Axontologic, Inc.

Simon K Kearsley

Suresh B Singh

Richard D Hull

Eugene M Fluder, Jr

Robert B Nachbar

Robert P Sheridan

A novel extension of the vector space model for computing chemical similarity is described. In one embodiment, a method calculates similarity between molecules and molecular descriptors using the singular value composition (SVD) of a molecule/descriptor matrix and, for example, an identity matrix, to create a low dimensional representation of the original descriptor space. Probe or query molecules then can be projected into the low dimensional representation and compared to the molecules from the original matrix.

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Westfield, NJ, United States of America

Simon K Kearsley