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Multi Scale Approaches In Drug Discovery

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Multi Scale Approaches in Drug Discovery

Multi Scale Approaches in Drug Discovery Book
Author : Alejandro Speck-Planche
Publisher : Elsevier
Release : 2017-02-14
ISBN : 008101242X
Language : En, Es, Fr & De

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Book Description :

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 Approaches to Protein Modeling

Multiscale Approaches to Protein Modeling Book
Author : Andrzej Kolinski
Publisher : Springer Science & Business Media
Release : 2010-10-13
ISBN : 9781441968890
Language : En, Es, Fr & De

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Book Description :

The book gives a comprehensive review of the most advanced multiscale methods for protein structure prediction, computational studies of protein dynamics, folding mechanisms and macromolecular interactions. It approaches span a wide range of the levels of coarse-grained representations, various sampling techniques and variety of applications to biomedical and biophysical problems. This book is intended to be used as a reference book for those who are just beginning their adventure with biomacromolecular modeling but also as a valuable source of detailed information for those who are already experts in the field of biomacromolecular modeling and in related areas of computational biology or biophysics.

Drug Discovery and Development

Drug Discovery and Development Book
Author : Ramarao Poduri
Publisher : Springer Nature
Release : 2021-07-25
ISBN : 9811555346
Language : En, Es, Fr & De

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Book Description :

Download Drug Discovery and Development book written by Ramarao Poduri, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Machine Learning in Chemistry

Machine Learning in Chemistry Book
Author : Hugh M. Cartwright
Publisher : Royal Society of Chemistry
Release : 2020-07-15
ISBN : 1788017897
Language : En, Es, Fr & De

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Book Description :

Progress in the application of machine learning (ML) to the physical and life sciences has been rapid. A decade ago, the method was mainly of interest to those in computer science departments, but more recently ML tools have been developed that show significant potential across wide areas of science. There is a growing consensus that ML software, and related areas of artificial intelligence, may, in due course, become as fundamental to scientific research as computers themselves. Yet a perception remains that ML is obscure or esoteric, that only computer scientists can really understand it, and that few meaningful applications in scientific research exist. This book challenges that view. With contributions from leading research groups, it presents in-depth examples to illustrate how ML can be applied to real chemical problems. Through these examples, the reader can both gain a feel for what ML can and cannot (so far) achieve, and also identify characteristics that might make a problem in physical science amenable to a ML approach. This text is a valuable resource for scientists who are intrigued by the power of machine learning and want to learn more about how it can be applied in their own field.

Handbook of Biomarkers and Precision Medicine

Handbook of Biomarkers and Precision Medicine Book
Author : Claudio Carini,Mark Fidock,Alain van Gool
Publisher : CRC Press
Release : 2019-04-16
ISBN : 0429574622
Language : En, Es, Fr & De

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Book Description :

"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.

Physico Chemical and Computational Approaches to Drug Discovery

Physico Chemical and Computational Approaches to Drug Discovery Book
Author : F. Javier Luque,Xavier Barril
Publisher : Royal Society of Chemistry
Release : 2012
ISBN : 1849733538
Language : En, Es, Fr & De

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Book Description :

Provides an updated view of the current challenges faced by computational tools to decipher the basis of ligand-receptor interaction and modeling of biomolecular systems and drug discovery.

Multiscale Approach to Assess Forest Vulnerability

Multiscale Approach to Assess Forest Vulnerability Book
Author : Giovanna Battipaglia,Veronica De Micco,Andreas Rigling
Publisher : Frontiers Media SA
Release : 2020-07-14
ISBN : 288963860X
Language : En, Es, Fr & De

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Book Description :

Download Multiscale Approach to Assess Forest Vulnerability book written by Giovanna Battipaglia,Veronica De Micco,Andreas Rigling, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Multiscale Entropy Approaches and Their Applications

Multiscale Entropy Approaches and Their Applications Book
Author : Anne Humeau-Heurtier
Publisher : MDPI
Release : 2020-11-06
ISBN : 3039433407
Language : En, Es, Fr & De

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Book Description :

