Life Chemicals presents its exclusive Pre-plated Diversity Sets composed of a total of 50,000 novel screening compounds with optimal physicochemical properties selected by dissimilarity search from the Life Chemicals HTS Compound Collection of newly synthesized molecules. They have been designed to facilitate phenotypic (cell-based) and target-based high throughput screening (HTS) efforts by providing access to a collection of structurally-diverse small molecules in a convenient manner.
The Pre-plated Diversity Sets are ideal tools for drug discovery projects that require a wide range of chemical structure dissimilarity and quality drug-like and lead-like compounds to screen against new or validated biological targets from different classes, or where little information is available on a targeted protein structure.
For your convenience, there are Diversity Sets of 5,000, 10,000, 15,000, and 20,000 compounds with no structure overlap. They are complementary and can be combined to create more extensive diverse screening libraries (e.g., 30,000, 40,000, and up to 50,000 compounds in total).
Key features:
- Formatting: 50uL of 10mM solutions in DMSO in 384 well plates.
- Average Tanimoto threshold 0.71-0.77 for separate subsets
- No overlap with our previous Diversity Sets of 50,000 compounds
- Lipinski Rule of Five and Veber criteria compliant compounds
- No reagents. No reactive and unstable molecules
- PAINS filters families A, B, C applied
- Lilly MedChem Rules compliant
Please contact us at orders@lifechemicals.com for details and quotations.
More parameters of the Sets are listed in the tables below. Compound distribution for each parameter is illustrated in Figure 1.
| 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.
Over 30,000 of screening compounds from the Pre-plated Diversity Sets belong to one or more of the proprietary focused 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 in-house premium 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