"Flow Chemistry fills the gap in graduate education by covering chemistry and reaction principles along with current practice, including examples of relevant commercial reaction, separation, automation, and analytical equipment. The Editors of Flow Chemistry are commended for having taken the initiative to bring together experts from the field to provide a comprehensive treatment of fundamental and practical considerations underlying flow chemistry. It promises to become a useful study text and as well as reference for the graduate students and practitioners of flow chemistry." Professor Klavs Jensen Massachusetts Institute of Technology, USA Broader theoretical insight in driving a chemical reaction automatically opens the window towards new technologies particularly to flow chemistry. This emerging concept promotes the transformation of present day's organic processes into a more rapid continuous set of synthesis operations, more compatible with the envisioned sustainable world. These two volumes Fundamentals and Applications provide both the theoretical foundation as well as the practical aspects.

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.

This handbook and ready reference presents a combination of statistical, information-theoretic, and data analysis methods to meet the challenge of designing empirical models involving molecular descriptors within bioinformatics. The topics range from investigating information processing in chemical and biological networks to studying statistical and information-theoretic techniques for analyzing chemical structures to employing data analysis and machine learning techniques for QSAR/QSPR. The high-profile international author and editor team ensures excellent coverage of the topic, making this a must-have for everyone working in chemoinformatics and structure-oriented drug design.

Have you ever wished you could speed up your organic syntheses without losing control of the reaction? Flash Chemistry is a new concept which offers an integrated scheme for fast, controlled organic synthesis. It brings together the generation of highly reactive species and their reactions in Microsystems to enable highly controlled organic syntheses on a preparative scale in timescales of a few seconds or less. Flash Chemistry: Fast Organic Synthesis in microsystems is the first book to describe this exciting new technique, with chapters covering: an introduction to flash chemistry reaction dynamics: how fast is the act of chemical transformation, what is the rate of reaction, and what determines the selectivity of a reaction? examples of why flash chemistry is needed: the rapid construction of chemical libraries, rapid synthesis of radioactive PET probes, and on-demand rapid synthesis in industry the generation of highly reactive species through thermal, microwave, chemical, photochemical, and electrochemical activation microsystems: What are microsystems and how are they made? Why is size so important? What are the characteristic features of microsystems? conduction and control of extremely fast reactions using microsystems applications of flash chemistry in organic synthesis polymer synthesis based on flash chemistry industrial applications of flash chemistry Flash Chemistry: Fast Organic Synthesis in Microsystems is an essential introduction to anyone working in organic synthesis, process chemistry, chemical engineering and physical organic chemistry concerned with fundamental aspects of chemical reactions an d synthesis and the production of organic compounds.

Progress in the application of machine learning (ML) to the physical and life sciences has been rapid. A decade ago, the method was mainly of interest to those in computer science departments, but more recently ML tools have been developed that show significant potential across wide areas of science. There is a growing consensus that ML software, and related areas of artificial intelligence, may, in due course, become as fundamental to scientific research as computers themselves. Yet a perception remains that ML is obscure or esoteric, that only computer scientists can really understand it, and that few meaningful applications in scientific research exist. This book challenges that view. With contributions from leading research groups, it presents in-depth examples to illustrate how ML can be applied to real chemical problems. Through these examples, the reader can both gain a feel for what ML can and cannot (so far) achieve, and also identify characteristics that might make a problem in physical science amenable to a ML approach. This text is a valuable resource for scientists who are intrigued by the power of machine learning and want to learn more about how it can be applied in their own field.

The Leading Integrated Chemical Process Design Guide: Now with New Problems, New Projects, and More More than ever, effective design is the focal point of sound chemical engineering. Analysis, Synthesis, and Design of Chemical Processes, Third Edition, presents design as a creative process that integrates both the big picture and the small details–and knows which to stress when, and why. Realistic from start to finish, this book moves readers beyond classroom exercises into open-ended, real-world process problem solving. The authors introduce integrated techniques for every facet of the discipline, from finance to operations, new plant design to existing process optimization. This fully updated Third Edition presents entirely new problems at the end of every chapter. It also adds extensive coverage of batch process design, including realistic examples of equipment sizing for batch sequencing; batch scheduling for multi-product plants; improving production via intermediate storage and parallel equipment; and new optimization techniques specifically for batch processes. Coverage includes Conceptualizing and analyzing chemical processes: flow diagrams, tracing, process conditions, and more Chemical process economics: analyzing capital and manufacturing costs, and predicting or assessing profitability Synthesizing and optimizing chemical processing: experience-based principles, BFD/PFD, simulations, and more Analyzing process performance via I/O models, performance curves, and other tools Process troubleshooting and “debottlenecking” Chemical engineering design and society: ethics, professionalism, health, safety, and new “green engineering” techniques Participating successfully in chemical engineering design teams Analysis, Synthesis, and Design of Chemical Processes, Third Edition, draws on nearly 35 years of innovative chemical engineering instruction at West Virginia University. It includes suggested curricula for both single-semester and year-long design courses; case studies and design projects with practical applications; and appendixes with current equipment cost data and preliminary design information for eleven chemical processes–including seven brand new to this edition.

