Returned results from the UD.com members

(updated 30 September 2002)

The molecules which scored lower than 1000 kJ/mol were returned as hits and the histograms (right) shows the distribution of these crude hits as a function of the score.

In a post-processing step, refinement of the position and conformation of the molecule in the receptor site is expected to decrease the scores of many of the molecules to below zero.

Scores or free energy binding predictions below zero correspond to molecules which might be bind to and inhibit the protein receptor.

The numbers of molecules which are predicted to bind after completing the refinement process and those commercially available or selected to be synthesized will be published in due course.

It has already been noted on some of the discussion forums that the E8 series of molecules were giving lower hit rates than other collections.

click on graphs to see bigger image

1) Superoxide dismutase (SOD) - Number of hits 22,092 in total with free energy binding predictions below zero.

2) Vascular Endothelial Growth Factor (VEGF) - Number of hits 44,861 in total with free energy binding predictions below zero.

3) Cyclooxygenase (COX-2) - Number of hits 586 in total with free energy binding predictions below zero (updated).

4) C-ABL Tyrosine Kinase - Number of hits 5,164 in total with free energy binding predictions below zero (updated).

5) RAS proteins (821P) - Number of hits 2,483 in total with free energy binding predictions below zero.

6) Insulin Tyrosine Kinase. (IGF) - For this protein number of hits was very disappointing.

7) Fibroblast Growth Factor Receptor (1AGW)- Number of hits 58 in total with free energy binding predictions below zero (updated).

8) CDK-2 (1AQ1)- Number of hits 3,035 in total with free energy binding predictions below zero (updated).

9)Protein-Tyrosine-Phosphatase 1B (1BZH)- Number of hits 127,878 in total with free energy binding predictions below zero.

10) Farnesyltransferase (1D8D)- Number of hits 5, 270 in total with free energy binding predictions below zero.

11) RAF (1C1Y)- Number of hits 47, 384 in total with free energy binding predictions below zero.

12) VEGFr1 (1FLTr)- Number of hits 6, 233 in total with free energy binding predictions below zero.

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