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.
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:
| Tanimoto Cutoff Level | 60% | 70% | 80% | 90% | 100% |
|---|---|---|---|---|---|
| Number of Representatives | 477 | 693 | 935 | 1,219 | 4,029 |
We compute the physical properties of each molecule in the subset, and graph them below.
Download Calculated Physical Properties
| Format | Reference(pH 7) | Mid(pH 6-8) | High(pH 8-9.5) | Low(pH 4.5-6) | Download Unix |
Download Windows |
|---|---|---|---|---|---|---|
| SMILES | All | All | All | All | ||
| MOL2 | All | All | All | All | Single Usual Metals All | Single Usual Metals All |
| SDF | All | All | All | All | Single Usual Metals All | Single Usual Metals All |
| Flexibase | Not Available | Not Available | Not Available | Not Available |