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.
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||175||282||391||524||885|
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
|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|