This is the DiscoveryCPR offering previously known as the Sigma-Aldrich Chemicals Library. DiscoveryCPR is a collection of research samples from laboratories around the world. These compounds can be very interesting for rapid drug screening and similar studies. But when each is gone, the inventory cannot be replenished. See also the Sigma Aldrich core collection here.
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 | 5,353 | 14,017 | 33,151 | 70,504 | 214,449 |
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 |
|---|---|---|---|---|---|---|
| SMILES | All | All | All | All | ||
| MOL2 | 0 1 | All | All | All | Single Usual Metals All | Single Usual Metals All |
| SDF | 0 1 | All | All | All | Single Usual Metals All | Single Usual Metals All |
| Flexibase | Not Available | Not Available | Not Available | Not Available |