2. Introduction to Chemical Informatics

Introduction

1. Milestones in Chemical Informatics
1. Chronology of chemical information science
2. Computer-based chemical information systems in existence for over 40 years
3. Structure representation and searching: early attempts (WLN, Dyson IUPAC)
4. Similarity searching
5. 3-D substructure search
6. Morgan algorithm for generating unique chemical graphs (1965)
7. From Chemical Information to Chemical Informatics
1. Driven by the need for direct assistance in the discovery of novel bioactive molecules
2. Integration with techniques from molecular modeling
3. Data explosion from combinatorial chemistry and high-throughput screening
2. Milestones in Molecular Modeling
1. Quantitative structure-activity relationships (QSAR)
2. Pharmacophore mapping
3. Docking
4. 3-D QSAR (COMFA)
5. Molecular diversity analysis
6. Filtering: ADMET
7. Graph theory
3. Relevant Facts about Chemical Informatics
1. Journal of Chemical Information and Computer Sciences (JCICS) is the premier journal in the field.
2. Professional Organizations
1. American Chemical Society
1. Division of Chemical Information
2. Division of Computers in Chemistry
2. Molecular Modelling and Graphics Society
3. Key criterion to differentiate chemical informatics: Accessibility
4. Comparison of Chemical Informatics to Related Areas
1. Chemical Informatics: concentrate on molecules
2. Bioinformatics: concentrate on sequences
3. Population Genomics: link sequences to people
4. Medical Informatics: link sequences, molecules, and people
5. Progression: atoms --> molecules --> DNA --> cells --> organs --> individuals --> populations

Link to supplemental readings
Link to Internet resources on this topic

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Copyright
Gary Wiggins
2 September 2001