- Preliminaries
- Introduction to Linux/Unix
- Section I
- Introduction to Sequence Analysis
- Searching Web-based Biological Databases
- Sequence Analysis - Introduction to EMBOSS
- Sequence Analysis - Protein Analysis
- Sequence Analysis - In Silico Molecular Cloning
- Sequence Comparison - Pairwise Alignment
- Sequence Comparison - Database Similarity Searches
- Sequence Comparison - Multiple Alignment
- Sequence Analysis - Patterns, Motifs and Profiles
- Sequence Analysis - Genome Browsing
- Section II
- The Structure of Macromolecules
- Structure of Biopolymers
- Representing and Visualizing Macromolecules (PyMOL)
- Protein-Ligand Interactions. Molecular Docking
- Section III
- Cheminformatics - Basic
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- 2D and 3D Molecular Structures. Chemical Structure Drawing Packages
- Molecular Descriptors and Fingerprints
- Molecular Similarity (or Diversity)
- Searching for Chemicals on the Internet (PubChem, eMolecules)
- Cheminformatics - Advanced
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- Physical Chemical Properties (Solubility and Partition Coefficients), Pharmacological Properties (Absorption, Distribution and Toxicity), and Global Properties (Oral Bioavailability and Drug-Likeness)
- Data Analysis, Classification Methods, Quantitative Structure-Activity Relationships (QSAR)
- Applications of Cheminformatics in Drug Research (Chemical Libraries, Virtual Screening, Structure-Activity Relationships, Prediction of Pharmacological Properties)
- Supplementary Materials
- Additional Bibliography
- Chemical space navigation in lead discovery by Tudor I.
Oprea