USING DATA-RICH SURROGATE CHEMICALS IN GENERATING ESTIMATED RISK ASSESSMENTS

摘要

Disclosed are techniques for considering biological and biochemical processes when searching for appropriate chemical surrogates. Rather than focusing purely on chemical structural similarities, consideration of biochemical similarities allows surrogates to be compared on how similarly they perform in the biological functions where toxicity ultimately occurs. Using comparisons of protein interactions and binding, the techniques of the present disclosure account for chemical flexibility (e.g., how parts of certain chemicals can bend or otherwise distort their shapes when binding) when determining similarity. Surrogates are thus chosen based on their likely biological activity.