Compound Profiling Procedure

Accuracy

Our modeling has an outstanding level of accuracy - about 15 % in the free binding energy calculations, therefore strong inhibitors predicted by Aurora's software always demonstrate high values of binding affinity in wet experiments.

Aurora's compound profiling protein set

A pharmacological profile can be determined using our own protein set or customer’s one. Aurora's protein set is diverse, representing as complete as currently possible active site types of human proteome. It includes 783 proteins representing 541 active site paterns (PROSITEs). Active sites for which X-ray structures of human proteins are currently unavailable are represented by proteins from other mammals or in the last resort from non-mammal eucaryotes. In addition Aurora's panel contains protein targets of some pathogens, enabling to identify an antimicrobial activity of a compound.

Output data

Output data summarizes sensitivity of active sites with different patterns to a drug candidate: it contains the percentage of sensitive proteins for every active site pattern. For potentially sensitive proteins some additional information on their function, tissue distribution, involvment in pathogenesis etc is provided. In addition we provide affinity of the tested compound (IC50, pKd, Kd) for every protein from our panel.