Are you looking for read ebook online? Search for your book and save it on your Kindle device, PC, phones or tablets. Download Elements of Synthesis Planning PDF full book. Access full book title Elements of Synthesis Planning by R. W. Hoffmann. Download full books in PDF and EPUB format.
Author: R. W. Hoffmann Publisher: Springer Science & Business Media ISBN: 3540792201 Category : Science Languages : en Pages : 227
Book Description
Synthesis is at the core of organic chemistry. In order for compounds to be studied—be it as drugs, materials, or because of their physical properties— they have to be prepared, often in multistep synthetic sequences. Thus, the target compound is at the outset of synthesis planning. Synthesis involves creating the target compound from smaller, readily available building blocks. Immediately, questions arise: From which bui- ing blocks? In which sequence? By which reactions? Nature creates many highly complex “natural products” via reaction cascades, in which an asso- ment of starting compounds present within the cell is transformed by speci c (for each target structure) combinations of modular enzymes in speci c - quences into the target compounds [1, 2]. To mimic this ef ciency is the dream of an ideal synthesis [2]. However, we are at present so far from - alising such a “one-pot” operation that actual synthesis has to be achieved via a sequence of individual discrete steps. Thus, we are left with the task of planning each synthesis individually in an optimal fashion. Synthesis planning must be conducted with regard for certain speci - tions, some of which are due to the structure of the target molecule, and some of which relate to external parameters such as costs, environmental compatibility, or novelty. We will not consider these external aspects in this context. Planning of a synthesis is based on a pool of information regarding chemical reactions that can be executed reliably and in high chemical yield.
Author: R. W. Hoffmann Publisher: Springer Science & Business Media ISBN: 3540792201 Category : Science Languages : en Pages : 227
Book Description
Synthesis is at the core of organic chemistry. In order for compounds to be studied—be it as drugs, materials, or because of their physical properties— they have to be prepared, often in multistep synthetic sequences. Thus, the target compound is at the outset of synthesis planning. Synthesis involves creating the target compound from smaller, readily available building blocks. Immediately, questions arise: From which bui- ing blocks? In which sequence? By which reactions? Nature creates many highly complex “natural products” via reaction cascades, in which an asso- ment of starting compounds present within the cell is transformed by speci c (for each target structure) combinations of modular enzymes in speci c - quences into the target compounds [1, 2]. To mimic this ef ciency is the dream of an ideal synthesis [2]. However, we are at present so far from - alising such a “one-pot” operation that actual synthesis has to be achieved via a sequence of individual discrete steps. Thus, we are left with the task of planning each synthesis individually in an optimal fashion. Synthesis planning must be conducted with regard for certain speci - tions, some of which are due to the structure of the target molecule, and some of which relate to external parameters such as costs, environmental compatibility, or novelty. We will not consider these external aspects in this context. Planning of a synthesis is based on a pool of information regarding chemical reactions that can be executed reliably and in high chemical yield.
Author: Paul Wyatt Publisher: John Wiley & Sons ISBN: 0471489409 Category : Science Languages : en Pages : 55
Book Description
Organic Synthesis: Strategy and Control is the long-awaited sequel to Stuart Warren's bestseller Organic Synthesis: The Disconnection Approach, which looked at the planning behind the synthesis of compounds. This unique book now provides a comprehensive, practical account of the key concepts involved in synthesising compounds and focuses on putting the planning into practice. The two themes of the book are strategy and control: solving problems either by finding an alternative strategy or by controlling any established strategy to make it work. The book is divided into five sections that deal with selectivity, carbon-carbon single bonds, carbon-carbon double bonds, stereochemistry and functional group strategy. * A comprehensive, practical account of the key concepts involved in synthesising compounds * Takes a mechanistic approach, which explains reactions and gives guidelines on how reactions might behave in different situations * Focuses on reactions that really work rather than those with limited application * Contains extensive, up-to-date references in each chapter Students and professional chemists familiar with Organic Synthesis: The Disconnection Approach will enjoy the leap into a book designed for chemists at the coalface of organic synthesis.
