Merck + Co., Inc.

Axontologic, Inc.

Richard D Hull

Suresh B Singh

Eugene M Fluder, Jr

Robert B Nachbar

Simon K Kearsley

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.

Chemical structure similarity ranking system and computer-implemented method for same

An extension of the vector space model for computing chemical similarity using textual and chemical descriptors is described. The method uses a chemical and/or textual description of a molecule/chemical and a decomposes a molecule/chemical descriptor matrix by a suitable technique such as singular value decomposition to create a low dimensional representation of the original descriptor space. Similarities between a user probe and the textual and/or chemical descriptors are then computed and ranked.

Text influenced molecular indexing system and computer-implemented and/or computer-assisted method for same

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Colts Neck, NJ, United States of America

Richard D Hull