Contents
1 Computational Toxicology Promotes Regulatory Science . . . . . . . .
1
Rebecca Kusko and Huixiao Hong
Part I Methods in Computational Toxicology
2 Background, Tasks, Modeling Methods, and Challenges
for Computational Toxicology . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15
Zhongyu Wang and Jingwen Chen
3 Modelling Simple Toxicity Endpoints: Alerts, (Q)SARs
and Beyond . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 37
Richard Williams, Martyn Chilton, Donna Macmillan, Alex Cayley,
Lilia Fisk and Mukesh Patel
4 Matrix and Tensor Factorization Methods for Toxicogenomic
Modeling and Prediction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 57
Suleiman A. Khan, Tero Aittokallio, Andreas Scherer,
Roland Grafström and Pekka Kohonen
5 Cardio-oncology: Network-Based Prediction of Cancer
Therapy-Induced Cardiotoxicity . . . . . . . . . . . . . . . . . . . . . . . . . . . 75
Feixiong Cheng
6 Mode-of-Action-Guided, Molecular Modeling-Based Toxicity
Prediction: A Novel Approach for In Silico Predictive
Toxicology . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99
Ping Gong, Sundar Thangapandian, Yan Li, Gabriel Idakwo,
Joseph Luttrell IV, Minjun Chen, Huixiao Hong and Chaoyang Zhang
7 A Review of Feature Reduction Methods for QSAR-Based
Toxicity Prediction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 119
Gabriel Idakwo, Joseph Luttrell IV, Minjun Chen, Huixiao Hong,
Ping Gong and Chaoyang Zhang
ix