Compound Library
The DDRC curates and annotates a small molecule library containing 420,000 natural products, low molecular weight screening compounds, pharmacologically active compounds, clinically used compounds and compound fragments.
Property Measurements
| 434,166 compounds = N (Jan 2022) | mean | sd | min | max | median |
|---|---|---|---|---|---|
| Number of Rotatable Bonds | 4.7 | 1.9 | 0 | 43 | 5 |
| Molecular Weight | 354 | 64 | 7 | 2554 | 351 |
| Polar Surface Area | 79.5 | 27 | 0 | 1000 | 78 |
| log Solubility (m/L) | -4.8 | 1.7 | -21 | 4 | -4.8 |
| log partition coefficent | 3.1 | 1.5 | -13.2 | 20 | 3.1 |
| Number of H-bond Acceptors | 4.2 | 1.4 | 0 | 51 | 4 |
| Number of H bond Donors | 1.01 | 0.8 | 0 | 36 | 1 |
| Quantitative Estimate of Drug-likeness (QED) | 0.72 | 0.14 | 0 | 0.96 | 0.76 |
| Formal Charge | 0.0 | 0.005 | -3 | 3 | 0 |
| fraction of sp3 hybridized carbons | 0.37 | 0.19 | 0 | 1 | 0.35 |
| Heavy Atom count | 25.9 | 4.7 | 1 | 209 | 25.1 |
Screening Libraries
420,000 diverse, drug-like molecules with potential for lead-optimization
Compound/Drug Repurposing Libraries
Our repurposing compound libraries consist of 9747 samples representing 7043 compounds. These compounds are well-suited for studies of drug re-purposing, tool compound re-purposing and target identification. This collection contains 1294 legally approved drugs from Japan, Europe and North America; 756 investigational drugs which have been tested in clinical trials; 4937 pre-clinical compounds which appear in peer-reviewed published research or patents.
Fragment-based Screening Libraries
1056 compound fragments with measured solubility
Initiating a Project
If you are interested in setting up a drug discovery project or utilizing our instruments please contact ddrc@rockefeller.edu. Assay development and screening typically require a significant financial and time commitment and advance discussions are needed to prepare for the project. This resource center is a shared facility supported by Weill-Cornell Medical College and Rockefeller University, and we welcome clients from those institutions. Due to a high demand for our services, we can accept projects from outside institutions only on a case-by-case basis. The DDRC does not currently support research in conjunction with for-profit entities.