Free Energy Calculations in Rational Drug Design PDF Download
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Author: M. Rami Reddy
Publisher: Springer Science & Business Media
ISBN: 9780306466762
Category : Medical
Languages : en
Pages : 420
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Book Description
Free energy calculations represent the most accurate computational method available for predicting enzyme inhibitor binding affinities. Advances in computer power in the 1990s enabled the practical application of these calculations in rationale drug design. This book represents the first comprehensive review of this growing area of research and covers the basic theory underlying the method, numerous state of the art strategies designed to improve throughput and dozen examples wherein free energy calculations were used to design and evaluate potential drug candidates.
Author: M. Rami Reddy
Publisher: Springer Science & Business Media
ISBN: 9780306466762
Category : Medical
Languages : en
Pages : 420
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Book Description
Free energy calculations represent the most accurate computational method available for predicting enzyme inhibitor binding affinities. Advances in computer power in the 1990s enabled the practical application of these calculations in rationale drug design. This book represents the first comprehensive review of this growing area of research and covers the basic theory underlying the method, numerous state of the art strategies designed to improve throughput and dozen examples wherein free energy calculations were used to design and evaluate potential drug candidates.
Author: Christophe Chipot
Publisher: Springer Science & Business Media
ISBN: 3540384472
Category : Language Arts & Disciplines
Languages : en
Pages : 528
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Book Description
Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability. This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles. The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology.
Author: Kenneth M. Merz
Publisher: Cambridge University Press
ISBN: 0521887232
Category : Medical
Languages : en
Pages : 289
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Book Description
This book provides a complete snapshot of various experimental approaches to structure-based and ligand-based drug design and is illustrated with more than 200 images.
Author: Kira A. Armacost
Publisher:
ISBN: 9780841298057
Category : Drug development
Languages : en
Pages :
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Book Description
"This book is about Free Energy Methods in Drug Discovery: Current State and Future Directions"--
Author: Abby L. Parrill
Publisher:
ISBN:
Category : Mathematics
Languages : en
Pages : 410
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Book Description
This book is an overview of current progress in drug design. It focuses on energetics of drug interactions with solvents and biomolecules, applications of traditional drug design methods, and related evolutionary algorithms.
Author: Om Silakari
Publisher: Academic Press
ISBN: 0128205474
Category : Medical
Languages : en
Pages : 398
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Book Description
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
Author: Francesco L. Gervasio
Publisher: John Wiley & Sons
ISBN: 3527342656
Category : Medical
Languages : en
Pages : 368
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Book Description
A guide to applying the power of modern simulation tools to better drug design Biomolecular Simulations in Structure-based Drug Discovery offers an up-to-date and comprehensive review of modern simulation tools and their applications in real-life drug discovery, for better and quicker results in structure-based drug design. The authors describe common tools used in the biomolecular simulation of drugs and their targets and offer an analysis of the accuracy of the predictions. They also show how to integrate modeling with other experimental data. Filled with numerous case studies from different therapeutic fields, the book helps professionals to quickly adopt these new methods for their current projects. Experts from the pharmaceutical industry and academic institutions present real-life examples for important target classes such as GPCRs, ion channels and amyloids as well as for common challenges in structure-based drug discovery. Biomolecular Simulations in Structure-based Drug Discovery is an important resource that: -Contains a review of the current generation of biomolecular simulation tools that have the robustness and speed that allows them to be used as routine tools by non-specialists -Includes information on the novel methods and strategies for the modeling of drug-target interactions within the framework of real-life drug discovery and development -Offers numerous illustrative case studies from a wide-range of therapeutic fields -Presents an application-oriented reference that is ideal for those working in the various fields Written for medicinal chemists, professionals in the pharmaceutical industry, and pharmaceutical chemists, Biomolecular Simulations in Structure-based Drug Discovery is a comprehensive resource to modern simulation tools that complement and have the potential to complement or replace laboratory assays for better results in drug design.
