METHOD AND APPARATUS FOR ANALYSIS OF MOLECULAR COMBINATION BASED ON COMPUTATIONS OF SHAPE COMPLEMENTARITY USING BASIS EXPANSIONS

摘要

A method and apparatus for analysis of molecular combinations featuring two or more molecular subsets is described. The method computes the shape complementarity of the system utilizing a basis expansion representing molecular shapes of the first and second molecular subsets in a coordinate system. The precomputed sets of translated expansion coefficients for the first molecular subset are first constructed via application of a translation operator to a reference set of expansion coefficients and then stored on a computer recordable medium for later retrieval. Then a shape complementarity score, representing a correlation of the first and second molecular subsets, is computed via suitable application of rotation operators to both the stored translated expansion coefficients of the first molecular subset, and the reference expansion coefficients for the second molecular subset, over the sequence of different sampled configurations for the molecular combination. The application of a translation operator prior to one or more rotation operator(s) has significant and beneficial implications for hardware-based implementations of the method, embodiments of which in the context of a hardware apparatus will also be described.