Chemogenomics: Models of Protein-Ligand Interaction Space

The large majority of the currently used drugs are small molecules that interact with proteins. Understanding protein-ligand recognition is thus central to drug discovery and design. This has stimulated the development of chemogenomics and proteochemometrics (PCM) that take target information…


1. Introduction
1.1 Chemogenomics
1.2 Proteochemometrics Modeling
1.3 Outline of the Thesis
2. Proteochemometrics data
2.1 Protein Descriptors
2.2 Ligand Descriptors
2.3 Protein-Ligand Interaction Data
3. Methodology
3.1 Data Pre-processing
3.2 Machine Learning
3.2.1 Unsupervised learning
3.2.2 Supervised learning
4. Results
4.1 Paper I and II: Proofs of Principle
4.2 Paper III: Enzyme-Wide Models
4.3 Paper IV: Towards Proteome-Wide Interaction Models
4.4 Paper V: Chemogenomics and Protein-Ligand Subspaces
5. Concluding Remarks and Future Prospects…

Author: Strömbergsson, Helena

Source: Uppsala University Library

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