Author: Haian Fu
Publisher: Cambridge University Press
ISBN: 1107377587
Category : Science
Languages : en
Pages : 359
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Book Description
Advances in chemistry, biology and genomics coupled with laboratory automation and computational technologies have led to the rapid emergence of the multidisciplinary field of chemical genomics. This edited text, with contributions from experts in the field, discusses the new techniques and applications that help further the study of chemical genomics. The beginning chapters provide an overview of the basic principles of chemical biology and chemical genomics. This is followed by a technical section that describes the sources of small-molecule chemicals; the basics of high-throughput screening technologies; and various bioassays for biochemical-, cellular- and organism-based screens. The final chapters connect the chemical genomics field with personalized medicine and the druggable genome for future discovery of new therapeutics. This book will be valuable to researchers, professionals and graduate students in many fields, including biology, biomedicine and chemistry.
Author: Shashank Kumar
Publisher: Springer
ISBN: 9811369208
Category : Science
Languages : en
Pages : 575
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Book Description
Phytochemistry is the branch of science that deals with the study of plant-derived chemicals or compounds, which are also known as phytochemicals or plant-derived secondary metabolites. Plants are known to produce phytochemicals that are essential for their growth and reproduction, as they protect them from insects, pathogens, and herbivores. Some of the major groups of plant-derived secondary metabolites are phenolics, flavonoids, terpenoids, alkaloids, tannin etc. Plant-derived phytochemicals are pharmacologically active and have the potential to cure various human diseases and disorders. Natural plant products have been known for their medicinal properties for untold years, and form the basis of several medicinal systems such as Chinese, Unani, and Ayurvedic Medicine. This book offers an essential introduction to phytochemicals and their synthetic analogues. It discusses various in silico approaches used to identify pharmacologically active phytochemicals and their biological activities, as well as in vitro and in vivo models/assays that have been utilized for the pharmacological profiling of plant-derived products to combat cancer, diabetes, cardiovascular diseases and neurological disorders. The intended audience includes upper-level undergraduate and graduate students; researchers and scientists from the pharmaceutical/food chemistry/nutrition sciences/biochemistry, and clinical biochemistry fields; and medical students. Sharing the latest findings, the book will familiarize these readers with the concepts, chemistry, and tremendous potential of phytochemistry.
Author: Mithun Rudrapal
Publisher: John Wiley & Sons
ISBN: 1394249160
Category : Science
Languages : en
Pages : 580
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Book Description
Comprehensive resource covering computational tools and techniques for the development of cost-effective drugs to combat diseases, with specific disease examples Computational Methods for Rational Drug Design covers the tools and techniques of drug design with applications to the discovery of small molecule-based therapeutics, detailing methodologies and practical applications and addressing the challenges of techniques like AI/ML and drug design for unknown receptor structures. Divided into 23 chapters, the contributors address various cutting-edge areas of therapeutic importance such as neurodegenerative disorders, cancer, multi-drug resistant bacterial infections, inflammatory diseases, and viral infections. Edited by a highly qualified academic with significant research contributions to the field, Computational Methods for Rational Drug Design explores topics including: Computer-assisted methods and tools for structure- and ligand-based drug design, virtual screening and lead discovery, and ADMET and physicochemical assessments In silico and pharmacophore modeling, fragment-based design, de novo drug design and scaffold hopping, network-based methods and drug discovery Rational design of natural products, peptides, enzyme inhibitors, drugs for neurodegenerative disorders, anti-inflammatory therapeutics, antibacterials for multi-drug resistant infections, and antiviral and anticancer therapeutics Protac and protide strategies in drug design, intrinsically disordered proteins (IDPs) in drug discovery and lung cancer treatment through ALK receptor-targeted drug metabolism and pharmacokinetics Helping readers seamlessly navigate the challenges of drug design, Computational Methods for Rational Drug Design is an essential reference for pharmaceutical and medicinal chemists, biochemists, pharmacologists, and phytochemists, along with molecular modeling and computational drug discovery professionals.
