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Author: Luke Achenie
Publisher: Elsevier
ISBN: 0080529437
Category : Science
Languages : en
Pages : 405
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Book Description
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: Luke Achenie
Publisher: Elsevier
ISBN: 0080529437
Category : Science
Languages : en
Pages : 405
Get Book Here
Book Description
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
ISBN: 0080529747
Category : Computers
Languages : en
Pages : 517
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Book Description
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: Mohane S. Coumar
Publisher: Academic Press
ISBN: 0128223138
Category : Medical
Languages : en
Pages : 522
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Book Description
Molecular Docking for Computer-Aided Drug Design: Fundamentals, Techniques, Resources and Applications offers in-depth coverage on the use of molecular docking for drug design. The book is divided into three main sections that cover basic techniques, tools, web servers and applications. It is an essential reference for students and researchers involved in drug design and discovery. - Covers the latest information and state-of-the-art trends in structure-based drug design methodologies - Includes case studies that complement learning - Consolidates fundamental concepts and current practice of molecular docking into one convenient resource
Author: Dev Bukhsh Singh
Publisher: Springer Nature
ISBN: 9811568154
Category : Medical
Languages : en
Pages : 308
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Book Description
This book provides up-to-date information on bioinformatics tools for the discovery and development of new drug molecules. It discusses a range of computational applications, including three-dimensional modeling of protein structures, protein-ligand docking, and molecular dynamics simulation of protein-ligand complexes for identifying desirable drug candidates. It also explores computational approaches for identifying potential drug targets and for pharmacophore modeling. Moreover, it presents structure- and ligand-based drug design tools to optimize known drugs and guide the design of new molecules. The book also describes methods for identifying small-molecule binding pockets in proteins, and summarizes the databases used to explore the essential properties of drugs, drug-like small molecules and their targets. In addition, the book highlights various tools to predict the absorption, distribution, metabolism, excretion (ADME) and toxicity (T) of potential drug candidates. Lastly, it reviews in silico tools that can facilitate vaccine design and discusses their limitations.
Author: Alexandre Varnek
Publisher: John Wiley & Sons
ISBN: 1119137969
Category : Science
Languages : en
Pages : 501
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Book Description
30 tutorials and more than 100 exercises in chemoinformatics, supported by online software and data sets Chemoinformatics is widely used in both academic and industrial chemical and biochemical research worldwide. Yet, until this unique guide, there were no books offering practical exercises in chemoinformatics methods. Tutorials in Chemoinformatics contains more than 100 exercises in 30 tutorials exploring key topics and methods in the field. It takes an applied approach to the subject with a strong emphasis on problem-solving and computational methodologies. Each tutorial is self-contained and contains exercises for students to work through using a variety of software packages. The majority of the tutorials are divided into three sections devoted to theoretical background, algorithm description and software applications, respectively, with the latter section providing step-by-step software instructions. Throughout, three types of software tools are used: in-house programs developed by the authors, open-source programs and commercial programs which are available for free or at a modest cost to academics. The in-house software and data sets are available on a dedicated companion website. Key topics and methods covered in Tutorials in Chemoinformatics include: Data curation and standardization Development and use of chemical databases Structure encoding by molecular descriptors, text strings and binary fingerprints The design of diverse and focused libraries Chemical data analysis and visualization Structure-property/activity modeling (QSAR/QSPR) Ensemble modeling approaches, including bagging, boosting, stacking and random subspaces 3D pharmacophores modeling and pharmacological profiling using shape analysis Protein-ligand docking Implementation of algorithms in a high-level programming language Tutorials in Chemoinformatics is an ideal supplementary text for advanced undergraduate and graduate courses in chemoinformatics, bioinformatics, computational chemistry, computational biology, medicinal chemistry and biochemistry. It is also a valuable working resource for medicinal chemists, academic researchers and industrial chemists looking to enhance their chemoinformatics skills.
