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Compound Libraries

Diversity Analysis The HTSRC curates and annotates a small molecule library containing 389,728 natural products, low molecular weight screening compounds, pharmacologically active compounds, clinically used compounds and compound fragments.

A List of the HTSRC Screening Library  “smiles” structures can be obtained at the following link:

https://rockefeller.box.com/s/jmkpdeiz1n9shcmze90z6bvw0025u4m7

Quality Measurements

381,815 compounds = N mean sd min max median
LogD 2.8 1.6 -30 19 2.8
Number of Rotatable Bonds 5.2 2.3 0 43 5
Molecular Weight 373.5 76 7 2554 370
Polar Surface Area 79.5 28 0 1000 77
log Solubility (m/L) -4.8 1.7 -21 4 -4.8
log partition coefficent 3.0 1.5 -13.2 18.8 3
Number of H-bond Acceptors 4.2 1.5 0 51 4
Number of H bond Donors 0.9 0.8 0 36 1
Quantitative Estimate of Drug-likeness (QED) 0.7 0.2 0 0.9 0.7
Formal Charge 0.0 0.005 -3 3 0
fraction of sp3 hybridized carbons 0.35 0.18 0 1 0.3
synthetic accessibility score 0.25 0.07 -0.8 0.4 0.25
Heavy Atom count 25.9 5.4 1 181 26

HTS Libraries
AMRI (50,000 compounds)
AnalytiCon (700 compounds)
BioFocus DPI (10,150 compounds)
Chem-X-Infinity (4,000 compounds):
ChemBridge  (65,638 compounds)
ChemDiv  (126,000 compounds)
Enamine (79,921 compounds)
Edelris (2000 compounds)
Greenpharma  (240 compounds)
Life Chemicals (30,272 compounds)
SPECS (4051 compounds)
Chiral Centers Diversity  (3289 compounds)

Drug Repurposing Libraries
LOPAC1280™ (1280 compounds)
MicroSource  (2,000 compounds)
Pharmakon (900 compounds)
The Prestwick Chemical Library® (1120 compounds)
NIH Clinical Collection (727 compounds)
Tocriscreen Compounds (480 compounds)
HTSRC Clinical Collection (303 compounds)
Selleck Bioactive Compounds (1513 compounds)

Fragment-based Screening Libraries
Life Chemicals  (1056 compounds with measured solubility)

RNAi Libraries
The Silence Select Human Kinase siRNA Library V4 (catalog no. 4397918) from ThermoFisher Scientific contains 2127 unique siRNA (0.25 nmol) targeting each of 709 human kinase genes.

Open Reading Frames
The HTSRC has a collection of 17,000 DNA plasmids representing individual proteins in the human genome. The plasmids are in carried in E. coli glycerol stocks, and can be used for protein expression using Gateway vector systems along with Lentiviral packaging constructs. Two versions are available. The Precision ORF collection is contained in a pLOC vector which carries blasticidin resistance and a GFP IRES-driven marker for positive clone selection.  The second version is the CCSB Broad Lenti ORF library, of 16100 clones in a pLX304 vector containing blasticidin resistance, GFP marker and a stop codon after a v5 epitope tag.

Initiating a Project
If you are interested in setting up an HTS/drug discovery project or utilizing our spectroscopic instruments please contact htsrc@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 HTSRC does not currently support research in conjunction with for-profit entities.



Contact

The Rockefeller University
Box 203
1230 York Ave
New York, NY 10065

High-Throughput Screening Resource Center
Bronk Laboratory
DWB Room 216