Download or read book Computational Approaches for Identifying Drugs Against Alzheimer s Disease written by Radha Mahendran and published by diplom.de. This book was released on 2017-03-23 with total page 68 pages. Available in PDF, EPUB and Kindle. Book excerpt: Alzheimer’s disease is the most common form of dementia which is incurable. Although some kinds of memory loss are normal during aging, these are not severe enough to interfere with the level of function. ß-Secretase is an important protease in the pathogenesis of Alzheimer’s disease. Some statine-based peptidomimetics show inhibitory activities to the ß-secretase. To explore the inhibitory mechanism, molecular docking and three-dimensional quantitative structure-activity relationship (3D-QSAR) studies on these analogues were performed. Quantitative structure-activity relationship (QSAR) modeling pertains to the construction of predictive models of biological activities as a function of structural and molecular information of a compound library. The concept of QSAR has typically been used for drug discovery and development and has gained wide applicability for correlating molecular information with not only biological activities but also with other physicochemical properties, which has therefore been termed quantitative structure-property relationship (QSPR). In this study, 3D QSAR and pharmacophore mapping studies were carried out using Accelrys Discovery Studio 2.1. The best nine drugs were selected from the 16 ligands and pharmacophore features were generated.
Download or read book Computational Modeling of Drugs Against Alzheimer s Disease written by Kunal Roy and published by Springer Nature. This book was released on 2023-06-30 with total page 492 pages. Available in PDF, EPUB and Kindle. Book excerpt: This second edition volume expands on the previous edition with updated descriptions on different computational methods encompassing ligand-based, structure-based, and combined approaches with their recent applications in anti-Alzheimer drug design. Different background topics like recent advancements in research on the development of novel therapies and their implications in the treatment of Alzheimer’s Disease (AD) have also been covered for completeness. Special topics like basic information science methods for insight into neurodegenerative pathogenesis, drug repositioning and network pharmacology, and online tools to predict ADMET behavior with reference to anti-Alzheimer drug development have also been included. In the Neuromethods series style, chapter include the kind of detail and key advice from the specialists needed to get successful results in your laboratory. Cutting-edge and thorough, Computational Modeling of Drugs Against Alzheimer’s Disease, Second Edition is a valuable resource for all researchers and scientists interested in learning more about this important and developing field.
Download or read book Computational and Experimental Studies in Alzheimer s Disease written by Kunal Bhattacharya and published by CRC Press. This book was released on 2024-03-29 with total page 210 pages. Available in PDF, EPUB and Kindle. Book excerpt: This reference book compiles the recent advances in computational and experimental modelling to screen and manage Alzheimer’s disease. It covers basic etiopathology and various in vitro and in vivo strategies of disease intervention. The book discusses how computer-aided drug design approaches reduce costs and increase biological test efficiency. It reviews the screening for anti-Alzheimer drugs and biomarker analysis of disease inhibitors. The book also explores mechanistic aspects of neurodegeneration and the use of natural products as therapeutics for Alzheimer’s disease. Key features: Elaborates on the computational modelling of protein target inhibitors as anti-Alzheimer’s agents Explains the role of phytomolecules and natural products in Alzheimer’s therapy Reviews preclinical ways to assess drugs focusing on Alzheimer’s disease Covers biomarker analysis for Alzheimer’s disease Discusses the onset and progression of Alzheimer’s disease The book is meant for professionals, researchers, and students of neuroscience, psychology, and computational neurosciences.
Download or read book Drug Repurposing and Computational Drug Discovery written by Mithun Rudrapal and published by CRC Press. This book was released on 2023-10-27 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt: Drug repurposing is defined as identifying new pharmacological indications from old, existing, failed, investigational, already marketed, or FDA-approved drugs and prodrugs, and applying these new uses in the treatment of diseases other than the drug’s original intended therapeutic use. The application of computational techniques in discovery research not only helps in the development of drugs from leads or existing drug molecules but can also be useful for the repurposing of existing drug candidates. This new volume presents exciting recent advances in drug repurposing and computational approaches for the discovery and development of drugs against certain difficult-to-treat and life-threatening diseases. With contributions from a global team of experts (academicians, scientists, and researchers), it explores the sophisticated tools and techniques of drug repurposing and computational drug discovery. It delivers valuable information on computational techniques, tools, and databases being utilized for drug repurposing and for identifying the uses of existing drug candidates on different emerging or deadly diseases. Drug repurposing and computational approaches addressed in the book target the discovery and development of drugs for microbial infections (bacterial, fungal, viral, COVID-19), parasitic diseases and neglected tropical diseases (NTDs), malignant diseases (cancer), inflammatory diseases, cardiovascular disorders, diabetes, and aging and neurological (CNS) disorders. In addition, the challenges and regulatory issues encountered in drug repurposing and computational drug discovery programs are looked at, offering perspectives for future directions.
