. Author manuscript; available in PMC: 2022 Mar 9.

Published in final edited form as: J Chem Theory Comput. 2021 Feb 9;17(3):1931–1943. doi: 10.1021/acs.jctc.0c01238

Table 1.

Benchmark results of the tested protocols

Sampling protocol	Ensemble selection	ΔCα-RMSD [Å]¹	ΔGDT-HA¹	ΔlDDT¹	ΔSphGr¹
CASP14 (multiple initial models²)	CASP12³	−0.311 / −0.524	4.72 / 6.33	0.0365 / 0.0479	3.13 / 4.84
CASP14 (multiple initial models²)	RWplus	−0.294 / −0.521	4.12 / 6.20	0.0366 / 0.0479	3.28 / 4.85
CASP14 (single initial model)	CASP12	−0.168 / −0.297	4.03 / 5.11	0.0282 / 0.0352	1.63 / 2.77
CASP14 (single initial model)	RWplus³	−0.214 / −0.308	3.81 / 4.90	0.0289 / 0.0347	1.64 / 2.66
CASP13-simple	CASP12	−0.092 / −0.179	2.74 / 3.84	0.0172 / 0.0236	0.67 / 1.62
	RWplus³	−0.101 / −0.177	2.34 / 3.57	0.0173 / 0.0235	0.64 /1.56
CASP12-simple	CASP12³	−0.025 / −0.035	2.34 / 2.72	0.0150 / 0.0173	0.42 / 0.86
	RWplus	−0.034 / −0.039	2.58 / 2.84	0.0162 / 0.0180	0.41 / 0.87

Averaged model quality changes for model 1 and best out of 5 models.

Single initial model-based procedure was used for targets that were not able to generate alternative initial models.

Selected ensemble selection methods are highlighted in bold characters.