Patent ID: 7194359

Claim:
A method for estimating an accuracy of a molecular properties model comprising: selecting a dataset, wherein the dataset includes at least one molecule description in a form appropriate for the molecular properties model and a value for a molecular property; providing the dataset to the molecular properties model to obtain a prediction for each molecule represented by a molecule description in the dataset; and estimating a confidence interval or bound on the accuracy of the molecular properties model in generating a prediction for a test molecule, based on the obtained predictions, relative to a selected measure of performance, wherein the molecular properties model generates predictions related to a property of interest selected from at least one of a physiological activity, pharmacokinetic property, pharmacodynamic property, physiological or pharmacological activity, toxicity or selectivity; a chemical property including reactivity, binding affinity, pKa, or a property of a specific atom or bond in a molecule; or a physical property including melting point, solubility, a membrane permeability, or a force-field parameter.