<p>In all cases color gradient indicates the similarity between complexes, expressed as Z-scores (<i>green</i> are most similar, <i>red</i> are most dissimilar). (A) Chemical similarity of the inhibitors. (B) Three-dimensional similarity of the inhibitors’ active conformation. (C) Similarity of protein surface pockets, measured using exemplar similarity. Numbering in all cases corresponds to complexes in <b><a href="http://www.ploscompbiol.org/article/info:doi/10.1371/journal.pcbi.1004081#pcbi.1004081.s010" target="_blank">S1 Table</a></b>. A representative subset of the complexes are included in this figure; a corresponding figure containing all available complexes is available as <b><a href="http://www.ploscompbiol.org/article/info:doi/10...
We benchmarked the ability of comparative computational approaches to correctly discriminate protein...
<p>The pictures on the left side are of LPL complexed with (a) CHEMBL339297, and (c) CHEMBL485946. T...
SummaryWe systematically compare X-ray structures of inhibitor complexes of four well-known enzymes ...
<p>(A) For each inhibitor-bound pocket, the exemplar distance to the most similar pocket is indicate...
<p>(<b>A</b>) Bcl-X<sub>L</sub> (<i>grey surface</i>) is shown in complex with an inhibitor (<i>blue...
<p>We define the “distinctness” of a pocket as the difference in exemplar distances of the closest c...
<p>(A) CPASS alignment of the <i>S. typhimurium</i> PrgI active-site complexed to DDAB with the acti...
International audienceInhibition of Bcl-2 family protein–protein interactions (PPI) is a very promis...
<p>The ensemble of pockets observed from simulation: individual conformations are represented as poi...
<p>(<b>A</b>) All 7 million pairs of pockets at PS-score <i>P-values</i><0.05 are considered. The <i...
The molecular similarity principle has achieved great successes in the field of drug design/discover...
Abstract: Many proteins function by interacting with other small molecules (ligands). Identification...
Small-molecules that inhibit interactions between specific pairs of proteins have long repre-sented ...
<p>(<b>A</b>) Cumulative fraction of pocket pairs at a pocket similarity better than then given PS-s...
<div><p>Small-molecules that inhibit interactions between specific pairs of proteins have long repre...
We benchmarked the ability of comparative computational approaches to correctly discriminate protein...
<p>The pictures on the left side are of LPL complexed with (a) CHEMBL339297, and (c) CHEMBL485946. T...
SummaryWe systematically compare X-ray structures of inhibitor complexes of four well-known enzymes ...
<p>(A) For each inhibitor-bound pocket, the exemplar distance to the most similar pocket is indicate...
<p>(<b>A</b>) Bcl-X<sub>L</sub> (<i>grey surface</i>) is shown in complex with an inhibitor (<i>blue...
<p>We define the “distinctness” of a pocket as the difference in exemplar distances of the closest c...
<p>(A) CPASS alignment of the <i>S. typhimurium</i> PrgI active-site complexed to DDAB with the acti...
International audienceInhibition of Bcl-2 family protein–protein interactions (PPI) is a very promis...
<p>The ensemble of pockets observed from simulation: individual conformations are represented as poi...
<p>(<b>A</b>) All 7 million pairs of pockets at PS-score <i>P-values</i><0.05 are considered. The <i...
The molecular similarity principle has achieved great successes in the field of drug design/discover...
Abstract: Many proteins function by interacting with other small molecules (ligands). Identification...
Small-molecules that inhibit interactions between specific pairs of proteins have long repre-sented ...
<p>(<b>A</b>) Cumulative fraction of pocket pairs at a pocket similarity better than then given PS-s...
<div><p>Small-molecules that inhibit interactions between specific pairs of proteins have long repre...
We benchmarked the ability of comparative computational approaches to correctly discriminate protein...
<p>The pictures on the left side are of LPL complexed with (a) CHEMBL339297, and (c) CHEMBL485946. T...
SummaryWe systematically compare X-ray structures of inhibitor complexes of four well-known enzymes ...