Molecular Orbital Theory In Drug Research


Book Description

Medicinal Chemistry, Volume 10: Molecular Orbital Theory in Drug Research is a 12-chapter text that emerged from a series of lectures presented to graduate students in medicinal chemistry at the University of Michigan. After dealing with the general considerations of drug phenomena and quantum theory, this book goes on exploring the various molecular orbital calculation methods and the significance of molecular orbital indices. The subsequent chapters on the applications of molecular orbital theory are organized on the basis of physical chemical phenomena concluded from the studies described to be involved in the biological activity. These chapters also look into the correlations between indices reflecting covalent bond formation and biological activity. This text further examines the charge transfer mechanisms of several drug classes. The remaining chapters are devoted to the use of molecular orbital theory in several aspects of drug research, including molecular conformation, acid-base phenomena, hydrogen bonding, and dispersion forces. This work is directed to the advanced undergraduate or graduate students in medicinal chemistry or pharmacology, as well as to the practicing scientists interested in acquiring some understanding of molecular orbital theory. Theoretical chemists seeking information on biological phenomena amenable to semiempirical molecular orbital study will find this book invaluable.




Molecular Connectivity in Chemistry and Drug Research


Book Description

Medicinal Chemistry, Volume 14: Molecular Connectivity in Chemistry and Drug Research is a 10-chapter text that focuses on the molecular connectivity approach for quantitative evaluation of molecular structure of drugs. Molecular connectivity is a nonempirical derivation of numerical value that encode within them sufficient information to relate to many physicochemical and biological properties. This book outlines first the development of molecular connectivity approach, followed by considerable chapters on its application to evaluation of physicochemical properties of drugs. Other chapters explore the application of molecular connectivity to structure-activity studies in medicinal chemistry. The final chapters provide some reflections, challenges, and potential areas of investigation of molecular connectivity. Advanced undergraduate or graduate students in medicinal chemistry or pharmacology, practicing scientists, and theoretical chemists will find this book invaluable.




Recent Advances of the Fragment Molecular Orbital Method


Book Description

This book covers recent advances of the fragment molecular orbital (FMO) method, consisting of 5 parts and a total of 30 chapters written by FMO experts. The FMO method is a promising way to calculate large-scale molecular systems such as proteins in a quantum mechanical framework. The highly efficient parallelism deserves being considered the principal advantage of FMO calculations. Additionally, the FMO method can be employed as an analysis tool by using the inter-fragment (pairwise) interaction energies, among others, and this feature has been utilized well in biophysical and pharmaceutical chemistry. In recent years, the methodological developments of FMO have been remarkable, and both reliability and applicability have been enhanced, in particular, for non-bio problems. The current trend of the parallel computing facility is of the many-core type, and adaptation to modern computer environments has been explored as well. In this book, a historical review of FMO and comparison to other methods are provided in Part I (two chapters) and major FMO programs (GAMESS-US, ABINIT-MP, PAICS and OpenFMO) are described in Part II (four chapters). dedicated to pharmaceutical activities (twelve chapters). A variety of new applications with methodological breakthroughs are introduced in Part IV (six chapters). Finally, computer and information science-oriented topics including massively parallel computation and machine learning are addressed in Part V (six chapters). Many color figures and illustrations are included. Readers can refer to this book in its entirety as a practical textbook of the FMO method or read only the chapters of greatest interest to them.




Drug Design Strategies


Book Description

This book documents the latest research into the theory and application of force-fields, semi-empirical molecular orbital, density functional and ab initio calculations, Quantum Mechanical (QM) based modelling, Atoms in Molecules (AIM) approach, and biomolecular dynamics. It also covers theory and application of 2D cheminformatics, QSAR/QSPR, ADME properties of drugs, drug docking/scoring protocols and approaches, topological methodology, and modelling accurate inhibition constants of enzymes. Finally, the book gives the theory and applications of multiscale modelling of proteins and biomolecular systems. The information need for a book in this area is due to the continuing rapid advance of firstly theoretical approaches, secondly software/hardware and lastly the successful application of the technology and this book fills a gap in the literature. The co-editors have extensive experience of teaching and researching in the field and the book includes contributions from cutting-edge academic and industrial researchers in their respective fields. It is essential reading for medicinal chemists, computational chemists and those in the pharmaceutical industry.




