Method for calculating a characteristic property of a molecule by correlation analysis

摘要

Methods, including computer implemented methods for calculating a characteristic property of a molecule from the 3D-structure of the molecule by correlation analysis, in which the characteristic property is equal to a contribution from the substituent parts of the molecule and a contribution from some measured property of the molecule such as the hydrophobicity and the contribution to the characteristic property from substituent parts of the molecule is equal to a function of the distance of the substituent part to a reaction center multiplied by a weight factor and substantially the same functional form of the distance function is used for calculating the contribution for each substituent part.