Our assay protocols have been developed to provide essential levels of information required for early assessment of compound toxicity and contain:
2. To characterize the toxicity of a drug lead we screen the compound against a carefully selected panel of about 500 human proteins. The affinity constants (IC50, Kd, pKd) obtained in the calculations are then processed by our expert system and used to characterize the toxicity of the compound.
This service predicts drug toxicity and LD50. Toxicity prediction is provided both as an individual service and as an integral part of the compound profiling service. First, a toxicological profile is predicted by in silico screening of a drug candidate molecule against hundreds of diverse proteins representing different active site types of human proteome. The active site types that show high affinity for a compound (IC50) are considered as sensitive. In the second round of the toxicity assessment procedure all proteins similar to those with the sensitive active site types are included in screening. As a result, we obtain IC50 (IC50, represents the concentration of an inhibitor that is required for 50% inhibition of its target) of a tested compound for every protein from our toxicological protein platform. On the basis of this information we draw a conclusion about adverse reaction targets of a compound and its possible adverse effects. On the third step, our expert system calculates LD50 on the basis of predicted affinities (The figure shows calculated values of LD50 plotted against experimental ones for 100 drug molecules taken from Drug Bank).