Toxicity of Chemical Compounds

Abstract

The NCI-60 Human Tumor Cell Lines Screen is the worldwide cancer research for over 20 years. The screen was implemented to identify the chemical compounds for the potential anti-cancer response of 60 different cancer cell lines. The response produced contains over 3 million data and are published to the public every two years. The aims of this study are to identify all the screened compounds of NCI-60 that are specifically toxic to Melanoma and Leukemia and find whether there are common features between these compounds from the database. Subsequent to this, a useful entry point may provide to search for a potential anti-cancer drug. In this project, I applied consecutive filtering to filter out the irrelevant data from the huge dataset. Clustering on the filtered dataset was then conducted to identify compounds that are specifically toxic to the subset of the cell line. The desired compounds were loaded into a program to calculate their structural similarities and generate corresponding similarity maps. The result showed that 13 and 19 compounds have the toxic specificities towards Melanoma and Leukemia cell lines respectively. Remarkably, about half of the compounds with toxicity towards Leukemia cell lines have structural similarities of over 80%. The result is presented in this report to provide possible drug leads, in order to reduce public medical burden and to help the patient.