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 |
10
|
13
|
32
|
100
|
1,233
|
Physical Property Distributions
We compute the physical properties of each molecule in the subset, and graph them below.
Download Calculated Physical Properties
