Biomolecular Simulations In Structure Based Drug Discovery
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Biomolecular Simulations In Structure Based Drug Discovery
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Author : Francesco L. Gervasio
language : en
Publisher: John Wiley & Sons
Release Date : 2018-12-10
Biomolecular Simulations In Structure Based Drug Discovery written by Francesco L. Gervasio and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-12-10 with Medical categories.
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.
Biomolecular Simulations In Structure Based Drug Discovery
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Author : Francesco L. Gervasio
language : en
Publisher: John Wiley & Sons
Release Date : 2019-01-04
Biomolecular Simulations In Structure Based Drug Discovery written by Francesco L. Gervasio and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-01-04 with Medical categories.
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.
Drug Discovery And Development
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Author : Vishwanath Gaitonde
language : en
Publisher: BoD – Books on Demand
Release Date : 2020-03-11
Drug Discovery And Development written by Vishwanath Gaitonde and has been published by BoD – Books on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-03-11 with Medical categories.
The process of drug discovery and development is a complex multistage logistics project spanned over 10-15 years with an average budget exceeding 1 billion USD. Starting with target identification and synthesizing anywhere between 10k to 15k synthetic compounds to potentially obtain the final drug that reaches the market involves a complicated maze with multiple inter- and intra-operative fields. Topics described in this book emphasize the progresses in computational applications, pharmacokinetics advances, and molecular modeling developments. In addition the book also contains special topics describing target deorphaning in Mycobacterium tuberculosis, therapy treatment of some rare diseases, and developments in the pediatric drug discovery process.
Cheminformatics Qsar And Machine Learning Applications For Novel Drug Development
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Author : Kunal Roy
language : en
Publisher: Elsevier
Release Date : 2023-05-23
Cheminformatics Qsar And Machine Learning Applications For Novel Drug Development written by Kunal Roy and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-05-23 with Medical categories.
Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development aims at showcasing different structure-based, ligand-based, and machine learning tools currently used in drug design. It also highlights special topics of computational drug design together with the available tools and databases. The integrated presentation of chemometrics, cheminformatics, and machine learning methods under is one of the strengths of the book.The first part of the content is devoted to establishing the foundations of the area. Here recent trends in computational modeling of drugs are presented. Other topics present in this part include QSAR in medicinal chemistry, structure-based methods, chemoinformatics and chemometric approaches, and machine learning methods in drug design. The second part focuses on methods and case studies including molecular descriptors, molecular similarity, structure-based based screening, homology modeling in protein structure predictions, molecular docking, stability of drug receptor interactions, deep learning and support vector machine in drug design. The third part of the book is dedicated to special topics, including dedicated chapters on topics ranging from de design of green pharmaceuticals to computational toxicology. The final part is dedicated to present the available tools and databases, including QSAR databases, free tools and databases in ligand and structure-based drug design, and machine learning resources for drug design. The final chapters discuss different web servers used for identification of various drug candidates. - Presents chemometrics, cheminformatics and machine learning methods under a single reference - Showcases the different structure-based, ligand-based and machine learning tools currently used in drug design - Highlights special topics of computational drug design and available tools and databases
Structural Bioinformatics Applications In Preclinical Drug Discovery Process
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Author : C. Gopi Mohan
language : en
Publisher: Springer
Release Date : 2019-01-10
Structural Bioinformatics Applications In Preclinical Drug Discovery Process written by C. Gopi Mohan and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-01-10 with Science categories.
This book reviews the advances and challenges of structure-based drug design in the preclinical drug discovery process, addressing various diseases, including malaria, tuberculosis and cancer. Written by internationally recognized researchers, this edited book discusses how the application of the various in-silico techniques, such as molecular docking, virtual screening, pharmacophore modeling, molecular dynamics simulations, and residue interaction networks offers insights into pharmacologically active novel molecular entities. It presents a clear concept of the molecular mechanism of different drug targets and explores methods to help understand drug resistance. In addition, it includes chapters dedicated to natural-product- derived medicines, combinatorial drug discovery, the CryoEM technique for structure-based drug design and big data in drug discovery. The book offers an invaluable resource for graduate and postgraduate students, as well as forresearchers in academic and industrial laboratories working in the areas of chemoinformatics, medicinal and pharmaceutical chemistry and pharmacoinformatics.
Innovations In Biomolecular Modeling And Simulations
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Author : Tamar Schlick
language : en
Publisher: Royal Society of Chemistry
Release Date : 2012-05-24
Innovations In Biomolecular Modeling And Simulations written by Tamar Schlick and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-05-24 with Science categories.
