Multi Scale Approaches In Drug Discovery

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Multi Scale Approaches In Drug Discovery

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Author : Alejandro Speck-Planche
language : en
Publisher: Elsevier
Release Date : 2017-02-14

Multi Scale Approaches In Drug Discovery written by Alejandro Speck-Planche and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-02-14 with Science categories.

Drug discovery is an expensive, time-consuming process and the modern drug discovery community is constantly challenged not only with discovering novel bioactive agents to combat resistance from known diseases and fight against new ones, but to do so in a way that is economically effective. Advances in both experimental and theoretical/computational methods envisage that the greatest challenges in drug discovery can be most successfully addressed by using a multi-scale approach, drawing on the specialties of a whole host of different disciplines. Multi-Scale Approaches to Drug Discovery furnishes chemists with the detail they need to identify drug leads with the highest potential before isolating and synthesizing them to produce effective drugs with greater swiftness than classical methods may allow. This significantly speeds up the search for more efficient therapeutic agents. After an introduction to multi-scale approaches outlining the need for and benefits of their use, the book goes on to explore a range of useful techniques and research areas, and their potential applications to this process. Profiling drug binding by thermodynamics, machine learning for predicting enzyme sub-classes, and multitasking models for computer-aided design and virtual compound screening are discussed, before the book goes on to review Alkaloid Menispermaceae leads, natural chemotherapeutic agents and methods for speeding up the design and virtual screening of therapeutic peptides. Flavonoids as multi-target compounds are then explored, before the book concludes with a review of Quasi-SMILES as a novel tool. Collecting together reviews and original research contributions written by leading experts in the field, Multi-Scale Approaches to Drug Discovery highlights cutting-edge approaches and practical examples of their implementation for those involved in the drug discovery process at many different levels. Using the combined knowledge of medicinal, computational, pharmaceutical and bio- chemists, it aims to support growth in the multi-scale approach to promote greater success in the development of new drugs. - Offers practical guidance on ways to implement multiscale approaches for increased efficiency in drug discovery - Draws on the experience of a highly skilled team of authors under the editorial guidance of one of the field's leading experts - Includes cutting-edge techniques at the forefront of medicinal chemistry and drug discovery optimization

Multiscale Modeling For Process Safety Applications

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Author : Arnab Chakrabarty
language : en
Publisher: Butterworth-Heinemann
Release Date : 2015-11-29

Multiscale Modeling For Process Safety Applications written by Arnab Chakrabarty and has been published by Butterworth-Heinemann this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-11-29 with Technology & Engineering categories.

Multiscale Modeling for Process Safety Applications is a new reference demonstrating the implementation of multiscale modeling techniques on process safety applications. It is a valuable resource for readers interested in theoretical simulations and/or computer simulations of hazardous scenarios. As multi-scale modeling is a computational technique for solving problems involving multiple scales, such as how a flammable vapor cloud might behave if ignited, this book provides information on the fundamental topics of toxic, fire, and air explosion modeling, as well as modeling jet and pool fires using computational fluid dynamics. The book goes on to cover nanomaterial toxicity, QPSR analysis on relation of chemical structure to flash point, molecular structure and burning velocity, first principle studies of reactive chemicals, water and air reactive chemicals, and dust explosions. Chemical and process safety professionals, as well as faculty and graduate researchers, will benefit from the detailed coverage provided in this book. - Provides the only comprehensive source addressing the use of multiscale modeling in the context of process safety - Bridges multiscale modeling with process safety, enabling the reader to understand mapping between problem detail and effective usage of resources - Presents an overall picture of addressing safety problems in all levels of modeling and the latest approaches to each in the field - Features worked out examples, case studies, and a question bank to aid understanding and involvement for the reader

Multi Scale Approaches In Drug Discovery

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Author : Alejandro Speck-Planche
language : en
Publisher: Elsevier
Release Date : 2017-03-07

Multi Scale Approaches In Drug Discovery written by Alejandro Speck-Planche and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-03-07 with Medical categories.

Drug discovery is an expensive, time-consuming process and the modern drug discovery community is constantly challenged not only with discovering novel bioactive agents to combat resistance from known diseases and fight against new ones, but to do so in a way that is economically effective. Advances in both experimental and theoretical/computational methods envisage that the greatest challenges in drug discovery can be most successfully addressed by using a multi-scale approach, drawing on the specialties of a whole host of different disciplines. Multi-Scale Approaches to Drug Discovery furnishes chemists with the detail they need to identify drug leads with the highest potential before isolating and synthesizing them to produce effective drugs with greater swiftness than classical methods may allow. This significantly speeds up the search for more efficient therapeutic agents. After an introduction to multi-scale approaches outlining the need for and benefits of their use, the book goes on to explore a range of useful techniques and research areas, and their potential applications to this process. Profiling drug binding by thermodynamics, machine learning for predicting enzyme sub-classes, and multitasking models for computer-aided design and virtual compound screening are discussed, before the book goes on to review Alkaloid Menispermaceae leads, natural chemotherapeutic agents and methods for speeding up the design and virtual screening of therapeutic peptides. Flavonoids as multi-target compounds are then explored, before the book concludes with a review of Quasi-SMILES as a novel tool. Collecting together reviews and original research contributions written by leading experts in the field, Multi-Scale Approaches to Drug Discovery highlights cutting-edge approaches and practical examples of their implementation for those involved in the drug discovery process at many different levels. Using the combined knowledge of medicinal, computational, pharmaceutical and bio- chemists, it aims to support growth in the multi-scale approach to promote greater success in the development of new drugs.

