Arena Pharmaceuticals, Inc.

Tripos, Inc.

Chemnavigator, Inc.

John R Hurst

Trevor William Heritage

Scott G Hutton

Disclosed herein are systems and methods for information organization whereby characteristics regarding entities are inferred from the characteristics of similar entities. This is referred to herein as a &ldquo;fuzzy similarity join&rdquo; and is exemplified using a chemical similarity join. The disclosed systems and methods are particularly useful for chemical compound analysis in the area of pharmaceutical development.

System and method for database similarity join

Methods which may be implemented in computer systems for screening a database of candidate molecules to determine whether any particular subset of candidate molecules may be docked to a target molecule. These methods determine the force field of a target molecule only once and may be used for screening a large number of candidate molecules.

Methods for identifying a molecule that may bind to a target molecule

A new computer implemented method for discovering structure-activity relationships has been discovered which utilizes weighted 2D fingerprints in conjunction with the PLS statistical methodology. This method produces a robust QSAR technique that can be automated. In addition, the MOLECULAR HOLOGRAM QSAR technique generates high quality QSAR models that are in many cases as good as or better than models arising from use of more complex and time consuming techniques such as CoMFA or Apex-3D.

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San Diego, CA, United States of America

John R Hurst