Platform to check for toxicological effects based on apo and holo simulations of the HROT dataset from:
Liu, T, et al. “Estimation of Maximum Recommended Therapeutic Dose Using Predicted Promiscuity and Potency.” Clinical and Translational Science, vol. 9, no. 6, 2016, pp. 311–320., doi:10.1111/cts.12422.
https://mybinder.org/v2/gh/NostrumBioDiscovery/modtox/restructuration
https://nostrumbiodiscovery.github.io/modtox/tutorial/index.html
https://nostrumbiodiscovery.github.io/modtox/tutorial/api_tutorial/index.html
https://nostrumbiodiscovery.github.io/modtox/tutorial/command_line_tutorial/index.html