Patent ID: 7006921

Claim:
A software implemented methodology for determining the pK a of a molecule of interest comprising the following steps: a) determine the hierarchical atom type connectivity tree noting the number of times each atom type occurs for each ionizable group on each molecule of a series of molecules for which an experimentally determined pK a is known; b) place each of the determined atom types noting the number of times each atom type occurs for each hierarchically determined connectivity tree in a row of a data table along with the experimentally determined pK a of the molecule from which the tree was determined; c) using the partial least squares (PLS) statistical methodology, extract coefficients associated with each atom type represented at each hierarchical level; d) determine the hierarchical atom type connectivity tree noting the number of times each atom type occurs for the molecule of interest; and e) multiply the number of occurrences of each atom type in the molecule of interest by the PLS coefficient determined for that atom type and sum the resulting multiplications to obtain the predicted pK a .