Timo Krotzky

TL;DR: While the combined results of these screening methods retrieve 10 of the 11 crystal structures originally predicted by the biochemical assay, the mutual overlap of individual hit lists is surprisingly low, highlighting that each technique operates on different biophysical principles and conditions.

TL;DR: This study proposes RAPMAD (RApid Pocket MAtching using Distances), a new evaluation formalism for Cavbase entries that allows for ultrafast similarity comparisons and attains better success rates than the comparison formalism originally implemented into Cavbase or several alternative approaches developed in recent time, while requiring only a fraction of their runtime.

TL;DR: This study proposes a novel and efficient modeling formalism that does not increase the size of the graph model compared to the original approach, but leads to graphs containing considerably more information assigned to the nodes, which allow for much faster but still very accurate comparisons between different structures.

TL;DR: This study presents the results of a very simplistic and shape-biased comparison approach, which stress that unrestricted cavity extraction is essential to enable unexpected cross-reactivity predictions among proteins and function annotations of orphan proteins.

TL;DR: This study presents an alternative to further accelerate the LC method by partitioning the binding‐site graphs into disjoint components prior to their comparisons, which results in a significant speed‐up without sacrificing accuracy.