}; (f) using a supervised machine learning technique to determine a mapping function based on the training set T; and (g) using said mapping function determined in step (f) to map additional patterns.