ABSTRACT

A comprehensive overview of techniques and systems currently utilized in predictive toxicology, this reference presents an in-depth survey of strategies to characterize chemical structures and biological systems-covering prediction methods and algorithms, sources of high-quality toxicity data, the most important commercial and noncommercial predict

chapter 1|10 pages

A Brief Introduction to Predictive Toxicology

ByChristoph Helma

chapter 2|26 pages

Description and Representation of Chemicals

ByWolfgang Guba

chapter 3|56 pages

Computational Biology and Toxicogenomics

ByKathleen Marchal, Frank De Smet, Kristof Engelen, Bart De Moor

chapter 5|42 pages

The Use of Expert Systems for Toxicology Risk Prediction

BySimon Parsons, Peter McBurney

chapter 6|46 pages

Regression- and Projection-Based Approaches in Predictive Toxicology

ByLennart Eriksson, Erik Johansson, and Torbjo¨rn Lundstedt

chapter 7|32 pages

Machine Learning and Data Mining

ByStefan Kramer, Christoph Helma

chapter 9|76 pages

Applications of Substructure-Based SAR in Toxicology

ByHerbert S. Rosenkranz, Bhavani P. Thampatty

chapter 11|8 pages

META: An Expert System for the Prediction of Metabolic Transformations

ByGilles Klopman, Aleksandr Sedykh

chapter 12|36 pages

MC4PC—An Artificial Intelligence Approach to the Discovery of Quantitative Structure–Toxic Activity Relationships

ByGilles Klopman, Julian Ivanov, Roustem Saiakhov, Suman Chakravarti

chapter 13|20 pages

PASS: Prediction of Biological Activity Spectra for Substances

ByVladimir Poroikov, Dmitri Filimonov

chapter 14|22 pages

lazar: Lazy Structure–Activity Relationships for Toxicity Prediction

ByChristoph Helma