Following on from my earlier post, I’ve been busy updating our Sugar’n’Splice peptide depictions to support some of the new features of our perception code, namely the presence of ester or thioamide linkages (instead of amide bonds), α-methyl groups, support for a greater range of N- and C-terminus capping groups, and support for bridges beyond disulfide (e.g. terminal Ac to Cysteine in one of the examples depicted below).
At the recent Cambridge Cheminformatics Network Meeting (CCNM) we presented a performance benchmark of substructure searching tools using the same queries, target dataset, and hardware. Whilst many tools publish figures for isolated benchmarks, the use of different query sets and variations in target database size makes it impossible to determine how tools compare to each other.
The talk compared the performance of various tools and offers insight in to the performance characteristics.
A question was asked at the talk as to whether the slowest queries were always the same. As expected there is some correlation (benzene is always bad) but there are some rather dramatic differences within and between tools. For example, the time taken to query Anthracene or Zinc varies with some tools finding Anthracene hits faster (marked as <) and others finding Zinc faster (marked as >).
The rank of slowest queries (per tool) is provided as a guide to how many queries took more time than listed here.
|Tool||Query Time (s)||Rank (slow)||Query Time (s)||Rank (slow)|
As promised the query and target ids are available: here.
If this is an area of interest to you feel free to get in touch.