Biogenic drug-like compounds; see wiki.
This is a hand crafted subset. Thus the links to browse at the bottom do not YET work. There are two special files associated with this subset.
justification.txt - On each line, there are two ZINC IDs. The first one is the natural product. The second one is the molecule that is included in the subset. Thus the second one is tanimoto 80% or more to the first, or a 10+ atom fragment of the first. If you find a counter example, please let us know so that we can debug!
ZINC ID list - On each line, there are the substance ids that are included in this set.
We first created this subset on Jan 18, 2012. Since this is the first time we have done this, we may have made errors. If you find any problems with this subset, please let us know so that we can put them right. We intend to create a fresh version of this special subset at least twice a year.
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||3,183||6,682||13,068||27,367||101,746|
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|
|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|