1. 2D REPRESENTATION OF STRUCTURES
1.1. 2D Structural representation
1.2. Structure and substructure searches
1.3. Applications of structure and substructure searches
2. 3D REPRESENTATION OF STRUCTURES
2.1. 3D Data bases and generation of virtual data bases
2.2. Searches in 3D data bases
3. PHARMACOPHORES
3.1. Pharmacophores in chemoinformatics
3.2. Pharmacophore mapping
4. MOLECULAR MODELS AND QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIPS (QSAR)
4.1. Introduction to QSAR
4.2. The Hammett quantitative relationship
4.3. Molecular descriptors
4.4. Examples of QSAR
5. SIMILARITY AND DIVERSITY
5.1. Similarity and diversity as screening principles
5.2. Similarity methods
5.3. Selection of diverse sets of compounds
5.4. Conclusions and evaluation of similarity and diversity based selection
6. VIRUTAL SCREENING AND ANALYSIS OF HIGH-THROUGHPUT SCREENING DATA
6.1. Principles of screening
6.2. General filters - Drug-likeness and ADMET properties
6.3. High-throughput screening
7. PROTEIN-LIGAND DOCKING
7.1. Docking methods
7.2. Scoring methods
7.3. Practical aspects of docking
8. IN SILICO TOXICOLOGY
8.1. The REACH regulation
8.2. The Toolbox for in silico toxicology
8.3. Other softwares for toxicology prediction