Drug-like Properties: Concepts, Structure Design and Methods


Book Description

Of the thousands of novel compounds that a drug discovery project team invents and that bind to the therapeutic target, typically only a fraction of these have sufficient ADME/Tox properties to become a drug product. Understanding ADME/Tox is critical for all drug researchers, owing to its increasing importance in advancing high quality candidates to clinical studies and the processes of drug discovery. If the properties are weak, the candidate will have a high risk of failure or be less desirable as a drug product. This book is a tool and resource for scientists engaged in, or preparing for, the selection and optimization process. The authors describe how properties affect in vivo pharmacological activity and impact in vitro assays. Individual drug-like properties are discussed from a practical point of view, such as solubility, permeability and metabolic stability, with regard to fundamental understanding, applications of property data in drug discovery and examples of structural modifications that have achieved improved property performance. The authors also review various methods for the screening (high throughput), diagnosis (medium throughput) and in-depth (low throughput) analysis of drug properties. - Serves as an essential working handbook aimed at scientists and students in medicinal chemistry - Provides practical, step-by-step guidance on property fundamentals, effects, structure-property relationships, and structure modification strategies - Discusses improvements in pharmacokinetics from a practical chemist's standpoint




The Fragment Molecular Orbital Method


Book Description

Answering the need to facilitate quantum-chemical calculations of systems with thousands of atoms, Kazuo Kitaura and his coworkers developed the Fragment Molecular Orbital (FMO) method in 1999. Today, the FMO method can be applied to the study of whole proteins and protein-ligand interactions, and is extremely effective in calculating the propertie




Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment


Book Description

Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment describes the historical evolution of quantitative structure-activity relationship (QSAR) approaches and their fundamental principles. This book includes clear, introductory coverage of the statistical methods applied in QSAR and new QSAR techniques, such as HQSAR and G-QSAR. Containing real-world examples that illustrate important methodologies, this book identifies QSAR as a valuable tool for many different applications, including drug discovery, predictive toxicology and risk assessment. Written in a straightforward and engaging manner, this is the ideal resource for all those looking for general and practical knowledge of QSAR methods. - Includes numerous practical examples related to QSAR methods and applications - Follows the Organization for Economic Co-operation and Development principles for QSAR model development - Discusses related techniques such as structure-based design and the combination of structure- and ligand-based design tools




Handbook of Research on Medicinal Chemistry


Book Description

This valuable new book, Handbook of Research on Medicinal Chemistry: Innovations and Methodologies, presents some of the latest advancements in the various fields of combinatorial chemistry, drug discovery, biochemical aspects, pharmacology of medicinal agents, current practical problems, and nutraceuticals. The editors keep the drug molecule as the central component of the volume and aim to explain the associated features essential to exhibiting pharmacological activity. With a unique combination of chapters in biology, clinical aspects, biochemistry, synthetic chemistry, medicine and technology, the volume provides broad exposure to the essential aspect of pharmaceuticals. The volume many important aspects of medicinal chemistry, including techniques in drug discovery pharmacological aspects of natural products chemical mediators: druggable targets advances in medicinal chemistry The field of medicinal chemistry is growing at an unprecedented pace, and this volume takes an interdisciplinary approach, covering a range of new research and new practices in the field. The volume takes into account the latest therapeutic guidelines put forward by the World Health Organization and the U.S Food and Drug Administration.. Topics include: drug design drug discovery natural products and supplements and nutraceuticals pharmaceutical approaches to sexual dysfunction drug resistance parasites new natural compounds and identification of new targets stereochemistry aspects in medicinal chemistry common drug interactions in daily practices Handbook of Research on Medicinal Chemistry: Innovations and Methodologies will be a valuable addition to the bookshelves of pharmaceutical scientists and faculty as well as for industry professionals.




Drug Design


Book Description

Drug Design, Volume III covers the mode of action of biologically active compounds. The book discusses microbial transformations that have been used in the preparation of drugs or closely related substances; the use of linear free energy parameters and other experimental constants in structure-activity studies; and the mode of action of anticoagulants structurally and functionally related to vitamin K. The text also describes the design of beta-blocking drugs, biologically active acridines, local anesthetics, and insect chemosterilants. The molecular approach for designing inhibitors to enzymes involved in blood clotting is also considered. Chemists, pharmacologists, and people involved in drug design.




Progress in Medicinal Chemistry


Book Description

Progress in Medicinal Chemistry