Social Investment. As a new charity finance tool: using both head and heart

Presenting associations between individual amino acid residues and EULAR response. (DOCX 23 kb

Selected peptides.

<p>Selected peptides.</p

Scatter plot for <i>q</i>² against <i>r</i>² (calculated on the training set) for the three real 3D-QSAR models (red crosses) and for those obtained with randomized cross-reactivities (black circles).

<p>The real 3D-QSAR models are well-separated from the random cases, implying robust real models.</p

The heavy atom RMSD to the X-ray structure of the parental peptide Melan-A_26–35A27L (ELAGIGILTV) versus the predicted cross-reactivity for the ELX set: a correlation can be observed (correlation coefficient:−0.84).

<p>In fact, an increased RMSD to the parental peptide corresponds to a lower predicted cross-reactivity.</p

The backbone RMSD to the X-ray structure of the parental peptide Melan-A_26–35A27L (ELAGIGILTV) or to the predicted structure of the parental peptide Melan-A_26–35 (peptide 22; EAAGIGILTV) versus the experimental cross-reactivity: no correlation can be observed.

<p>The backbone RMSD to the X-ray structure of the parental peptide Melan-A_26–35A27L (ELAGIGILTV) or to the predicted structure of the parental peptide Melan-A_26–35 (peptide 22; EAAGIGILTV) versus the experimental cross-reactivity: no correlation can be observed.</p

Correlation between the predicted and experimental cross-reactivities for the external test set (6 complexes).

<p>The correlation coefficient is 0.92; the slope is 0.97 and the intercept is −2.1.</p

Predicted cross-reactivity as a function of the similarity to the different descriptors in the three models obtained for the entire data set (23 molecules).

<p>The three different models are indicated by circles, triangles and squares, respectively. The descriptors are colored according to cross-reactivity: cross-reactive descriptors, i.e. peptides 22 and 25, are colored green and non-cross-reactive descriptors, i.e. peptides 103 and 105/107/110, are colored red. It can be observed that an increased similarity to the cross-reactive peptides increases the predicted cross-reactivity, while an increase in similarity to one of the non-cross-reactive peptides decreases the predicted cross-reactivity.</p

Correlation between the predicted and experimental cross-reactivities for the training set (23 molecules).

<p>The three different 3D-QSAR models (black, red, green) give very similar results (<i>r</i> = 0.93–0.94).</p

The binding affinity of ELS and ELT for HLA A2 was evaluated in competition assays.

<p>(See Material and Methods.) The average of two independent, but very similar, results is shown: the two analog peptides competed with very similar efficiency indicating that their affinities for HLA A2 were practically indistinguishable. Note that values are relative to specific lysis with the Influenza Matrix peptide FluMa_58–66 by the FluMa_58–66 specific clone and can therefore take values >100%, see Material and Methods.</p