Chemoinformatics is broadly a scientific discipline encompassing the design, creation, organization, management, retrieval, analysis, dissemination, visualization and use of chemical information. It is distinct from other computational molecular modeling approaches in that it uses unique representations of chemical structures in the form of multiple chemical descriptors; has its own metrics for defining similarity and diversity of chemical compound libraries; and applies a wide array of statistical, data mining and machine learning techniques to very large collections of chemical compounds in order to establish robust relationships between chemical structure and its physical or biological properties. Chemoinformatics addresses a broad range of problems in chemistry and biology; however, the most commonly known applications of chemoinformatics approaches have been arguably in the area of drug discovery where chemoinformatics tools have played a central role in the analysis and interpretation of structure-property data collected by the means of modern high throughput screening. Early stages in modern drug discovery often involved screening small molecules for their effects on a selected protein target or a model of a biological pathway. In the past fifteen years, innovative technologies that enable rapid synthesis and high throughput screening of large libraries of compounds have been adopted in almost all major pharmaceutical and biotech companies. As a result, there has been a huge increase in the number of compounds available on a routine basis to quickly screen for novel drug candidates against new targets/pathways. In contrast, such technologies have rarely become available to the academic research community, thus limiting its ability to conduct large scale chemical genetics or chemical genomics research. However, the landscape of publicly available experimental data collection methods for chemoinformatics has changed dramatically in very recent years. The term "virtual screening" is commonly associated with methodologies that rely on the explicit knowledge of three-dimensional structure of the target protein to identify potential bioactive compounds. Traditional docking protocols and scoring functions rely on explicitly defined three dimensional coordinates and standard definitions of atom types of both receptors and ligands. Albeit reasonably accurate in many cases, conventional structure based virtual screening approaches are relatively computationally inefficient, which has precluded them from screening really large compound collections. Significant progress has been achieved over many years of research in developing many structure based virtual screening approaches. This book is the first monograph that summarizes innovative applications of efficient chemoinformatics approaches towards the goal of screening large chemical libraries. The focus on virtual screening expands chemoinformatics beyond its traditional boundaries as a synthetic and data-analytical area of research towards its recognition as a predictive and decision support scientific discipline. The approaches discussed by the contributors to the monograph rely on chemoinformatics concepts such as: -representation of molecules using multiple descriptors of chemical structures -advanced chemical similarity calculations in multidimensional descriptor spaces -the use of advanced machine learning and data mining approaches for building quantitative and predictive structure activity models -the use of chemoinformatics methodologies for the analysis of drug-likeness and property prediction -the emerging trend on combining chemoinformatics and bioinformatics concepts in structure based drug discovery The chapters of the book are organized in a logical flow that a typical chemoinformatics project would follow - from structure representation and comparison to data analysis and model building to applications of structure-property relationship models for hit identification and chemical library design. It opens with the overview of modern methods of compounds library design, followed by a chapter devoted to molecular similarity analysis. Four sections describe virtual screening based on the using of molecular fragments, 2D pharmacophores and 3D pharmacophores. Application of fuzzy pharmacophores for libraries design is the subject of the next chapter followed by a chapter dealing with QSAR studies based on local molecular parameters. Probabilistic approaches based on 2D descriptors in assessment of biological activities are also described with an overview of the modern methods and software for ADME prediction. The book ends with a chapter describing the new approach of coding the receptor binding sites and their respective ligands in multidimensional chemical descriptor space that affords an interesting and efficient alternative to traditional docking and screening techniques. Ligand-based approaches, which are in the focus of this work, are more computationally efficient compared to structure-based virtual screening and there are very few books related to modern developments in this field. The focus on extending the experiences accumulated in traditional areas of chemoinformatics research such as Quantitative Structure Activity Relationships (QSAR) or chemical similarity searching towards virtual screening make the theme of this monograph essential reading for researchers in the area of computer-aided drug discovery. However, due to its generic data-analytical focus there will be a growing application of chemoinformatics approaches in multiple areas of chemical and biological research such as synthesis planning, nanotechnology, proteomics, physical and analytical chemistry and chemical genomics.