Molecular Design And Modeling

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Guidebook on Molecular Modeling in Drug Design

N. Claude Cohen
Guidebook on Molecular Modeling in Drug Design Book PDF

Author : N. Claude Cohen
Publisher : Gulf Professional Publishing
Page : 386 pages
File Size : 47,5 Mb
Release : 1996-04-26
Category : Computers
ISBN : 012178245X

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Guidebook on Molecular Modeling in Drug Design by N. Claude Cohen Pdf

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).

Molecular Modeling in Drug Design

Rebecca Wade,Outi Salo-Ahen
Molecular Modeling in Drug Design Book PDF

Author : Rebecca Wade,Outi Salo-Ahen
Publisher : MDPI
Page : 220 pages
File Size : 40,8 Mb
Release : 2019-03-26
Category : Science
ISBN : 9783038976141

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Molecular Modeling in Drug Design by Rebecca Wade,Outi Salo-Ahen Pdf

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.

Molecular Design and Modeling

John Joseph Langone
Molecular Design and Modeling Book PDF

Author : John Joseph Langone
Publisher : Gulf Professional Publishing
Page : 864 pages
File Size : 45,7 Mb
Release : 1991
Category : Antigen-antibody reactions
ISBN : 012182103X

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Molecular Design and Modeling by John Joseph Langone Pdf

Computer-based design and modeling, computational approaches, and instrumental methods for elucidating molecular mechanisms of protein folding and ligand-acceptor interactions are included in Volumes 202 and 203, as are genetic and chemical methods for the production of functional molecules including antibodies and antigens, enzymes, receptors, nucleic acids and polysaccharides, and drugs.

Molecular Modeling

Hans-Dieter Höltje,Gerd Folkers
Molecular Modeling Book PDF

Author : Hans-Dieter Höltje,Gerd Folkers
Publisher : John Wiley & Sons
Page : 206 pages
File Size : 53,8 Mb
Release : 2008-07-11
Category : Science
ISBN : 9783527614769

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Molecular Modeling by Hans-Dieter Höltje,Gerd Folkers Pdf

Written by experienced experts in molecular modeling, this books describes the basics to the extent that is necessary if one wants to be able to reliably judge the results from molecular modeling calculations. Its main objective is the description of the various pitfalls to be avoided. Without unnecessary overhead it leads the reader from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules. A textbook for beginners as well as an invaluable reference for all those dealing with molecular modeling in their daily work!

Genetic Algorithms in Molecular Modeling

James Devillers
Genetic Algorithms in Molecular Modeling Book PDF

Author : James Devillers
Publisher : Academic Press
Page : 345 pages
File Size : 51,5 Mb
Release : 1996-06-07
Category : Science
ISBN : 9780080532387

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Genetic Algorithms in Molecular Modeling by James Devillers Pdf

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

Molecular Design

Gisbert Schneider,Karl-Heinz Baringhaus
Molecular Design Book PDF

Author : Gisbert Schneider,Karl-Heinz Baringhaus
Publisher : John Wiley & Sons
Page : 284 pages
File Size : 48,7 Mb
Release : 2008-02-26
Category : Science
ISBN : 3527314326

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Molecular Design by Gisbert Schneider,Karl-Heinz Baringhaus Pdf

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).

Molecular Modelling and Drug Design

K Anand Solomon
Molecular Modelling and Drug Design Book PDF

Author : K Anand Solomon
Publisher : MJP Publisher
Page : 242 pages
File Size : 55,5 Mb
Release : 2019-06-05
Category : Science
ISBN : 8210379456XXX

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Molecular Modelling and Drug Design by K Anand Solomon Pdf

Molecular modelling is the scientific art of simulating chemicalor biological systems, so that computational methods can beapplied to understand the process concerned. Models usingcomputers are generated using mathematical equations and areevolved based on experimental information that is taken intoconsideration during model building. This book is anintroduction to the field of molecular modelling and drug designin which biological molecules effective in treating diseases arediscovered using in silico methods.

Computational Chemistry and Molecular Modeling

K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori
Computational Chemistry and Molecular Modeling Book PDF

Author : K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori
Publisher : Springer Science & Business Media
Page : 405 pages
File Size : 40,9 Mb
Release : 2008-05-20
Category : Science
ISBN : 9783540773047

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Computational Chemistry and Molecular Modeling by K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori Pdf

The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.

Molecular Modelling and Drug Design

Vintner
Molecular Modelling and Drug Design Book PDF

Author : Vintner
Publisher : CRC Press
Page : 468 pages
File Size : 46,7 Mb
Release : 1994-05-03
Category : Medical
ISBN : 0849377722

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Molecular Modelling and Drug Design by Vintner Pdf

This book provides a myriad of fresh ideas and energetic approaches to the newer aspects of everyday drug modelling. With contributions from some of the best young talents of today, Molecular Modelling and Drug Design encourages a break from old traditions and probes the unexplored avenues of the modelling tool. The contributors' views act as a gauge to future trends in computer-aided drug design-an area that continues to expand and play an ever more significant role in drug discovery.