Author: E. J. Corey Publisher: Wiley-Interscience ISBN: Category : Science Languages : en Pages : 472
Book Description
The Logic of Chemical Synthesis The title of this three-part volume derives from a key theme of the book-the logic underlying the rational analysis of complex synthetic problems. Although the book deals almost exclusively with molecules of biological origin, which are ideal for developing the fundamental ideas of multistep synthetic design because of their architectural complexity and variety, the approach taken is fully applicable to other types of carbon-based structures. Part One outlines the basic concepts of retrosynthetic analysis and the general strategies for generating possible synthetic pathways by logical reduction of molecular complexity. Systematic retrosynthetic analysis and the concurrent use of multiple independent strategies to guide problem solving greatly simplify the task of devising a new synthesis. This way of thinking has been used for more than two decades by one of the authors to teach the analysis of difficult synthetic problems to many hundreds of chemists. A substantial fraction of the intricate syntheses which have appeared in the literature in recent years have been produced by these individuals and their students. Part Two, a collection of multistep syntheses, provides much integrated information on synthetic methods and pathways for the construction of interesting target molecules. These syntheses are the result of synthetic planning which was based on the general principles summarized in Part One. Thus, Part Two serves to supplement Part One with emphasis on the reactions of synthesis and on specific examples of retrosynthetically planned syntheses. Part Three is intended to balance the coverage of Parts One and Two and to serve as a convenient guide to the now enormous literature of multistep synthesis. Information on more than six hundred interesting multistep syntheses of biologically derived molecules is included. It is hoped that the structural range and variety of target molecules presented in Part Three will appeal to many chemists.
Author: Connor Wilson Coley Publisher: ISBN: Category : Languages : en Pages : 432
Book Description
The identification and synthesis of molecules that exhibit a desired function is an essential part of addressing contemporary problems in science and technology. Small molecules are the predominant solution to challenges in the development of medicines, chemical probes, specialty polymers, and organocatalysts, among others. The typical discovery paradigm is an iterative process of designing candidate compounds, synthesizing those compounds, and testing their performance. The rate at which this process yields successful compounds can be limited by bottlenecks and mispredictions at all three stages and is plagued by inefficiencies, not the least of which is the manual nature of synthesis planning and execution. This thesis describes techniques to streamline the synthesis of small molecules in this context of pharmaceutical discovery from two perspectives: one experimental and the other using techniques in data science and machine learning. Part I focuses on the time-, material-, and experimental-efficiency of data collection. It describes the development of an automated microfluidic reactor platform for studying physical and chemical processes at the micromole scale. Synthesis and purification of small molecule compound libraries are performed without human intervention at a scale suitable for a medicinal chemistry setting. Integration of online analytics enables efficient, closed-loop self-optimization using an optimal design of experiments algorithm to identify reaction conditions suitable for production-scale flow synthesis. To complement the generation of new data through automated experimentation, Part II is driven by the goal of applying existing reaction data to problems in synthesis and synthesis design. This includes the development of data-driven methodologies for the design and validation of small molecule synthetic routes. An enabling factor in ensuring the feasibility of computationally-proposed reactions is the use of models to predict organic reaction outcomes in silico-also useful for impurity prediction–that leverage the flexibility in pattern recognition afforded by neural networks to understand chemical reactivity in the same way we might by reading the literature. Several predictive models are integrated into an overall framework for computer-aided synthesis planning that can rapidly propose routes to new molecules with the complexity of modern active pharmaceutical ingredients. As a final demonstration, machine learning assisted synthesis planning is brought together with laboratory automation to illustrate an accelerated approach to target-oriented flow synthesis. This is a proof-of-concept for how chemical development might one day occur with less human intervention.
Author: National Research Council Publisher: National Academies Press ISBN: 0309168392 Category : Science Languages : en Pages : 238
Book Description
Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.
Author: R. W. Hoffmann
Author: R. W. Hoffmann
Author: E.J. Corey
Author: Paul Wyatt
Author: Christopher Paul Breen
Author: Kai Sommer
Author: E. J. Corey
Author: A. Napoli
Author: E. Blurock
Author: Connor Wilson Coley
Author: National Research Council