Patents Assigned to Acclerys Software, Inc.
  • Prediction of molecular polar surface area and bioabsorption
    Patent number: 7113870
    Abstract: The polar surface area of molecules is computed without reference to three dimensional molecular structures using a linear equation incorporating counts of nitrogens, oxygens, and related atom clusters. Methods and systems for predicting intestinal absorption and blood brain barrier penetration of candidate compounds use the polar surface area and the octanol/water partition coefficient as descriptors.
    Type: Grant
    Filed: October 11, 2002
    Date of Patent: September 26, 2006
    Assignee: Acclerys Software, Inc.
    Inventors: William J. Egan, Giorgio Lauri