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Studer Gabriel authored
The Scorer object provides two mappings. The default mapping which is QS-score based and the rigid_mapping which is RMSD based. The rigid_mapping is now the basis for global superposition based scores such as RMSD and GDT. And here's the thing, OpenStructure got a brand new GDT implementation! Scanning of best possible superpositions is a bit simpler than in LGA but the results are similar. Benchmarking against CASP15 TS models returns GDT_TS score where 99.2% are within 3 GDT points with the LGA results and the maximum observed difference is 7.39. There is a tendency for slightly lower scores in OpenStructure meaning LGA sometimes found better superpositions. BUT: Oligo/RNA support comes for free in the Scorer object!
Studer Gabriel authoredThe Scorer object provides two mappings. The default mapping which is QS-score based and the rigid_mapping which is RMSD based. The rigid_mapping is now the basis for global superposition based scores such as RMSD and GDT. And here's the thing, OpenStructure got a brand new GDT implementation! Scanning of best possible superpositions is a bit simpler than in LGA but the results are similar. Benchmarking against CASP15 TS models returns GDT_TS score where 99.2% are within 3 GDT points with the LGA results and the maximum observed difference is 7.39. There is a tendency for slightly lower scores in OpenStructure meaning LGA sometimes found better superpositions. BUT: Oligo/RNA support comes for free in the Scorer object!