This text provides a comprehensive overview of analyzing chemical problems using computer–aided methods for both newcomers and advanced computer scientists and chemists. In addition to practical how–to information and step–by–step descriptions, this resource includes case studies from Merck & Co., Inc., to further aid your understanding.
This guide covers a wide range of cheminformatics topics, including:
- Software development principles
- Object–oriented approach
- Building and buying
- Agile and Iterative Development Process
- UML Modeling
- Deployment and Software Architecture
- Presentation, Business, and Data Persistence Layer
- Producing an entity dictionary
- Chemistry Intelligence API
- Plug and play integrating with third–party tools
Written by a former lead architect on the design of said systems at Merck & Co., Inc., this text not only lays out information, but also shares the author′s experiences and advice on cheminformatics.
2. Software Development Principles: High–Low Open–Closed Principles.
3. Introduction to the Object–Oriented Approach and Its Benefits.
4. Build Versus Buy.
5. The Agile and Iterative Development Process.
6. UML Modeling.
7. Deployment Architecture.
8. Software Architecture.
9. A Case Study: Develop a Chemical Registration System (CRS).
10. A Chemical Informatics Domain Analysis Object Model.
11. Presentation Layer.
12. Business Layer.
13. Entity Dictionary.
14. Chemistry Intelligence API.
15. Data Persistence Layer.
16. Put Everything Together.