QSAR Prediction Model to Search for Compounds with Selective Cytotoxicity Against Oral Cell Cancer.

ABSTRACT: Background: Anticancer drugs often have strong toxicity against tumours and normal cells. Some natural products demonstrate high tumour specificity. We have previously reported the cytotoxic activity and tumour specificity of various chemical compounds. In this study, we constructed a database of previously reported compound data and predictive models to screen a new anticancer drug. Methods: We collected compound data from our previous studies and built a database for analysis. Using this database, we constructed models that could predict cytotoxicity and tumour specificity using random forest method. The prediction performance was evaluated using an external validation set. Results: A total of 494 compounds were collected, and these activities and chemical structure data were merged as d

SUBMITTER: Nagai J 

PROVIDER: S-EPMC6631777 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature