AfroDb Natural Products


AfroDb is a database of natural products from African sources. The paper was published in October 2013 in PLOS One. AfroDb: A Select Highly Potent and Diverse Natural Product Library from African Medicinal Plants by Fidele Ntie-Kang, Denis Zofou, Smith B. Babiaka, Rolande Meudom, Michael Scharfe, Lydia L. Lifongo, James A. Mbah, Luc Meva'a Mbaze, Wolfgang Sippl and Simon M. N. Efange PLOS One 8(10): e78085. doi: 10.1371/journal.pone.0078085 We are grateful to the authors for allowing us to incorporate the molecular structrues of this database 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 175 282 391 524 885

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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