IcePick: A flexible surface-based system for molecular diversity

IcePick is a system for computationally selecting diverse sets of molecules . It computes the dissimilarity of the surface-accessible features of two m olecules, taking into account conformational flexibility. Then, the intrins ic diversity of an entire set of molecules is calculated from a spanning tr ee over the pairwise dissimilarities. IcePick's dissimilarity measure is co mpared against traditional 2D topological approaches, and the spanning tree diversity measure is compared against commonly used variance techniques. T he method has proven easy to implement and is fast enough to be used in sel ection of reactants for numerous production-sized combinatorial libraries.