Molecular Design PDF Download
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| Author | : Gisbert Schneider |
| Publisher | : John Wiley & Sons |
| Total Pages | : 284 |
| Release | : 2008-02-26 |
| Genre | : Science |
| ISBN | : 9783527314324 |
Download Molecular Design Book in PDF, ePub and Kindle
Kleine Moleküle für Einsteiger: Dieser für Lehre und Selbststudium gleichermaßen geeignete Band behandelt den computergestützten Entwurf von Wirkstoffen, Enzyminhibitoren, Sonden und Markern für Biomoleküle und führt den Leser bis zum ersten eigenen De-Novo-Design eines funktionellen Moleküls. Gestützt auf lange Erfahrung im Molecular-Modeling-Umfeld erläutern die Autoren, welche Fragen mit den beschriebenen Methoden beantwortet werden können (und welche nicht).
| Author | : Luke Achenie |
| Publisher | : Elsevier |
| Total Pages | : 405 |
| Release | : 2002-11-20 |
| Genre | : Science |
| ISBN | : 0080529437 |
Download Computer Aided Molecular Design Book in PDF, ePub and Kindle
CAMD or Computer Aided Molecular Design refers to the design of molecules with desirable properties. That is, through CAMD, one determines molecules that match a specified set of (target) properties. CAMD as a technique has a very large potential as in principle, all kinds of chemical, bio-chemical and material products can be designed through this technique. This book mainly deals with macroscopic properties and therefore does not cover molecular design of large, complex chemicals such as drugs. While books have been written on computer aided molecular design relating to drugs and large complex chemicals, a book on systematic formulation of CAMD problems and solutions, with emphasis on theory and practice, which helps one to learn, understand and apply the technique is currently unavailable. · This title brings together the theoretical aspects related to Computer Aided Molecular Design, the different techniques that have been developed and the different applications that have been reported. · Contributing authors are among the leading researchers and users of CAMD · First book available giving a systematic formulation of CAMD problems and solutions
| Author | : Jean-Pierre Doucet |
| Publisher | : Elsevier |
| Total Pages | : 487 |
| Release | : 1996-03-05 |
| Genre | : Computers |
| ISBN | : 9780080529745 |
Download Computer-Aided Molecular Design Book in PDF, ePub and Kindle
The computer-aided design of novel molecular systems has undoubtedly reached the stage of a mature discipline offering a broad range of tools available to virtually any chemist. However, there are few books coveringmost of these techniques in a single volume and using a language which may generally be understood by students or chemists with a limited knowledge of theoretical chemistry. The purpose of this book is precisely to review, in such a language, both methodological aspects and important applications of computer-aided molecular design (CAMD), with a special emphasis on drug design and protein modeling. Using numerous examples ranging from molecular models to shapes, surfaces, and volumes, Computer-Aided Molecular Design provides coverage of the role molecular graphics play in CAMD. The text also treats the very notion of the structure of molecular systems by presenting both the various experimental techniques giving access to it and the most common model builders based on force fields. Separate chapters are devoted to other important topics in CAMD, such as Monte Carlo and molecular dynamics simulations; most common quantum chemical methods; derivation and visualization of molecular properties; and molecular similarity. Finally, strategies used in protein modeling and drug design, such as receptor mapping and the pharmacophore approach, are presented and illustrated by several examples. The book is addressed to students and researchers who wish to enter this new exciting field of molecular sciences, but also practitioners in CAMD as a comprehensive source of refreshing information in their field. Key Features * Presents a comprehensive introduction to computer-aided molecular design * Describes applications of CAMD through the use of numerous examples * Emphasizes strategies used in protein modeling and drug design * Includes separate chapters devoted to other important topics in CAMD, such as: * Monte Carlo and molecular dynamics simulations * Common quantum chemical methods * Derivation and visualization of molecular properties * Molecular similarity
| Author | : Philip Ball |
| Publisher | : Princeton University Press |
| Total Pages | : 404 |
| Release | : 1996-12 |
| Genre | : Science |
| ISBN | : 9780691029009 |
Download Designing the Molecular World Book in PDF, ePub and Kindle
Molecular chemistry.
| Author | : Brad Frost |
| Publisher | : |
| Total Pages | : |
| Release | : 2016-12-05 |
| Genre | : |
| ISBN | : 9780998296609 |
Download Atomic Design Book in PDF, ePub and Kindle
| Author | : Arun K. Ghosh |
| Publisher | : John Wiley & Sons |
| Total Pages | : 474 |
| Release | : 2014-08-11 |
| Genre | : Medical |
| ISBN | : 3527333657 |
Download Structure-based Design of Drugs and Other Bioactive Molecules Book in PDF, ePub and Kindle
Drug design is a complex, challenging and innovative research area. Structure-based molecular design has transformed the drug discovery approach in modern medicine. Traditionally, focus has been placed on computational, structural or synthetic methods only in isolation. This one-of-akind guide integrates all three skill sets for a complete picture of contemporary structure-based design. This practical approach provides the tools to develop a high-affinity ligand with drug-like properties for a given drug target for which a high-resolution structure exists. The authors use numerous examples of recently developed drugs to present "best practice" methods in structurebased drug design with both newcomers and practicing researchers in mind. By way of a carefully balanced mix of theoretical background and case studies from medicinal chemistry applications, readers will quickly and efficiently master the basic skills of successful drug design. This book is aimed at new and active medicinal chemists, biochemists, pharmacologists, natural product chemists and those working in drug discovery in the pharmaceutical industry. It is highly recommended as a desk reference to guide students in medicinal and chemical sciences as well as to aid researchers engaged in drug design today.
