Streptomyces is the largest genus of Actinobacteria presenting a complex developmental life cycle. Bacteria of these genus play a major role in the production of drugs with natural origin. More than 40% of all known antibiotics are produced by streptomyces spec. though many of these secondary metabolites are also used as chemotherapy or immunosuppressant drugs. An enormous number of crucial data related to this genus have been collected up to the present but the exploiting of the chemical diversity of bioactive compounds produced by this genus is still essential for novel drug discovery. It comes from the University of Freiburg, Germany: http://StreptomeDB.pharmaceutical-bioinformatics.de We are grateful to the authors for creating and curating this database and thank them for allowing us to incorporate its structures in ZINC.

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Chemical Diversity and Clustering

We assess the chemical diversity of a subset by clustering the molecules. First, we sort ligands by increasing molecular weight. Then, we use the SUBSET 1.0 algorithm ( Voigt JH, Bienfait B, Wang S, Nicklaus MC. JCICS, 2001, 41, 702-12) to progressively select compounds that differ from those previously selected by at least the Tanimoto cutoff, using ChemAxon default fingerprints. The resulting representatives have two interesting properties:

  • 1) Each representative differs from all the others by at least the Tanitmoto cutoff and
  • 2) All the molecules in the subset are within the Tanimoto cutoff of at least one representative.
Thus the representatives can be said to "cover" the chemical space of the subset at a given Tanimoto level. N/A indicates that clustering is pending.

Tanimoto Cutoff Level 60% 70% 80% 90% 100%
Number of Representatives 186 250 330 405 739

Physical Property Distributions

We compute the physical properties of each molecule in the subset, and graph them below.   Download Calculated Physical Properties

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