Patent ID: 7117187
Filing Date: 2006-10-03
Classification: G06F,G06K

Abstract:
1. A computer method of mapping one or more combinatorial libraries large multi-dimensional data sets from an N-dimensional space to an M-dimensional space, wherein N is greater than M, comprising: (a) selecting a sample of points from a multi-dimensional data set, each point in the sample of points having an associated set of N-dimensional coordinates representing features of a compound or a building block of a compound in said one or more combinatorial libraries; (b) non-linearly mapping the sample of points to produce for each point in the sample of points an associated set of M-dimensional training coordinates so that the pairwise distances between the points are representative of the relationships of the respective patterns; (c) selecting a first sub-set of points from the sample of points; (d) determining a first non-linear function for the first sub-set of points that maps the associated set of N-dimensional coordinates for each point in the first sub-set of points to a set of M-dimensional coordinates, wherein the first non-linear function represents a first relationship between the set of N-dimensional coordinates of the first sub-set of points and the associated set of M-dimensional training coordinates; (e) selecting a second sub-set of points from the sample of points; (f) determining a second non-linear function for the second sub-set of points that maps the associated set of N-dimensional coordinates for each point in the second sub-set of points to a set of M-dimensional coordinates, wherein the second non-linear function represents a second relationship between the set of N-dimensional coordinates of the second sub-set of points and the associated set of M-dimensional training coordinates; and (g) mapping additional points from the multi-dimensional data set to the M-dimensional space using at least one of the first and second non-linear functions, thereby generating a set of M-dimensional coordinates for each of the additional points and identifying the structure and topology of the data and the interrelationships and associations of selected compounds in said one or more combinatorial libraries.