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De novo Molecular Design
Systematically examining current methods and strategies, this ready reference covers a wide range of molecular structures, from organic-chemical drugs to peptides, Proteins and nucleic acids, in line with emerging new drug classes derived from biomacromolecules. A leader in the field and one of the pioneers of this young discipline has assembled here the most prominent experts from across the world to provide first-hand knowledge. While most of their methods and examples come from the area of pharmaceutical discovery and development, the approaches are equally applicable for chemical probes and diagnostics, pesticides, and any other molecule designed to interact with a biological system. Num...
Artificial Intelligence in Drug Design
This volume looks at applications of artificial intelligence (AI), machine learning (ML), and deep learning (DL) in drug design. The chapters in this book describe how AI/ML/DL approaches can be applied to accelerate and revolutionize traditional drug design approaches such as: structure- and ligand-based, augmented and multi-objective de novo drug design, SAR and big data analysis, prediction of binding/activity, ADMET, pharmacokinetics and drug-target residence time, precision medicine and selection of favorable chemical synthetic routes. How broadly are these approaches applied and where do they maximally impact productivity today and potentially in the near future. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary software and tools, step-by-step, readily reproducible modeling protocols, and tips on troubleshooting and avoiding known pitfalls. Cutting-edge and unique, Artificial Intelligence in Drug Design is a valuable resource for structural and molecular biologists, computational and medicinal chemists, pharmacologists and drug designers.
Machine Learning in Chemistry
Recent advances in machine learning or artificial intelligence for vision and natural language processing that have enabled the development of new technologies such as personal assistants or self-driving cars have brought machine learning and artificial intelligence to the forefront of popular culture. The accumulation of these algorithmic advances along with the increasing availability of large data sets and readily available high performance computing has played an important role in bringing machine learning applications to such a wide range of disciplines. Given the emphasis in the chemical sciences on the relationship between structure and function, whether in biochemistry or in materials chemistry, adoption of machine learning by chemistsderivations where they are important
Electrochemical Systems
The new edition of the cornerstone text on electrochemistry Spans all the areas of electrochemistry, from the basicsof thermodynamics and electrode kinetics to transport phenomena inelectrolytes, metals, and semiconductors. Newly updated andexpanded, the Third Edition covers important new treatments, ideas,and technologies while also increasing the book's accessibility forreaders in related fields. Rigorous and complete presentation of the fundamentalconcepts In-depth examples applying the concepts to real-life designproblems Homework problems ranging from the reinforcing to the highlythought-provoking Extensive bibliography giving both the historical developmentof the field and references for the practicing electrochemist.
Quantum Chemistry in the Age of Machine Learning
Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides ...
Machine Learning Meets Quantum Physics
Designing molecules and materials with desired properties is an important prerequisite for advancing technology in our modern societies. This requires both the ability to calculate accurate microscopic properties, such as energies, forces and electrostatic multipoles of specific configurations, as well as efficient sampling of potential energy surfaces to obtain corresponding macroscopic properties. Tools that can provide this are accurate first-principles calculations rooted in quantum mechanics, and statistical mechanics, respectively. Unfortunately, they come at a high computational cost that prohibits calculations for large systems and long time-scales, thus presenting a severe bottlenec...
Fluorescent Probes
The photophysical and photochemical properties of probes in biological and in model systems are topics of intense current research. The wavelength, intensity, time and polarisation dependence of fluorescence probes can provide information on properties as diverse as electric fields and changes in conformation and may be used in the formidable task of establishing structure-function relationships in proteins and cell membranes. The wide scope of interactions which can be studied by these fluorescent molecules is illustrated in the articles in this volume which are based on talks, although much extended and updated, given at a meeting on 'Fluorescence Probes in Proteins and Membranes' held in the Royal Institution in November 1979.
Hand Function
Accurate assessment of hand function is critical to any treatment regimen of the hand compromised patient. Hand Function is a practical, clinical book which provides the knowledge needed to distinguish the different dimensions of hand function, particularly impairment, disability and handicap. Beginning with an overview of basic principles and examination, subsequent chapters evaluate the hand function in specific afflicted populations, including the rheumatoid patient, the stroke patient, the trauma patient, the geriatric patient and the pediatric patient, as well as special populations such as diabetes mellitus patients and musicians. An appendix containing hand function scales essential to the assessment of disability is also included. Rheumatologists, physiatrists, hand surgeons, orthopedists, occupational therapists and physical therapists will all find Hand Function a useful and valuable addition to their clinical references.
Microreactors in Organic Chemistry and Catalysis
For the second edition of 'Microreactors in Organic Chemistry and Catalysis' all chapters have been revised and updated to reflect the latest developments in this rapidly developing field. This new edition has 60% more content, and it remains a comprehensive publication covering most aspects of the topic. The use of microreactors in homogeneous, heterogeneous as well as biphasic reactions is covered in the main part of the book, together with catalytic, bioorganic and automation approaches. The initial chapters also provide a solid physical chemistry background on fluidics in microdevices. Finally, a chapter on industrial applications and developments covers recent progress in process chemistry. An excellent reference for beginners and experts alike.
