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Method for screening and producing compound libraries

  • US 6,996,473 B2
  • Filed: 11/21/2001
  • Issued: 02/07/2006
  • Est. Priority Date: 09/14/1998
  • Status: Expired due to Fees
First Claim
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1. A method of screening a compound library or portion thereof by absorption, the method comprising:

  • providing a computer-implemented pharmacokinetic tool comprising an input/output system and a physiological model of a mammalian system of interest;

    the model comprises a selected adjustment parameter and the selected adjustment parameter comprises a value obtained by;

    (i) assigning an initial value to the selected adjustment parameter;

    (ii) inputting first data for a plurality of compounds into the model and running the model to generate output data;

    (iii) comparing the output data with second data for the plurality of compounds;

    (iv) selecting a new value for the selected adjustment parameter such that deviation of the comparison in step (iii) is reduced; and

    (v) replacing the value of the selected adjustment parameter in the model with the new value selected in step (iv);

    providing in vitro permeability and solubility data for a plurality of test samples from the compound library or portion thereof to the computer-implemented pharmacokinetic tool;

    providing initial dose data to the computer-implemented pharmacokinetic tool;

    generating a predicted in viva absorption profile for each of the plurality of test samples with the computer-implemented pharmacokinetic tool; and

    based on the generated absorption profiles, producing a secondary compound library comprising compounds having a desired absorption profile, whereby the compound library or portion thereof is screened by absorption.

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