Free Energy Calculations in Rational Drug Design PDF Download

Author: M. Rami Reddy
Publisher: Springer Science & Business Media
ISBN: 9780306466762
Category : Medical
Languages : en
Pages : 420

View

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

View

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

View

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 :

View

Book Description
"This book is about Free Energy Methods in Drug Discovery: Current State and Future Directions"--

Author: Patrick Bultinck
Publisher: CRC Press
ISBN: 0824758633
Category : Science
Languages : en
Pages : 829

View

Book Description
Observing computational chemistry's proven value to the introduction of new medicines, this reference offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than fifty pre-eminent scientists, Computational Medicinal Chemistry for Drug Discovery surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling responding to market demands in its selection and authoritative treatment of topics. The book examines molecular mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D structure generation, and hybrid methods.

Author: Donald G. Truhlar
Publisher: Springer Science & Business Media
ISBN: 1461214807
Category : Mathematics
Languages : en
Pages : 217

View

Book Description
Drug research and discovery are of critical importance in human health care. Computational approaches for drug lead discovery and optimization have proven successful in many recent research programs. These methods have grown in their effectiveness not only because of improved understanding of the basic science - the biological events and molecular interactions that define a target for therapeutic intervention - but also because of advances in algorithms, representations, and mathematical procedures for studying such processes. This volume surveys some of those advances. A broad landscape of high-profile topics in computer-assisted molecular design (CAMD) directed to drug design are included. Subject areas represented in the volume include receptor-based applications such as binding energy approximations, molecular docking, and de novo design; non-receptor-based applications such as molecular similarity; molecular dynamics simulations; solvation and partitioning of a solute between aqueous and nonpolar media; graph theory; non-linear multidimensional optimization, processing of information obtained from simulation studies, global optimization and search strategies, and performance enhancement through parallel computing.

Author: Abby L. Parrill
Publisher:
ISBN:
Category : Mathematics
Languages : en
Pages : 410

View

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: Kenneth M. Merz, Jr
Publisher: Cambridge University Press
ISBN: 1107717752
Category : Medical
Languages : en
Pages : 289

View

Book Description
Structure-based (SBDD) and ligand-based (LBDD) drug design are extremely important and active areas of research in both the academic and commercial realms. This book provides a complete snapshot of the field of computer-aided drug design and associated experimental approaches. Topics covered include X-ray crystallography, NMR, fragment-based drug design, free energy methods, docking and scoring, linear-scaling quantum calculations, QSAR, pharmacophore methods, computational ADME-Tox, and drug discovery case studies. A variety of authors from academic and commercial institutions all over the world have contributed to this book, which is illustrated with more than 200 images. This is the only book to cover the subject of structure and ligand-based drug design, and it provides the most up-to-date information on a wide range of topics for the practising computational chemist, medicinal chemist, or structural biologist. Professor Kenneth Merz has been selected as the recipient of the 2010 ACS Award for Computers in Chemical & Pharmaceutical Research that recognizes the advances he has made in the use of quantum mechanics to solve biological and drug discovery problems.

Author: Javier Luque
Publisher: Royal Society of Chemistry
ISBN: 1849733538
Category : Medical
Languages : en
Pages : 443

View

Book Description
This title covers a wide range of topics relevant to the development of drugs. It provides a comprehensive description of the major methodological strategies available for rational drug discovery.

Author: Francesco L. Gervasio
Publisher: John Wiley & Sons
ISBN: 3527342656
Category : Medical
Languages : en
Pages : 368

View

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.