Developing Chemical Information Systems

Develop and manage chemical information systems 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.

1. Introduction 1 2. Software Development Principles: High–Low Open–Closed Principles 6 3. Introduction to the Object-Oriented Approach and Its Benefits 12 4. Build Versus Buy 23 5. The Agile and Iterative Development Process 26 6. UML Modeling 34 7. Deployment Architecture 38 8. Software Architecture 43 9. A Case Study: Develop a Chemical Registration System (CRS) 49 10. A Chemical Informatics Domain Analysis Object Model 61 11. Presentation Layer 65 12. Business Layer 69 13. Entity Dictionary 147 14. Chemistry Intelligence API 168 15. Data Persistence Layer 186 16. Put Everything Together 204 Bibliography 207 Index 209