Author: Mariano Martín Martín
Publisher: Elsevier
ISBN: 0444636846
Category : Technology & Engineering
Languages : en
Pages : 702
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Book Description
Tools for Chemical Product Design: From Consumer Products to Biomedicine describes the challenges involved in systematic product design across a variety of industries and provides a comprehensive overview of mathematical tools aimed at the design of chemical products, from molecular design to customer products. Chemical product design has become increasingly important over the past decade and includes a wide range of sectors including gasoline additives and blends in the petroleum industry, active ingredients and excipients in the pharmaceutical industry, and a variety of consumer products and specialty chemicals. Traditionally, such products have been designed through trial and error methods, which not only are time-consuming, but more importantly only provide limited knowledge that can be translated into next generation products. - Features an impressive collection of contributions from leading researchers in the field - Presents the latest tools available across a variety of industries - Describes the challenges involved in systematic product design as well as the latest methods for solving such problems - Covers a wide range of sectors including gasoline additives and blends in the petroleum industry, active ingredients and excipients in the pharmaceutical industry, and a variety of consumer products and specialty chemicals
Author: Ka M. Ng
Publisher: Elsevier
ISBN: 0080466745
Category : Technology & Engineering
Languages : en
Pages : 513
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Book Description
Chemical Product Design: Towards a Perspective through Case Studies provides a framework for chemical product design problems which are clearly defined together with different solution approaches. This book covers the latest methods and tools currently available in the field and discusses future challenges that the chemical industry is faced with. It focuses on important issues of chemical product design and provides a good overview on industrial chemical product design problems through case studies supplied by leading experts. The editors of Chemical Product Design teach chemical product design at graduate level courses and also serve as consultants for various chemical companies. They have also developed experimental techniques for chemical product design as well as computer-aided design methods and tools. - Highlights important issues of chemical product design through case studies - Case studies supplied by leading experts in chemical product design - Provides a complete framework for chemical product design
Author: Athanasios I. Papadopoulos
Publisher: John Wiley & Sons
ISBN: 1119106443
Category : Science
Languages : en
Pages : 686
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Book Description
This comprehensive volume brings together an extensive collection of systematic computer-aided tools and methods developed in recent years for CO2 capture applications, and presents a structured and organized account of works from internationally acknowledged scientists and engineers, through: Modeling of materials and processes based on chemical and physical principles Design of materials and processes based on systematic optimization methods Utilization of advanced control and integration methods in process and plant-wide operations The tools and methods described are illustrated through case studies on materials such as solvents, adsorbents, and membranes, and on processes such as absorption / desorption, pressure and vacuum swing adsorption, membranes, oxycombustion, solid looping, etc. Process Systems and Materials for CO2 Capture: Modelling, Design, Control and Integration should become the essential introductory resource for researchers and industrial practitioners in the field of CO2 capture technology who wish to explore developments in computer-aided tools and methods. In addition, it aims to introduce CO2 capture technologies to process systems engineers working in the development of general computational tools and methods by highlighting opportunities for new developments to address the needs and challenges in CO2 capture technologies.
Author: E. L. Cussler
Publisher: Cambridge University Press
ISBN: 9780521791830
Category : Science
Languages : en
Pages : 152
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Book Description
Until recently, the chemical industry has been dominated by the manufacture of bulk commodity chemicals such as benzene, ammonia, and polypropylene. However, over the last decade a significant shift occurred. Now most chemical companies devote any new resources to the design and manufacture of specialty, high value-added chemical products such as pharmaceuticals, cosmetics, and electronic coatings. Although the jobs held by chemical engineers have also changed to reflect this altered business, their training has remained static, emphasizing traditional commodities. This ground-breaking text starts to redress the balance between commodities and higher value-added products. It expands the scope of chemical engineering design to encompass both process design and product design. The authors use a four-step procedure for chemical product design - needs, ideas, selection, manufacture - drawing numerous examples from industry to illustrate the discussion. The book concludes with a brief review of the economic issues. Chemical engineering students and beginning chemical engineers will find this text an inviting introduction to chemical product design.
Author: Abby L. Parrill
Publisher: John Wiley & Sons
ISBN: 1119518024
Category : Science
Languages : en
Pages : 368
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Book Description
The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 31 include: Lattice-Boltzmann Modeling of Multicomponent Systems: An Introduction Modeling Mechanochemistry from First Principles Mapping Energy Transport Networks in Proteins The Role of Computations in Catalysis The Construction of Ab Initio Based Potential Energy Surfaces Uncertainty Quantification for Molecular Dynamics
