toxCSM Endpoint: Maximum Tolerated Dose


Description


This endpoint is associated with the definition of the Maximum Recommended Tolerated Dose (MRTD) of chemical compounds in humans. Data comprehends human clinical trials, where the value of the logarithm of MRTD [log(mg/kg/day)] is employed to define the toxicity. In this terms, a MRTD of less than or equal to 0.477 [log(mg/kg/day)] is considered to be low (or non-toxic), whereas a value greater than 0.477 [log(mg/kg/day)] is considered to be high (or toxic).


Data Acquisition


Title : pkCSM: predicting small-molecule pharmacokinetic properties using graph-based signatures
Authors : Pires, Douglas EV, Tom L. Blundell, and David B. Ascher
URL : http://biosig.unimelb.edu.au/pkcsm/
Journal : Journal of Medicinal Chemistry
Year : 2015

Reference


Title : Locally Weighted Learning Methods for Predicting Dose-Dependent Toxicity with Application to the Human Maximum Recommended Daily Dose
Authors :Liu, Ruifeng, Gregory Tawa, and Anders Wallqvist
URL : https://pubs.acs.org/doi/10.1021/tx300279f
Journal : Chemical Research in Toxicology
Year : 2012