Toxicity prediction

Prediction of toxicity is an important aspect for all molecules. The pkCSM is a web server database in which analysis of molecules are done by drawing the small molecule virtually or by submitting the SMILES format of the same. The web server database (http://biosig.unimelb.edu.au/pkcsm/prediction) provides details of toxicity namely AMES toxicity, maximum tolerated dose, hepatotoxicity, skin sensitization, hERG I and II inhibitor. The website was logged on and the SMILES of both the molecules were searched and submitted into the website and toxicity was selected in prediction mode [33]. Finally, results were obtained.