Progress in Medicinal Chemistry


Book Description

Progress in Medicinal Chemistry, Volume 60 provides a review of eclectic developments in medicinal chemistry. Each chapter is written by an international board of authors who cover topics including Venoms in Drug Discovery, Designing Protacs as a Drugs, Automated synthesis and enabling tools for Medicinal Chemistry, Use of Molecular Docking Computational Tools in Drug Discovery, and An industrial perspective on co-crystals: screening, identification and development of the less utilized solid form in drug discovery and development. - Provides extended, timely reviews of topics in medicinal chemistry - Contains targets and technologies relevant to the discovery of tomorrow's drugs - Presents analyses of successful drug discovery programs




Organic Chemistry in Action


Book Description

The first edition of this book was welcomed with great enthusiasm by teachers and students. It therefore seemed opportune to publish a second, revised, updated and extended edition. Unfortunately, Professor Fèlix Serratosa died before he could complete this task. Some new material has been added, the more significant changes being:. The book has been restructured into two well-differentiated sections: Part A, dealing with conventional organic synthesis, and Part B, devoted exclusively to computer-assisted organic synthesis and based on the former Chapter 11 and Appendices 2, 3 and 4 of the first edition. As decided in advance, Part B was to be the sole responsibility of Dr. Josep Xicart, who prepared the first versions of the CHAOS (Computerisation and Heuristics Applied to Organic Synthesis) program under the direction of Professor Serratosa.




Enabling Tools and Techniques for Organic Synthesis


Book Description

Provides the practical knowledge of how new technologies impact organic synthesis, enabling the reader to understand literature, evaluate different techniques, and solve synthetic challenges In recent years, new technologies have impacted organic chemistry to the point that they are no longer the sole domain of dedicated specialists. Computational chemistry, for example, can now be used by organic chemists to help predict outcomes, understand selectivity, and decipher mechanisms. To be prepared to solve various synthetic problems, it is increasingly important for chemists to familiarize themselves with a range of current and emerging tools and techniques. Enabling Tools and Techniques for Organic Synthesis A Practical Guide to Experimentation, Automation, and Computation provides a broad overview of contemporary research and new technologies applied to organic synthesis. Detailed chapters, written by a team of experts from academia and industry, describe different state-of-the-art techniques such as computer-assisted retrosynthesis, spectroscopy prediction with computational chemistry, high throughput experimentation for reaction screening, and robotic and automated data collection methods. Emphasizing real-world practicality, the book includes chapters on programming for synthetic chemists, Machine Learning (ML) in chemical synthesis, concepts and applications of computational chemistry, and more. Highlights the most recent methods in organic synthesis and describes how to employ these techniques in a reader’s own research Familiarize readers with the application of computational chemistry and automation technology in organic synthesis Introduces synthetic chemists to electrochemistry, photochemistry, and flow chemistry Helps readers comprehend the literature, assess the strengths and limitations of each technique, and apply those tools to solve synthetic challenges Provides case studies and guided examples with graphical illustrations in each chapter Enabling Tools and Techniques for Organic Synthesis: A Practical Guide to Experimentation, Automation, and Computation is an invaluable reference for scientists needing an up-to-date introduction to new tools, graduate students wanting to expand their organic chemistry skills, and instructors teaching courses in advanced techniques for organic synthesis.




Computer Aided Innovation of New Materials


Book Description

This volume brings together the experience of specialists in the entire field of applications of Materials Science. The volume contains 196 of the excellent papers presented at the conference. This multidisciplinary meeting was held to bring together workers in a wide range of materials science and engineering activities who employ common analytical and experimental methods in their day to day work. The results of the meeting are of worldwide interest, and will help to stimulate future research and analysis in this area.




The Way of Synthesis


Book Description

This two-colored textbook presents not only synthetic ways to design organic compounds, it also contains a compilation of the most important total synthesis of the last 50 years with a comparative view of multiple designs for the same targets. It explains different tactics and strategies, making it easy to apply to many problems, regardless of the synthetic question in hand. Following a historical view of the evolution of synthesis, the book goes on to look at principles and issues impacting synthesis and design as well as principles and issues of methods. The sections on comparative design cover classics in terpenes and alkaloid synthesis, while a further section covers such miscellaneous syntheses as Maytansine, Palytoxin, Brevetoxin B and Indinavir. The whole is rounded off with a look at future perspectives and, what makes this textbook extraordinairy, with personal recollections of the chemists, who synthesized these fascinating compounds. With its attractive layout highlighting key parts and tactics using a second color, this is a useful tool for organic chemists, lecturers and students in chemistry, as well as those working in the chemical industry. "I think, as will many organic chemists, that the Hudlicky book will be the Bible of synthetic organic chemistry, the past, the present and the future. A hallmark publication." (Victor Snieckus)




Statistical Modelling of Molecular Descriptors in QSAR/QSPR


Book Description

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.




Artificial Intelligence in Chemistry


Book Description

This comprehensive overview of the application of artificial intelligence methods (AI) in chemistry contains an in-depth summary of the most interesting achievements of modern AI, namely, problem-solving in molecular structure elucidation and in syntheses design. The book provides a brief history of AI as a branch of computer science. It also gives an overview of the basic methods employed for searching the solution space (thoroughly exemplified by chemical problems), together with a profound and expert discussion on many questions that may be raised by modern chemists wishing to apply computer-assisted methods in their own research. Moreover, it includes a survey of the most important literature references, covering all essential research in automated interpretation of molecular spectra to elucidate a structure and in syntheses design. A glossary of basic terms from computer technology for chemists is appended. This book is intended to make the emerging field of artificial intelligence understandable and accessible for chemists, who are not trained in computer methods for solving chemical problems. The author discusses step-by-step basic algorithms for structure elucidation and many aspects of the automated design of organic syntheses in order to integrate this fascinating technology into current chemical knowledge.




The logic of chemical synthesis


Book Description