Patent ID: 6957151

Claim:
A method for solubility determination of at least one candidate compound, the method comprising: identifying a plurality of descriptors forming an initial descriptor set wherein each descriptor relates to a property of the candidate compound; performing a correlation analysis to identify a plurality of substantially correlated descriptors within the initial descriptor set; forming a reduced descriptor set from the initial descriptor set wherein selected correlated descriptors are retained from the plurality of substantially correlated descriptors, and wherein at least one retained descriptor comprises a composite descriptor <HBD>*<HBA> wherein <HBD> is a descriptor representing the number of hydrogen bond donors in the candidate compound and <HBA> is a descriptor representing the number of hydrogen bond acceptors in the candidate compound; identifying solubility information and descriptor values associated with the reduced descriptor set for a plurality of known compounds forming a training data set; identifying a solubility equation based on a selected subset of descriptors contained in the reduced descriptor set and derived using the solubility information and descriptor values for the plurality of known compounds contained in the training data set; and applying the solubility equation to the descriptor information for the at least one candidate compound to thereby determine the solubility for the at least one candidate compound.