Chemical Clusters


Introduction Researchers have an increasingly powerful set of cheminformatics tools that they can use to construct and refine libraries of compounds to match complex, multi-parametric sets of data and property values. Similarity searching, clustering, and filtering can all help explore chemical space and reduce an overwhelmingly large set of potential structures to a more manageable subset of representative compounds that might be synthesized or acquired. Time and budgets are key factors in research projects, so…