| Author | : N. Claude Cohen |
| Publisher | : Gulf Professional Publishing |
| Total Pages | : 386 |
| Release | : 1996-04-26 |
| Genre | : Computers |
| ISBN | : 9780121782450 |
Download Guidebook on Molecular Modeling in Drug Design Book in PDF, ePub and Kindle
The molecular modeling perspective in drug design. (N. Calude Cohen). Molecular graphics and modeling: tools of the trade. (Roderick E. Hubbard). Molecular modeling of small molecules. (Tamara Gund). Computer assisted new lead design. (Akiko Itai, Miho Yamada Mizutani, Yoshihiko Nishibata, and Nubuo Tomioka). Experimental techniques and data banks. (John P. Priestle and C. Gregory Paris). Computer-assisted drug discovery. (Peter Gund, Gerald Maggiora, and James P. Snyder). Modeling drug-receptor interactions. (Konrad F. Koehler, Shashidhar N. Rao, and James P. Snyder). Glossary of terminology. (J. P. Tollenaere).
| Author | : James Devillers |
| Publisher | : Academic Press |
| Total Pages | : 345 |
| Release | : 1996-06-07 |
| Genre | : Science |
| ISBN | : 0080532381 |
Download Genetic Algorithms in Molecular Modeling Book in PDF, ePub and Kindle
Genetic Algorithms in Molecular Modeling is the first book available on the use of genetic algorithms in molecular design. This volume marks the beginning of an ew series of books, Principles in Qsar and Drug Design, which will be an indispensible reference for students and professionals involved in medicinal chemistry, pharmacology, (eco)toxicology, and agrochemistry. Each comprehensive chapter is written by a distinguished researcher in the field. Through its up to the minute content, extensive bibliography, and essential information on software availability, this book leads the reader from the theoretical aspects to the practical applications. It enables the uninitiated reader to apply genetic algorithms for modeling the biological activities and properties of chemicals, and provides the trained scientist with the most up to date information on the topic. Extremely topical and timely Sets the foundations for the development of computer-aided tools for solving numerous problems in QSAR and drug design Written to be accessible without prior direct experience in genetic algorithms
| Author | : David E. Clark |
| Publisher | : John Wiley & Sons |
| Total Pages | : 288 |
| Release | : 2008-11-21 |
| Genre | : Science |
| ISBN | : 352761317X |
Download Evolutionary Algorithms in Molecular Design Book in PDF, ePub and Kindle
When trying to find new methods and problem-solving strategies for their research, scientists often turn to nature for inspiration. An excellent example of this is the application of Darwin's Theory of Evolution, particularly the notion of the 'survival of the fittest', in computer programs designed to search for optimal solutions to many kinds of problems. These 'evolutionary algorithms' start from a population of possible solutions to a given problem and, by applying evolutionary principles, evolve successive generations with improved characteristics until an optimal, or near-optimal, solution is obtained. This book highlights the versatility of evolutionary algorithms in areas of relevance to molecular design with a particular focus on drug design. The authors, all of whom are experts in their field, discuss the application of these computational methods to a wide range of research problems including conformational analysis, chemometrics and quantitative structure-activity relationships, de novo molecular design, chemical structure handling, combinatorial library design, and the study of protein folding. In addition, the use of evolutionary algorithms in the determination of structures by X-ray crystallography and NMR spectroscopy is also covered. These state-of-the-art reviews, together with a discussion of new techniques and future developments in the field, make this book a truly valuable and highly up-to-date resource for anyone engaged in the application or development of computer-assisted methods in scientific research.
| Author | : Rebecca Wade |
| Publisher | : MDPI |
| Total Pages | : 220 |
| Release | : 2019-03-26 |
| Genre | : Science |
| ISBN | : 3038976148 |
Download Molecular Modeling in Drug Design Book in PDF, ePub and Kindle
Since the first attempts at structure-based drug design about four decades ago, molecular modelling techniques for drug design have developed enormously, along with the increasing computational power and structural and biological information of active compounds and potential target molecules. Nowadays, molecular modeling can be considered to be an integral component of the modern drug discovery and development toolbox. Nevertheless, there are still many methodological challenges to be overcome in the application of molecular modeling approaches to drug discovery. The eight original research and five review articles collected in this book provide a snapshot of the state-of-the-art of molecular modeling in drug design, illustrating recent advances and critically discussing important challenges. The topics covered include virtual screening and pharmacophore modelling, chemoinformatic applications of artificial intelligence and machine learning, molecular dynamics simulation and enhanced sampling to investigate contributions of molecular flexibility to drug–receptor interactions, the modeling of drug–receptor solvation, hydrogen bonding and polarization, and drug design against protein–protein interfaces and membrane protein receptors.
