ch. 1. Representing two-dimensional (2D) chemical structures with molecular graphs / Ovidiu Ivanciuc -- ch. 2. Algorithms to store and retrieve two-dimensional (2D) chemical structures / Milind Misra and Jean-Loup Faulon -- ch. 3. Three-dimensional (3D) molecular representations / Egon L. Willighagen -- ch. 4. Molecular descriptors / Nikolas Fechner, Georg Hinselmann, and Jorg Kurt Wegner -- ch. 5. Ligand- and structure-based virtual screening / Robert D. Clark and Diana C. Roe -- ch. 6. Predictive quantitative structure-activity relationships modeling : data preparation and the general modeling workflow / Alexander Tropsha and Alexander Golbraikh -- ch. 7. Predictive quantitative structure-activity relationships modeling : development and validation of QSAR models / Alexander Tropsha and Alexander Golbraikh --

ch. 8. Structure enumeration and sampling / Markus Meringer -- ch. 9. Computer-aided molecular design : inverse design / Donald P. Visco, Jr. -- ch. 10. Computer-aided molecular design : De Novo design / Diana C. Roe -- ch. 11. Reaction network generation / Jean-Loup Faulon and Pablo Carbonell -- ch. 12. Open source chemoinformatics software and database technologies / Rajarshi Guha -- ch. 13. Sequence alignment algorithms : applications to glycans and trees and tree-like structures / Tatsuya Akutsu -- ch. 14. Machine learning-based bioinformatics algorithms : application to chemicals / Shawn Martin -- ch. 15. Using systems biology techniques to determine metabolic fluxes and metabolite pool sizes / Fangping Mu. [et al.].