Multiscale entropy (MSE) measures to evaluate the complexity of time series by taking into account the multiple time scales in physical systems were proposed in the early 2000s. Since then, these approaches have received a great deal of attention and have been used in a wide range of applications. Multivariate approaches have also been developed. The algorithms for an MSE approach are composed of two main steps: (i) a coarse-graining procedure to represent the system’s dynamics on different scales and (ii) the entropy computation for the original signal and for the coarse-grained time series to evaluate the irregularity for each scale. Moreover, different entropy measures have been associated with the coarse-graining approach, each one having its advantages and drawbacks. In this Special Issue, we gathered 24 papers focusing on either the theory or applications of MSE approaches. These papers can be divided into two groups: papers that propose new developments in entropy-based measures or improve the understanding of existing ones (9 papers) and papers that propose new applications of existing entropy-based measures (14 papers). Moreover, one paper presents a review of cross-entropy methods and their multiscale approaches.

Genetically Modified Crops in Asia Pacific

Genetically Modified Crops in Asia Pacific Book
Author : Mao Chen,G Gujar,Y Andi Trisyono
Publisher : CSIRO PUBLISHING
Release : 2021-02-01
ISBN : 1486310915
Language : En, Es, Fr & De

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Book Description :

Meeting future food needs without compromising environmental integrity is a central challenge for agriculture globally but especially for the Asia Pacific region – where 60% of the global population, including some of the world’s poorest, live on only 30% of the land mass. To guarantee the food security of this and other regions, growers worldwide are rapidly adopting genetically modified (GM) crops as the forerunner to protect against many biotic and abiotic stresses. Asia Pacific countries play an important role in this, with India, China and Pakistan appearing in the top 10 countries with acreage of GM crops, primarily devoted to Bt cotton. Genetically Modified Crops in Asia Pacific discusses the progress of GM crop adoption across the Asia Pacific region over the past two decades, including research, development, adoption and sustainability, as well as the cultivation of insect resistant Bt brinjal, drought-tolerant sugarcane, late blight resistant potato and biotech rice more specific to this region. Regulatory efforts of the Asia Pacific member nations to ensure the safety of GM crops to both humans and the environment are also outlined to provide impetus in other countries initiating biotech crops. The authors also probe into some aspects of gene editing and nanobiotechnology to expand the scope into next generation GM crops, including the potential to grow crops in acidic soil, reduce methane production, remove poisonous elements from plants and improve overall nutritional quality. Genetically Modified Crops in Asia Pacific provides a comprehensive reference not only for academics, researchers and private sectors in crop systems but also policy makers in the Asia Pacific region. Beyond this region, readers will benefit from understanding how GM crops have been integrated into many different countries and, in particular, the effects of the take-up of GM cropping systems by farmers with different socioeconomic backgrounds.

Systems Biomedicine

Systems Biomedicine Book
Author : Edison T. Liu,Douglas A. Lauffenburger
Publisher : Academic Press
Release : 2009-09-17
ISBN : 9780080919836
Language : En, Es, Fr & De

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Book Description :

Systems biology is a critical emerging field that quantifies and annotates the complexity of biological systems in order to construct algorithmic models to predict outcomes from component input. Applications in medicine are revolutionizing our understanding of biological processes and systems. Systems Biomedicine is organized around foundations, computational modeling, network biology, and integrative biology, with the extension of examples from human biology and pharmacology, to focus on the applications of systems approaches to medical problems. An integrative approach to the underlying genomic, proteomic, and computational biology principles provides researchers with guidance in the use of qualitative systems and hypothesis generators. To reflect the highly interdisciplinary nature of the field, careful detail has been extended to ensure explanations of complex mathematical and biological principles are clear with minimum technical jargon. Organized to reflect the important distinguishing characteristics of systems strategies in experimental biology and medicine Provides precise and comprehensive measurement tools for constructing a model of the system and tools for defining complexity as an experimental dependent variable Includes a thorough discussion of the applications of quantitative principles to biomedical problems

Complexity Explained

Complexity Explained Book
Author : Peter Erdi
Publisher : Springer Science & Business Media
Release : 2007-11-09
ISBN : 3540357785
Language : En, Es, Fr & De

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Book Description :

This book explains why complex systems research is important in understanding the structure, function and dynamics of complex natural and social phenomena. It illuminates how complex collective behavior emerges from the parts of a system, due to the interaction between the system and its environment. Readers will learn the basic concepts and methods of complex system research. The book is not highly technical mathematically, but teaches and uses the basic mathematical notions of dynamical system theory, making the book useful for students of science majors and graduate courses.

