Facilitating Lampricide Discovery through Computational Chemical Screening

Sea lamprey is an invasive species in the Great Lakes that feeds on native fish and decimates the Great Lakes’ fishing economy. One means of controlling these populations is the use of pesticides: 3-trifluoromethyl-phenol (TFM) and niclosamide. However, these chemicals have been used for several decades, and there is concern that sea lamprey may become resistant to them. Therefore, researchers are interested in finding a new chemical to help eliminate this species. Testing chemicals against living organisms is costly in terms of resources and manual labor. In this project, computational techniques were used to screen for chemicals that may be selectively toxic to the lamprey in an effort to reduce costs. Toxicology data of sea lamprey and two nontarget species, rainbow trout and bluegill, were used to determine whether a chemical was selectively toxic to sea lampreys. The objective was to develop models using toxicology data, chemical descriptors, molecular fingerprints, and mode-of-action information to classify whether a compound is selectively toxic to sea lamprey.