International Business Machines Corporation

Daniel E Platt

Michael C Pitman

Laxmi Priya Parida

Benjamin David Silverman

Embodiments of the invention include systems and methods for protecting study participant data for aggregate analysis. Aspects include sending a broker encryption key to a plurality of subjects. Aspects also include receiving double-encrypted subject data from the plurality of subjects. Aspects also include decrypting the double-encrypted subject data with a broker decryption key to generate single-encrypted subject data for the plurality of subjects. Aspects also include aggregating the single-encrypted subject data for the plurality of subjects to generate an aggregated single-homomorphically encrypted data set. Aspects also include including a plurality of random factors in the aggregated single-encrypted data set. Aspects also include sending the aggregated single-homomorphically encrypted data set to a researcher.

Protecting study participant data for aggregate analysis

A method in a data processing system for generating and storing in a database at least one descriptor vector and at least one reference frame for at least one region of a molecule includes a step of generating an entry including: i) a key derived from the at least one descriptor vector, wherein the key identifies the at least one region, and ii) a set of axes derived from property distribution information of the at least one region, the set of axes characterizing the at least one region. The method further includes steps of applying a mapping to the descriptor vector associated with the at least one region based on preselected criteria and storing the entry in a memory, wherein the key is associated with the entry such that the key indexes the entry for retrieval thereof.

Similarity searching of molecules based upon descriptor vectors characterizing molecular regions

The method of the present invention transforms descriptor vectors that characterize items partitioned into groups into a space that discriminates between those groups in a well defined optimal sense. First data is generated that represents a differences between the groups of descriptor vectors. Second data is generated representing variation within the groups of descriptor vectors. A set of component vectors is then identified that maximizes an F distributed criterion function that measures differences of descriptor vectors between groups relative to variations of descriptor vectors within groups. A statistic is generated for subsets of the component vectors. For each particular subset of component vectors, a probability value for the statistic associated with the particular subset is calculated. The subset with the minimum probability value is selected. Finally, one or more of the descriptor vectors for the items are mapped to a space corresponding to the selected subset of component vectors.

Method and apparatus for mapping components of descriptor vectors to a space that discriminates between groups

The method of the present invention transforms descriptor vectors that characterize molecular complexes partitioned into groups into a space that discriminates between those groups in a well defined optimal sense. First data is generated that represents a differences between the groups of descriptor vectors. Second data is generated representing variation within the groups of descriptor vectors. A set of component vectors is then identified that maximizes an F distributed criterion function that measures differences of desciptor vectors between groups relative to varations of descriptor vectors within groups. A statistic is generated for subsets of the component vectors. For each particular subset of component vectors, a probability value for the statistic associated with the particular subset is calculated. The subset with the minimum probability value is selected. Finally, one or more of the descriptor vectors for the molecular vs complexes are mapped to a space corresponding to the selected subset of component vectors.

Method and apparatus for mapping components of descriptor vectors for molecular complexes to a space that discriminates between groups

A computer-based method and system describes molecules in a most fundamental and compact way using a set of attributes of the molecule derived from data representing the atomic structure and atomic charge of the molecule. The attributes include the shape of the molecule as defined by the moment of inertia of the molecule, the charge distribution of the molecule as defined by a novel representation of molecular quadrupole, and/or attributes that represent the relationship of the shape to the charge distribution of the molecule. A set of these physical attributes are represented by a set of descriptors. The set of descriptors may be used for molecular matching and activity prediction, as well as in 3D-QSAR analysis.

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Bedford Hills, NY, United States of America

Daniel E Platt