Predicting Five Rat Acute Toxicity Endpoints with ANNE Models

Authors: Lawless M, Daga PR, Waldman M, Fraczkiewicz R, Clark RD, DiBella J, Bolger MB
Conference: NIH
Keywords: ADMET, ANNE, artificial neural network ensemble, Toxicity
Software: ADMET Predictor®
Division: Simulations Plus

Summary

  • Used ANNE technology to develop regression and classification models
  • Curation identified activity cliffs and questionable LD50 values
  • Model applicability domain is defined by the minimum and maximum descriptor values in the training set
  • Confidence estimates are included in binary classification models
  • Submitted two models for each of the five endpoints

NIH: Predictive Models for Acute Oral Systemic Toxicity Workshop, April 11-12, 2018, Bethesda, MD

By Michael Lawless, Pankaj R. Daga, Marvin Waldman, Robert Fraczkiewicz, Robert D. Clark, John DiBella, and Michael B. Bolger