Multiscale Cancer Modeling

Multiscale Cancer Modeling Book
Author : Thomas S. Deisboeck,Georgios S. Stamatakos
Publisher : CRC Press
Release : 2010-12-08
ISBN : 9781439814420
Language : En, Es, Fr & De

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Book Description :

Cancer is a complex disease process that spans multiple scales in space and time. Driven by cutting-edge mathematical and computational techniques, in silico biology provides powerful tools to investigate the mechanistic relationships of genes, cells, and tissues. It enables the creation of experimentally testable hypotheses, the integration of data across scales, and the prediction of tumor progression and treatment outcome (in silico oncology). Drawing on an interdisciplinary group of distinguished international experts, Multiscale Cancer Modeling discusses the scientific and technical expertise necessary to conduct innovative cancer modeling research across scales. It presents contributions from some of the top in silico modeling groups in the United States and Europe. The ultimate goal of multiscale modeling and simulation approaches is their use in clinical practice, such as supporting patient-specific treatment optimization. This volume covers state-of-the-art methods of multiscale cancer modeling and addresses the field’s potential as well as future challenges. It encourages collaborations among researchers in various disciplines to achieve breakthroughs in cancer modeling.

Computational Models of Brain and Behavior

Computational Models of Brain and Behavior Book
Author : Ahmed A. Moustafa
Publisher : John Wiley & Sons
Release : 2017-09-18
ISBN : 1119159180
Language : En, Es, Fr & De

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Book Description :

A comprehensive Introduction to the world of brain and behavior computational models This book provides a broad collection of articles covering different aspects of computational modeling efforts in psychology and neuroscience. Specifically, it discusses models that span different brain regions (hippocampus, amygdala, basal ganglia, visual cortex), different species (humans, rats, fruit flies), and different modeling methods (neural network, Bayesian, reinforcement learning, data fitting, and Hodgkin-Huxley models, among others). Computational Models of Brain and Behavior is divided into four sections: (a) Models of brain disorders; (b) Neural models of behavioral processes; (c) Models of neural processes, brain regions and neurotransmitters, and (d) Neural modeling approaches. It provides in-depth coverage of models of psychiatric disorders, including depression, posttraumatic stress disorder (PTSD), schizophrenia, and dyslexia; models of neurological disorders, including Alzheimer’s disease, Parkinson’s disease, and epilepsy; early sensory and perceptual processes; models of olfaction; higher/systems level models and low-level models; Pavlovian and instrumental conditioning; linking information theory to neurobiology; and more. Covers computational approximations to intellectual disability in down syndrome Discusses computational models of pharmacological and immunological treatment in Alzheimer's disease Examines neural circuit models of serotonergic system (from microcircuits to cognition) Educates on information theory, memory, prediction, and timing in associative learning Computational Models of Brain and Behavior is written for advanced undergraduate, Master's and PhD-level students—as well as researchers involved in computational neuroscience modeling research.

Systems Biology in Cancer Research and Drug Discovery

Systems Biology in Cancer Research and Drug Discovery Book
Author : Asfar S Azmi
Publisher : Springer Science & Business Media
Release : 2012-09-29
ISBN : 9400748191
Language : En, Es, Fr & De

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Book Description :

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.