Modelling And Computational Approaches For Multi Scale Phenomena In Cancer Research From Cancer Evolution To Cancer Treatment

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Author : Raluca Eftimie
language : en
Publisher: World Scientific
Release Date : 2024-11-12

Modelling And Computational Approaches For Multi Scale Phenomena In Cancer Research From Cancer Evolution To Cancer Treatment written by Raluca Eftimie and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-11-12 with Mathematics categories.

Cancer development and progression is the result of biological phenomena that occur across multiple temporal and spatial scales. Recent years have seen a flurry of multi-scale mathematical models developed to generate and test new biological hypotheses related to cancer development, progression, and various treatment approaches. This has led to the development of new computational and analytical approaches aimed at investigating these multi-scale models.This review volume summarises the state of the art related to the modelling, experimental investigation, and data assimilation of multi-scale phenomena during cancer development, evolution, and treatment, as well as the computational and analytical investigation of the multi-scale models developed to reproduce the biological phenomena. The book also identifies the experimental and theoretical open problems that will have to be addressed in the near future in order to advance this field. Modelling and Computational Approaches for Multi-Scale Phenomena in Cancer Research is an excellent resource for both early career and advanced researchers.

Revolutionizing Drug Discovery Cutting Edge Computational Techniques

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Author :
language : en
Publisher: Academic Press
Release Date : 2025-04-03

Revolutionizing Drug Discovery Cutting Edge Computational Techniques written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-04-03 with Medical categories.

Revolutionizing Drug Discovery: Cutting-Edge Computational Techniques, Volume 103 is an essential guide for professionals, researchers, and students in the pharmaceutical and biotech industries, providing an in-depth look at how computational methods transform drug development. Chapters in this new release include Innovative Computational Approaches in Drug Discovery and Design, Advanced Molecular Modeling of Proteins: Methods, Breakthroughs, and Future Prospects, Predictive Cavity and Binding Site Identification: Techniques and Applications, ADMET Tools in the Digital Era: Applications and Limitations, Essential Database Resources for Modern Drug Discovery, Deep Learning for Drug Design and Development, and much more.Other sections cover Molecular Docking and Structure-Based Drug Design: From Theory to Practice, Molecular Dynamics Simulations: Insights into Protein and Protein-Ligand Interactions, Targeting Disease: Computational Approaches for Drug Target Identification, High-throughput computational Screening for Lead Discovery and Development, Harnessing Machine Learning for Rational Drug Design, Identifying Novel Drug Targets with Computational Precision, Computational Exploration of Viral Cell Membrane Structures for Identifying Novel Therapeutic Target, and many more interesting topics. - Offers expert insights from leading authorities on computational techniques in drug discovery, ensuring readers gain accurate, cutting-edge knowledge - Includes illustrative graphics and case studies to enhance comprehension and engagement for readers across disciplines - Provides forward-looking perspectives on the role of computational methods in drug development, highlighting both current advancements and future trends

Systems Biology In Cancer Research And Drug Discovery

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Author : Asfar S Azmi
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-09-29

Systems Biology In Cancer Research And Drug Discovery written by Asfar S Azmi and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-09-29 with Medical categories.

Systems Biology in Cancer Research and Drug Discovery provides a unique collection of chapters, by world-class researchers, describing the use of integrated systems biology and network modeling in the cancer field where traditional tools have failed to deliver expected promise. This book touches four applications/aspects of systems biology (i) in understanding aberrant signaling in cancer (ii) in identifying biomarkers and prognostic markers especially focused on angiogenesis pathways (iii) in unwinding microRNAs complexity and (iv) in anticancer drug discovery and in clinical trial design. This book reviews the state-of-the-art knowledge and touches upon cutting edge newer and improved applications especially in the area of network modeling. It is aimed at an audience ranging from students, academics, basic researcher and clinicians in cancer research. This book is expected to benefit the field of translational cancer medicine by bridging the gap between basic researchers, computational biologists and clinicians who have one ultimate goal and that is to defeat cancer.

