MobleyLab / benchmarksets

Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
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Decide what criteria benchmark systems should meet #6

Open davidlmobley opened 8 years ago

davidlmobley commented 8 years ago

It would be good to develop a set of criteria a benchmark system should typically meet in terms of data quality, structure availability, etc.

Originally, I thought that we would be able to develop a universal set of such criteria (i.e. high quality structures of such-and-such a resolution, ITC or SPR binding affinities, etc.), but then as the paper developed we realized that different types of data are needed depending on the purpose of a test, as in Section II.A ("hard" and "soft" benchmarks). So, it may not be that we can provide a universal set of criteria -- but it would be good to discuss criteria that might apply in the different categories.