1. Computational phytochemistry: An overview 2. Response surface methodology in phytochemical research 3. Prediction of medicinal properties using mathematical models and computation, and selection of plant materials 4. Optimisation of extraction using mathematical models and computation 5. Application of computational methods in isolation of plant secondary metabolites 6. Application of computation in creating dereplicated phytochemical libraries 7. Application of computational methods in high throughput screening of phytochemicals 8. Prediction of structure based on spectral data using computational techniques 9. Application of mathematical models and computation in plant metabolomics 10. Application of computation in the study of biosynthesis of phytochemicals 11. Computational aids for assessing bioactivities 12. Computational approaches to phytochemical drug discovery 13. Virtual screening of phytochemicals 14. Predictive toxicology of phytochemicals 15. Network pharmacology in phytochemical research