Artificial Intelligence in Chemistry: Structure Elucidation and Simulation of Organic Reactions

Cloth hardcover, xii + 278 pages, NOT ex-library. Age-spotted outer page edges. Interior is clean and bright with unmarked text, free of inscriptions and stamps, firmly bound. Dust jacket with fraying to edges, a small area of damage on the spine. -- This monograph is a pioneering work that documents the early integration of computer science and organic chemistry. The book focuses on how "expert systems" can automate two of the most complex tasks in the lab: identifying unknown molecules and predicting chemical transformations. Core Subjects and Computational Focus: The book explores the application of early AI - specifically heuristic programming and knowledge-based systems - to solve problems that traditionally required human intuition and years of experience. Computer-Aided Structure Elucidation (CASE): A significant portion of the text is dedicated to systems that interpret instrumental data (such as NMR, IR, and Mass Spectrometry) to "deduce" the chemical structure of an unknown compound. Simulation of Organic Reactions: Hippe examines algorithms designed to simulate chemical reactions. This includes retrosynthetic analysis, where the computer works backward from a target molecule to identify the necessary starting materials and reaction steps. The SEAC Project: The book highlights the author's own significant contribution, the SEAC system (Structure Elucidation System), detailing its architecture, logic, and ability to handle "fuzzy" or incomplete chemical data. The text is organized to guide the reader from the logic of AI to its chemical execution: - Knowledge Representation: How to translate complex chemical rules and "molecular graphs" into a language a computer can process; - Search Strategies: Methods for navigating the "combinatorial explosion" of possible chemical structures and reaction paths; - Learning and Refinement: Early concepts of how chemical software can "learn" from successful or failed simulations to improve future accuracy. Historical Significance: While published in 1991, Hippe's work is highly regarded as a foundation for modern Cheminformatics. At a time when computational chemistry was in its infancy, this book advocated for a "synergy" between the chemist and the computer, a concept that has evolved into the sophisticated AI-driven drug discovery and synthesis planning tools used today.…