Conclusions and Guidelines

Based on our experimental findings, the following guidelines should be followed regarding these types of studies. 

Ensure that the inhibition constants of the test systems refer to a single compound. In the case of chiral compounds, separate the enantiomers. Check the activity of both enantiomers. Determine the absolute configuration of the active enantiomer. 

Determine the structures of active and inactive compoimds experimentally, preferably by X-ray crystallography. 

Design compounds that make it possible to distinguish whether your model is correct or not. 

If you are forced to design compounds by superposition of known structures, do not simply use an atom-by-atom match, but compare the properties of the compounds. 

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