Patent ID: 6081766
Filing Date: 2000-06-27
Classification: C07K,G16C,Y10S

Abstract:
A method for designing a molecule, said method comprisingselecting a plurality of molecules, each one of said molecules having at least one pose;selecting a training set having a pose for each one of said molecules;constructing a model for determining a predicted result of an assay for a measure of activity relating to a set of desired physical properties for said molecule, and for determining a confidence measure for said predicted result;operating said model for a first pose of a first molecule in said training set to produce a predicted result and a confidence measure for said first pose;operating said model for a second pose of said first molecule to produce a predicted result and a confidence measure for said second pose;conditionally modifying said model in response to a difference between said predicted result and a result of an actual said assay conducted for said molecule;conditionally modifying said training set to replace said first pose with said second pose in response to a difference between said predicted result for said first pose and said predicted result for said second pose;repeating said steps of operating said model for said first and second poses, and conditionally modifying said model and said training set, until a predetermined condition is reached;operating said model for a pose of a new molecule, said new molecule not being in said training set, to produce a predicted result and a confidence measure for said new molecule;conditionally conducting an assay for said new molecule in response to said predicted result and said confidence measure;repeating said steps of operating said model for a pose of a new molecule and conditionally conducting an assay for said new molecule, until a predetermined condition is reached.