The chemical and biological sciences face unprecedented opportunities in the 21st century. A confluence of factors from parallel universes - advances in experimental techniques in biomolecular structure determination, progress in theoretical modeling and simulation for large biological systems, and breakthroughs in computer technology - has opened new avenues of opportunity as never before. Now, experimental data can be interpreted and further analysed by modeling, and predictions from any approach can be tested and advanced through companion methodologies and technologies. This two volume set describes innovations in biomolecular modeling and simulation, in both the algorithmic and application fronts. With contributions from experts in the field, the books describe progress and innovation in areas including: simulation algorithms for dynamics and enhanced configurational sampling, force field development, implicit solvation models, coarse-grained models, quantum-mechanical simulations, protein folding, DNA polymerase mechanisms, nucleic acid complexes and simulations, RNA structure analysis and design and other important topics in structural biology modeling. The books are aimed at graduate students and experts in structural biology and chemistry and the emphasis is on reporting innovative new approaches rather than providing comprehensive reviews on each subject.
Biomolecular Simulations In Structure Based Drug Discovery
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Author : Francesco L. Gervasio
language : en
Publisher: Wiley-VCH
Release Date : 2019-01-28
Biomolecular Simulations In Structure Based Drug Discovery written by Francesco L. Gervasio and has been published by Wiley-VCH this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-01-28 with Medical categories.
Structure Based Drug Design
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Author : Marcelo A. Marti
language : en
Publisher: Springer Nature
Release Date : 2024-10-15
Structure Based Drug Design written by Marcelo A. Marti and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-10-15 with Medical categories.
This volume focuses on target-oriented approximations to drug discovery, including target selection, binding pocket detection, and current uses and variants of molecular dynamics and molecular docking. The primary audience is PhD and graduates working in the field of molecular biology, structural biology, pharmaceutical sciences.
Computational Pharmaceutics
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Author : Defang Ouyang
language : en
Publisher: John Wiley & Sons
Release Date : 2015-05-18
Computational Pharmaceutics written by Defang Ouyang and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-05-18 with Science categories.
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.
Text Book Of Computer Aided Drug Design
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Author : Valapa Anusha, Lalbihari Barik, Prashant Gupta, Dr Pichika Mallikarjuna Rao, Mak Kit-Kay
language : en
Publisher: Shashwat Publication
Release Date : 2025-05-30
Text Book Of Computer Aided Drug Design written by Valapa Anusha, Lalbihari Barik, Prashant Gupta, Dr Pichika Mallikarjuna Rao, Mak Kit-Kay and has been published by Shashwat Publication this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-05-30 with Fiction categories.
The Text Book of Computer Aided Drug Design is a comprehensive guide covering modern techniques used in computational drug discovery. It begins with an introduction to Computer Aided Drug Design (CADD), highlighting its history, fundamental principles, and wide-ranging applications. The book then delves into Quantitative Structure-Activity Relationships (QSAR), explaining basics, the evolution of QSAR methodologies, and the importance of physicochemical parameters like electronic, lipophilicity, and steric effects. Both experimental and theoretical approaches for parameter determination are detailed. Further, it elaborates on Hansch and Free Wilson analysis, deriving 2D-QSAR equations, and advanced 3D-QSAR approaches along with contour map interpretation. A dedicated section discusses the crucial role of molecular modeling and quantum mechanics in drug design. It contrasts global minimum energy conformations with bioactive conformations and thoroughly explains rigid, flexible, and extra-precision molecular docking techniques. The text also explores enzyme targets such as DHFR, HMG-CoA reductase, HIV protease, and cholinesterases, emphasizing the design of inhibitors. Another highlight is the prediction of ADMET properties essential for successful drug candidates. De novo drug design is explored with focus on receptor/enzyme interactions, cavity predictions, and fragment-based approaches. Techniques like homology modeling and generation of 3D protein structures are covered to support structure-based drug design. The final chapters are dedicated to pharmacophore mapping and virtual screening methods. Readers learn about pharmacophore identification, conformational search techniques, in silico drug design strategies, and both similarity-based and structure-based virtual screening approaches. Rich in theory and practical approaches, this book serves as an essential resource for pharmacy, medicinal chemistry, and computational biology students. It bridges fundamental concepts with advanced drug discovery techniques. It is ideal for both beginners seeking a strong foundation and researchers aiming for advanced applications. Comprehensive examples, models, and updated techniques make it highly relevant to current pharmaceutical research and industry needs.