Download or read book Integrated Computational Drug Discovery Approaches for Neuropsychiatric Disorders written by Mengshi Zhou and published by . This book was released on 2020 with total page 199 pages. Available in PDF, EPUB and Kindle. Book excerpt: Neuropsychiatric disorders (NPDs) such as Alzheimer's disease (AD) lead to enormous societal burdens. Current treatments of NPDs have limitations, and the drug development process is at a standstill. In this dissertation, we proposed integrated computational approaches to facilitate NPDs drug discovery. First, we developed data-driven system approaches to identify FDA-approved drugs that may target NPDs-related genes. We developed a novel network-based model for drug-target interaction (DTI) prediction by preserving context-specific drug-side effect relationships. Our new network model improved DTI prediction comparing to the traditional similarity-based network model. Furthermore, we extended our model by modeling 855,904 phenotypic and genetic relationships among 24,600 biomedical entities and constructed a DTI prediction system (TargetPredict). Next, TargetPredict was used to identify the FDA-approved drugs that may target AD-associated genes. The AD drugs identified by TargetPredict were associated with lower risks of AD and dementia in electronic health record (EHR) data of 17 million patients over 65 years old. Second, we developed a phenome-driven computational drug repositioning approach to identify NPDs treatments without known NPDs-related genes. Our approach hypothesized that similar drugs treat the same diseases. We applied the approach to Drug addiction (DA), assuming that new treatments share similar phenotypes and common targets with drugs that cause or treat DA. Our method could prioritize FDA-approved and not-yet-approved DA drugs. The top-ranked DA drug candidates may play a beneficial role regarding remission from dependence in 326,340 opioid-dependent patients' EHR data. The pathway-enrichment analysis supported this clinical observation. Third, we performed an EHRs-based retrospective case-control study of 56 million adults (age ≥ 18 years) to study the relationships between tumor necrosis factor (TNF)-mediated systemic inflammation and AD, and the potential of using anti-TNF drugs as AD treatments. We found the co-morbid inflammatory disease involving TNF was associated with an increased risk of AD, and this could be mitigated from the treatment of a TNF blocking agent. In conclusion, our studies, including computational drug target prediction, drug repositioning, and retrospective clinical corroboration, can rapidly identify anti-NPDs drug candidates. Those drug candidates will allow biomedical researchers to conduct hypothesis-driven functional studies in experimental models for NPDs.
Download or read book Computational Biology in Drug Discovery and Repurposing written by Rajani Sharma and published by CRC Press. This book was released on 2024-08-16 with total page 478 pages. Available in PDF, EPUB and Kindle. Book excerpt: This new book takes an in-depth look at the emerging and prospective field of computational biology and bioinformatics, which possesses the ability to analyze large accumulated biological data collected from sequence analysis of proteins and genes and cell population with an aim to make new predictions pertaining to drug discovery and new biology. The book explains the basic methodology associated with a bioinformatics and computational approach in drug designing. It then goes on to cover the implementation of computational programming, bioinformatics, pharmacophore modeling, biotechnological techniques, and pharmaceutical chemistry in designing drugs. The major advantage of intervention of computer language or programming is to cut down the number of steps and costs in the field of drug designing, reducing the repeating steps and saving time in screening the potent component for drug or vaccine designing. The book describes algorithms used for drug designing and the use of machine learning and AI in drug delivery and disease diagnosis, which are valuable in clinical decision-making. The implementation of robotics in different diseases like stroke, cancer, COVID-19, etc. is also addressed. Topics include machine learning, AI, databases in drug design, molecular docking, bioinformatics tools, target-based drug design, and immunoinformatics, chemoinformatics, and nanoinformatics in drug design. Drug repurposing in drug design in general as well as for specific diseases, including cancer, Alzheimer’s disease, tuberculosis, COVID-19, etc., is also addressed in depth.
