MOLECULAR HOLOGRAM QSAR

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.