Compound Library
The DDRC curates and annotates a small molecule library containing 485,000 natural products, low molecular weight screening compounds, pharmacologically active compounds, clinically used compounds and compound fragments.
The Fisher Drug Discovery Compound Screening Library comprises nearly 500,000 drug-like compounds, meticulously chosen from reputable commercial vendors based on their favorable biophysical drug-like attributes and overall diversity. The challenge lies in striking a balance between these two aspects, as the properties necessary for a drug lead compound inherently limit the potential diversity within a chemical compound set. Nonetheless, the efficacy of high-throughput screening hinges on the presence of random and varied compound arrays. To navigate this, we employ a range of algorithms rooted in clustering, diversity analysis and molecular property calculations. Additionally, we factor in assessments of undesirable features to guide our compound selection process.
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
485,000 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.