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Compound Libraries

The HTSRC curates and annotates a small molecule library containing 283,728 unique natural products, low molecular weight screening compounds, pharmacologically active compounds and clinically used compounds

Diversity Analysis

In order to benchmark the diversity of our small molecule library, we have performed a principal component analysis using molecular fingerprint descriptors. We have compared our library to a comprehensive database of 5.6 million commercially available screening compounds. Over 79% of the variance of these structures can be described with the "diversity space" plotted in the below figure, and the scatter in the plot suggests that the Rockefeller University library ( black spots) is reasonably diverse as compared to the large comprehensive catalog of commercially available screening compounds (5.6 million compounds, beige spots).


5.6 million compounds, beige spots

 Quality Measurements

283,728 compounds = N

mean

sd

min

max

median

LogD

2.8

1.7

-25

19

2.9

Number of Rotatable Bonds

5.3

2.4

0

43

5

Molecular Weight

371.0

81

7

2554

364

Polar Surface Area

78.6

29

0

1000

76

log Solubility (m/L)

-4.9

1.7

-21

4

-4.8

log partition coefficent

3.0

1.6

-12.6

18.8

3

Number of H-bond Acceptors

4.2

1.5

0

51

4

Number of H bond Donors

1.0

0.9

0

36

1

Quantitative Estimate of Drug-likeness (QED)

0.7

0.2

0

0.9

0.7

Formal Charge

0.0

0.008

-6

4

0

fraction of sp3 hybridized carbons

0.3

0.2

0

1

0.3

synthetic accessibility score

0.2

0.1

-0.7

0.4

0.2

Heavy Atom count

25.7

5.8

1

181

25

 

Vendors

AMRI (50,000 compounds)

AnalytiCon (700 compounds)

BioFocus DPI (10,150 compounds)

Chem-X-Infinity (4,000 compounds):

ChemBridge  (63,638 compounds)

ChemDiv  (24,000 compounds)

Enamine (79,921 compounds)

Greenpharma  (240 compounds)

Life Chemicals (30,272 compounds)

LOPAC1280™ (1280 compounds)

MicroSource  (2,000 compounds)

Pharmakon (900 compounds)

The Prestwick Chemical Library® (1120 compounds)

SPECS (4051 compounds)

NIH Clinical Collection (727 compounds)

Chiral Centers Diversity  (3289 compounds)

Tocriscreen Compounds (480 compounds)

HTSRC Clinical Collection (303 compounds)

Selleck Bioactive Compounds (808 compounds) 

The HTSRC curates and annotates a small molecule library containing 283,728 unique natural products, low molecular weight screening compounds, pharmacologically active compounds and clinically us