Patent ID: 7117102
Filing Date: 2006-10-03
Classification: G16C

Abstract:
1. A method of predicting solubility of a chemical compound comprising the steps of: a. identifying an electronically stored library of chemical molecules; b. building a computational model of a solid state of a molecule from said library by assembling a cluster of three or more copies of said molecule using a molecular mechanics method; c. computing energy, packing and interaction parameters from said model; d. computing other descriptors useful for predicting solubility of said molecule; e. repeating steps (b), (c) and (d) for every molecule from said library; f. building a solubility model using a quantitative method, which uses the parameters and descriptors computed in steps (c), (d) and (e); g. repeating steps (b), (c) and (d) for said compound; h. computing predicted solubility of said compound using said model and parameters and descriptors computed for said compound in steps (c), (d) and (e).