Type I binding sites
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 | 5,422 | 12,852 | 35,304 | 130,298 | 635,159 |
We compute the physical properties of each molecule in the subset, and graph them below.
Download Calculated Physical Properties