Computer-Aided Molecular Design

Jean-Pierre Doucet,Jacques Weber
Computer Aided Molecular Design Book PDF

Author : Jean-Pierre Doucet,Jacques Weber
Publisher : Elsevier
Page : 487 pages
File Size : 43,5 Mb
Release : 1996-03-05
Category : Computers
ISBN : 0080529747

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Computer-Aided Molecular Design by Jean-Pierre Doucet,Jacques Weber Pdf

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

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design

Om Silakari,Pankaj Kumar Singh
Concepts and Experimental Protocols of Modelling and Informatics in Drug Design Book PDF

Author : Om Silakari,Pankaj Kumar Singh
Publisher : Academic Press
Page : 398 pages
File Size : 49,5 Mb
Release : 2020-11-05
Category : Medical
ISBN : 9780128205471

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Concepts and Experimental Protocols of Modelling and Informatics in Drug Design by Om Silakari,Pankaj Kumar Singh Pdf

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design discusses each experimental protocol utilized in the field of bioinformatics, focusing especially on computer modeling for drug development. It helps the user in understanding the field of computer-aided molecular modeling (CAMM) by presenting solved exercises and examples. The book discusses topics such as fundamentals of molecular modeling, QSAR model generation, protein databases and how to use them to select and analyze protein structure, and pharmacophore modeling for drug targets. Additionally, it discusses data retrieval system, molecular surfaces, and freeware and online servers. The book is a valuable source for graduate students and researchers on bioinformatics, molecular modeling, biotechnology and several members of biomedical field who need to understand more about computer-aided molecular modeling. Presents exercises with solutions to aid readers in validating their own protocol Brings a thorough interpretation of results of each exercise to help readers compare them to their own study Explains each parameter utilized in the algorithms to help readers understand and manipulate various features of molecules and target protein to design their study

Molecular Modelling for Beginners

Alan Hinchliffe
Molecular Modelling for Beginners Book PDF

Author : Alan Hinchliffe
Publisher : John Wiley & Sons
Page : 369 pages
File Size : 49,8 Mb
Release : 2011-08-17
Category : Science
ISBN : 9781119964810

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Molecular Modelling for Beginners by Alan Hinchliffe Pdf

A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry. Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutions Takes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs. Revised with changes in emphasis and presentation to appeal to the modern student.

Computational Pharmaceutics

Defang Ouyang,Sean C. Smith
Computational Pharmaceutics Book PDF

Author : Defang Ouyang,Sean C. Smith
Publisher : John Wiley & Sons
Page : 350 pages
File Size : 48,5 Mb
Release : 2015-07-20
Category : Science
ISBN : 9781118573990

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Computational Pharmaceutics by Defang Ouyang,Sean C. Smith Pdf

Molecular modeling techniques have been widely used in drug discovery fields for rational drug design and compound screening. Now these techniques are used to model or mimic the behavior of molecules, and help us study formulation at the molecular level. Computational pharmaceutics enables us to understand the mechanism of drug delivery, and to develop new drug delivery systems. The book discusses the modeling of different drug delivery systems, including cyclodextrins, solid dispersions, polymorphism prediction, dendrimer-based delivery systems, surfactant-based micelle, polymeric drug delivery systems, liposome, protein/peptide formulations, non-viral gene delivery systems, drug-protein binding, silica nanoparticles, carbon nanotube-based drug delivery systems, diamond nanoparticles and layered double hydroxides (LDHs) drug delivery systems. Although there are a number of existing books about rational drug design with molecular modeling techniques, these techniques still look mysterious and daunting for pharmaceutical scientists. This book fills the gap between pharmaceutics and molecular modeling, and presents a systematic and overall introduction to computational pharmaceutics. It covers all introductory, advanced and specialist levels. It provides a totally different perspective to pharmaceutical scientists, and will greatly facilitate the development of pharmaceutics. It also helps computational chemists to look for the important questions in the drug delivery field. This book is included in the Advances in Pharmaceutical Technology book series.

Molecular Modeling in Drug Design

Outi Salo-Ahen,Rebecca Wade
Molecular Modeling in Drug Design Book PDF

Author : Outi Salo-Ahen,Rebecca Wade
Publisher : Unknown
Page : 128 pages
File Size : 47,5 Mb
Release : 2019
Category : Electronic
ISBN : 3038976156

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Molecular Modeling in Drug Design by Outi Salo-Ahen,Rebecca Wade Pdf

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.

Molecular Materials with Specific Interactions - Modeling and Design

W. Andrzej Sokalski
Molecular Materials with Specific Interactions Modeling and Design Book PDF

Author : W. Andrzej Sokalski
Publisher : Springer Science & Business Media
Page : 597 pages
File Size : 42,7 Mb
Release : 2007-05-06
Category : Science
ISBN : 9781402053726

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Molecular Materials with Specific Interactions - Modeling and Design by W. Andrzej Sokalski Pdf

Design of new molecular materials is emerging as a new interdisciplinary research field. Corresponding reports are scattered in literature, and this book constitutes one of the first attempts to overview ongoing research efforts. It provides basic information, as well as the details of theory and examples of its application, to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.