infiniSee finds molecules of interest in chemistry spaces of (almost) infinite size. Given a template or query molecule, infiniSee returns similar molecules from these chemistry spaces — or from screening libraries. infiniSee can:
Under the hood lies the FTrees similarity engine. FTrees employs a fuzzy pharmacophore descriptor that is able to pick out structurally distinct (therefore distant) molecules that are actually close neighbors in pharmacophore space. This offers the clear advantage of being able to retrieve the most interesting molecules, well beyond the obvious analogs.