Abstract (provisional)

Background

The development, optimization and validation of protein modeling methods require efficient tools for structural comparison. Frequently, a large number of models need to be compared with the target native structure. The main reason for the development of Clusco software was to create a high- throughput tool for all-versus-all comparison, because calculating similarity matrix is the one of the bottlenecks in the protein modeling pipeline.

Results

Clusco is fast and easy-to-use software for high-throughput comparison of protein models with dif- ferent similarity measures (cRMSD, dRMSD, GDT_TS, TM-Score, MaxSub, Contact Map Overlap) and clustering of the comparison results with standard methods: K-means Clustering or Hierarchical Agglomerative Clustering.

Conclusions

The application was highly optimized and written in C/C++, including the code for parallel execu- tion on CPU and GPU, which resulted in a significant speedup over similar clustering and scoring computation programs.

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