Life Chemicals presents a number of exclusive Pre-plated Diversity Sets composed of 50,000 novel compounds with optimal physico-chemical properties selected from the Life Chemicals HTS Compound Collection of newly synthesized items by dissimilarity search with the average Tanimoto threshold of 80%.
These Pre-plated Diversity Sets were designed to facilitate the screening process by providing access to the most popular screening libraries in a convenient manner. They are ideal starting points for customers looking for a wide range of dissimilarity to screen against a number of targets from different classes or where little information is available on a targeted protein structure.
For your convenience, non-overlapping Diversity Sets of 5,000, 10,000, 15,000 and 20,000 compounds have been prepared. The compounds are formatted as 50uL of 10mM solutions in DMSO in 384 well plates.
The main features of compounds within the Diversity Sets are as follows:
- Lipinski Rule of Five and Veber criteria compliant
- No fragments
- No reactive and unstable molecules
- Lilly MedChem Rules compliant
- PAINS filters families A, B, C applied
- No overlap with our previous Diversity Sets of 50,000 compounds
| Diversity Set | Average values | |||||||
|---|---|---|---|---|---|---|---|---|
| MW | HBD | HBA | ClogP | RotB | Fsp3 | TPSA | Tanimoto | |
| 50K | 357.12 | 1.41 | 3.80 | 2.64 | 5.14 | 0.33 | 78.15 | 0.80 |
| 20K | 361.10 | 1.44 | 3.76 | 2.74 | 5.31 | 0.32 | 77.28 | 0.71 |
| 15K | 356.66 | 1.40 | 3.81 | 2.59 | 5.13 | 0.33 | 78.50 | 0.73 |
| 10K | 354.49 | 1.39 | 3.85 | 2.56 | 4.99 | 0.34 | 79.10 | 0.74 |
| 5K | 347.90 | 1.34 | 3.85 | 1.37 | 4.80 | 0.33 | 78.75 | 0.77 |
| Diversity Set | Number of compounds | Number of scaffolds | Number of scaffold-based compounds | Number of singletons |
|---|---|---|---|---|
| 50K | 50,240 | 2,043 | 40.699 | 7,657 |
| 20K | 20,160 | 1,881 | 15,762 | 2,185 |
| 15K | 15,040 | 1,736 | 12,234 | 2,122 |
| 10K | 9,920 | 1,489 | 8,347 | 2,031 |
| 5K | 5,120 | 1,102 | 4,356 | 1,912 |
Figure 1. Compound distribution by the key parameters in the Pre-plated Diversity Sets.
It is worth pointing out that over 30,000 of screening compounds from the Pre-plated Diversity Sets belong to one or more of the proprietary screening libraries designed by Life Chemicals. The compound distribution between different types of libraries is shown in Figure 2.
Figure 3 illustrates a few representative examples of final compounds in the Pre-plated Diversity Sets and how they relate to the best in-house scaffolds through different intermediate building blocks.
Figure 2. Distribution of compounds from the Pre-plated Diversity Sets between different types of screening compound libraries offered by Life Chemicals.
Figure 3.Examples of final compounds in the Pre-plated Diversity Sets and their relation to the corresponding initial scaffolds and building blocks