Guanine Quartets

Guanine Quartets Book
Author : Lea Spindler,Wolfgang Fritzsche
Publisher : Royal Society of Chemistry
Release : 2012-11-13
ISBN : 1849736952
Language : En, Es, Fr & De

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Book Description :

Guanosine and its derivatives have a high potential for self-recognition and self-assembly, as well as the recognition ability for other biologically important molecules. This book explores in detail these properties with the goal of increasing knowledge of the basic principles of guanosine-assembly, synthesis of new optimised materials and exploration of their electronic and optical properties. Following the work of COST Action MP0802, the aim is to design novel reproducible and well ordered supramolecular structures to serve as molecular-scale architectures for new hybrid molecular electronics. Coverage includes synthesis, characterisation and optimisation, theoretical modelling and prediction, biochemical and biorecognition properties and applications in nanotechnology especially in molecular electronics. Appealing to researchers working in the field ranging from chemists, biologists and material scientists, this title will be a welcome addition to the inter-disciplinary literature providing direction for future research and ideas for industrial applications.

Chemogenomics in Drug Discovery

Chemogenomics in Drug Discovery Book
Author : Hugo Kubinyi,Gerhard Müller
Publisher : John Wiley & Sons
Release : 2006-03-06
ISBN : 3527604022
Language : En, Es, Fr & De

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Book Description :

Chemogenomics brings together the most powerful concepts in modern chemistry and biology, linking combinatorial chemistry with genomics and proteomics. This first reference devoted to the topic covers all stages of the early drug discovery process, from target selection to compound library and lead design. With the combined expertise of 20 research groups from academia and leading pharmaceutical companies, this is a must-have for every drug developer and medicinal chemist applying the powerful methods of chemogenomics to speed up the drug discovery process.

Programs and Services

Programs and Services Book
Author : National Library of Medicine (U.S.)
Publisher : Unknown
Release : 2006
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Programs and Services book written by National Library of Medicine (U.S.), available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Computational and Experimental Approaches in Multi target Pharmacology

Computational and Experimental Approaches in Multi target Pharmacology Book
Author : Thomas J. Anastasio
Publisher : Frontiers Media SA
Release : 2017-08-24
ISBN : 2889452522
Language : En, Es, Fr & De

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Book Description :

The next frontier in pharmacology is the development of multi-target strategies in which pathological processes are controlled by pharmacologically manipulating them at many different points at once. Designing multi-target strategies will require deep understanding of the complex physiology that underlies pathological processes. It will also require the development of single drugs with multiple targets, or combinations of drugs with compatible pharmacokinetics that work synergistically to maximize desirable effects while minimizing unwanted side effects. This e-Book contains ten original articles, each addressing a different aspect of this challenge. Together they open new perspectives and show the way forward in the development of multi-target therapeutics.

Biosimulation in Drug Development

Biosimulation in Drug Development Book
Author : Martin Bertau,Erik Mosekilde,Hans V. Westerhoff
Publisher : John Wiley & Sons
Release : 2007-11-28
ISBN : 9783527316991
Language : En, Es, Fr & De

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Book Description :

This first comprehensive survey to cover all pharmaceutically relevant topics provides a comprehensive introduction to this novel and revolutionary tool, presenting both concepts and application examples of biosimulated cells, organs and organisms. Following an introduction to the role of biosimulation in drug development, the authors go on to discuss the simulation of cells and tissues, as well as simulating drug action and effect. A further section is devoted to simulating networks and populations, and the whole is rounded off by a look at the potential for biosimulation in industrial drug development and for regulatory decisions. Part of the authors are members of the BioSim Network of Excellence that encompasses more than 40 academic institutions, pharmaceutical companies and regulatory authorities dealing with drug development; other contributors come from industry, resulting in a cross-disciplinary expert reference.

Multiscale Modeling From Macromolecules to Cell Opportunities and Challenges of Biomolecular Simulations

Multiscale Modeling From Macromolecules to Cell  Opportunities and Challenges of Biomolecular Simulations Book
Author : Valentina Tozzini,Giulia Palermo,Matteo Dal Peraro,Alexandre M. J. J. Bonvin,Rommie E. Amaro
Publisher : Frontiers Media SA
Release : 2020-10-27
ISBN : 2889661091
Language : En, Es, Fr & De

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Book Description :

Download Multiscale Modeling From Macromolecules to Cell Opportunities and Challenges of Biomolecular Simulations book written by Valentina Tozzini,Giulia Palermo,Matteo Dal Peraro,Alexandre M. J. J. Bonvin,Rommie E. Amaro, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.