Drug Discovery And Development

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Author : Ramarao Poduri
language : en
Publisher: Springer Nature
Release Date : 2021-02-15

Drug Discovery And Development written by Ramarao Poduri and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-02-15 with Medical categories.

This book describes the processes that are involved in the development of new drugs. The authors discuss the history, role of natural products and concept of receptor interactions with regard to the initial stages of drug discovery. In a single, highly readable volume, it outlines the basics of pharmacological screening, drug target identification, and genetics involved in early drug discovery. The final chapters introduce readers to stem therapeutics, pharmacokinetics, pharmacovigilance, and toxicological testing. Given its scope, the book will enable research scholars, professionals and young scientists to understand the key fundamentals of drug discovery, including stereochemistry, pharmacokinetics, clinical trials, statistics and toxicology.

Polypharmacology

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Author : Zhiguo Wang
language : en
Publisher: Springer Nature
Release Date : 2022-08-01

Polypharmacology written by Zhiguo Wang and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-08-01 with Medical categories.

There is a growing interest in unmet needs for the development of a new discipline in drug discovery and in university education on polypharmacology. However, there has not been a book with the comprehensive compilation of basic knowledge and advanced methodology that is needed. This book aims to meet the needs making Polypharmacology a new sub-discipline of Pharmacology, not only being a hot area of pharmacological research and education but also a new paradigm for drug discovery. It contains the contents covering the entire scope of Polypharmacology including systemic in-depth exposition of basic knowledge, novel concepts, innovative technologies, and translational and clinical applications by showcasing state-of-the-art strategies and step-by-step instructions of cutting-edge methods. The contents of this book targets broad readerships including scientists in pharmacology research and drug development, and university teachers and graduates in medical school or school of pharmacy.

Handbook Of Biomarkers And Precision Medicine

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Author : Claudio Carini
language : en
Publisher: CRC Press
Release Date : 2019-04-16

Handbook Of Biomarkers And Precision Medicine written by Claudio Carini and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-04-16 with Medical categories.

"The field of Biomarkers and Precision Medicine in drug development is rapidly evolving and this book presents a snapshot of exciting new approaches. By presenting a wide range of biomarker applications, discussed by knowledgeable and experienced scientists, readers will develop an appreciation of the scope and breadth of biomarker knowledge and find examples that will help them in their own work." -Maria Freire, Foundation for the National Institutes of Health Handbook of Biomarkers and Precision Medicine provides comprehensive insights into biomarker discovery and development which has driven the new era of Precision Medicine. A wide variety of renowned experts from government, academia, teaching hospitals, biotechnology and pharmaceutical companies share best practices, examples and exciting new developments. The handbook aims to provide in-depth knowledge to research scientists, students and decision makers engaged in Biomarker and Precision Medicine-centric drug development. Features: Detailed insights into biomarker discovery, validation and diagnostic development with implementation strategies Lessons-learned from successful Precision Medicine case studies A variety of exciting and emerging biomarker technologies The next frontiers and future challenges of biomarkers in Precision Medicine Claudio Carini, Mark Fidock and Alain van Gool are internationally recognized as scientific leaders in Biomarkers and Precision Medicine. They have worked for decades in academia and pharmaceutical industry in EU, USA and Asia. Currently, Dr. Carini is Honorary Faculty at Kings’s College School of Medicine, London, UK. Dr. Fidock is Vice President of Precision Medicine Laboratories at AstraZeneca, Cambridge, UK. Prof.dr. van Gool is Head Translational Metabolic Laboratory at Radboud university medical school, Nijmegen, NL.

Handbook Of Lung Targeted Drug Delivery Systems

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Author : Yashwant Pathak
language : en
Publisher: CRC Press
Release Date : 2021-10-17

Handbook Of Lung Targeted Drug Delivery Systems written by Yashwant Pathak and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-10-17 with Medical categories.

Handbook of Lung Targeted Drug Delivery Systems: Recent Trends and Clinical Evidences covers every aspect of the drug delivery to lungs, the physiology and pharmacology of the lung, modelling for lung delivery, drug devices focused on lung treatment, regulatory requirements, and recent trends in clinical applications. With the advent of nano sciences and significant development in the nano particulate drug delivery systems there has been a renewed interest in the lung as an absorption surface for various drugs. The emergence of the COVID-19 virus has brought lung and lung delivery systems into focus, this book covers new developments and research used to address the prevention and treatment of respiratory diseases. Written by well-known scientists with years of experience in the field this timely handbook is an excellent reference book for the scientists and industry professionals. Key Features: Focuses particularly on the chemistry, clinical pharmacology, and biological developments in this field of research. Presents comprehensive information on emerging nanotechnology applications in diagnosing and treating pulmonary diseases Explores drug devices focused on lung treatment, regulatory requirements, and recent trends in clinical applications Examines specific formulations targeted to pulmonary systems