Download or read book Handbook of Computational Neurodegeneration written by Panagiotis Vlamos and published by Springer Nature. This book was released on 2023-07-25 with total page 1031 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Handbook of Computational Neurodegeneration provides a comprehensive overview of the field and thus bridges the gap between standard textbooks of research on neurodegeneration and dispersed publications for specialists that have a narrowed focus on computational methods to study this complicated process. The handbook reviews the central issues and methodological approaches related to the field for which the reader pursues a thorough overview. It also conveys more advanced knowledge, thus serving both as an introductory text and as a starting point for an in-depth study of a specific area, as well as a quick reference source for the expert by reflecting the state of the art and future prospects. The book includes topics that are usually missing in standard textbooks and that are only marginally represented in the specific literature. The broad scope of this handbook is reflected by five major parts that facilitate an integration of computational concepts, methods and applications in the study of neurodegeneration. Each part is intended to stand on its own, giving an overview of the topic and the most important problems and approaches, which are supported by examples, practical applications, and proposed methodologies. The basic concepts and knowledge, standard procedures and methods are presented, as well as recent advances and new perspectives.
Download or read book Computational Approaches Drug Discovery and Design in Medicinal Chemistry and Bioinformatics written by Marco Tutone and published by . This book was released on 2021 with total page 387 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a collection of original research articles in the field of computer-aided drug design. It reports the use of current and validated computational approaches applied to drug discovery as well as the development of new computational tools to identify new and more potent drugs.
Download or read book Improving and Accelerating Therapeutic Development for Nervous System Disorders written by Institute of Medicine and published by National Academies Press. This book was released on 2014-02-06 with total page 107 pages. Available in PDF, EPUB and Kindle. Book excerpt: Improving and Accelerating Therapeutic Development for Nervous System Disorders is the summary of a workshop convened by the IOM Forum on Neuroscience and Nervous System Disorders to examine opportunities to accelerate early phases of drug development for nervous system drug discovery. Workshop participants discussed challenges in neuroscience research for enabling faster entry of potential treatments into first-in-human trials, explored how new and emerging tools and technologies may improve the efficiency of research, and considered mechanisms to facilitate a more effective and efficient development pipeline. There are several challenges to the current drug development pipeline for nervous system disorders. The fundamental etiology and pathophysiology of many nervous system disorders are unknown and the brain is inaccessible to study, making it difficult to develop accurate models. Patient heterogeneity is high, disease pathology can occur years to decades before becoming clinically apparent, and diagnostic and treatment biomarkers are lacking. In addition, the lack of validated targets, limitations related to the predictive validity of animal models - the extent to which the model predicts clinical efficacy - and regulatory barriers can also impede translation and drug development for nervous system disorders. Improving and Accelerating Therapeutic Development for Nervous System Disorders identifies avenues for moving directly from cellular models to human trials, minimizing the need for animal models to test efficacy, and discusses the potential benefits and risks of such an approach. This report is a timely discussion of opportunities to improve early drug development with a focus toward preclinical trials.
Download or read book Drug like Properties Concepts Structure Design and Methods written by Li Di and published by Elsevier. This book was released on 2010-07-26 with total page 549 pages. Available in PDF, EPUB and Kindle. Book excerpt: Of the thousands of novel compounds that a drug discovery project team invents and that bind to the therapeutic target, typically only a fraction of these have sufficient ADME/Tox properties to become a drug product. Understanding ADME/Tox is critical for all drug researchers, owing to its increasing importance in advancing high quality candidates to clinical studies and the processes of drug discovery. If the properties are weak, the candidate will have a high risk of failure or be less desirable as a drug product. This book is a tool and resource for scientists engaged in, or preparing for, the selection and optimization process. The authors describe how properties affect in vivo pharmacological activity and impact in vitro assays. Individual drug-like properties are discussed from a practical point of view, such as solubility, permeability and metabolic stability, with regard to fundamental understanding, applications of property data in drug discovery and examples of structural modifications that have achieved improved property performance. The authors also review various methods for the screening (high throughput), diagnosis (medium throughput) and in-depth (low throughput) analysis of drug properties. - Serves as an essential working handbook aimed at scientists and students in medicinal chemistry - Provides practical, step-by-step guidance on property fundamentals, effects, structure-property relationships, and structure modification strategies - Discusses improvements in pharmacokinetics from a practical chemist's standpoint
Download or read book Literature based Discovery written by Peter Bruza and published by Springer Science & Business Media. This book was released on 2008-08-17 with total page 200 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the first coherent book on literature-based discovery (LBD). LBD is an inherently multi-disciplinary enterprise. The aim of this volume is to plant a flag in the ground and inspire new researchers to the LBD challenge.
Download or read book Alzheimer s Disease Drug Development written by Jeffrey Cummings and published by Cambridge University Press. This book was released on 2022-03-31 with total page 575 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides a definitive overview of the complex ecosystem facilitating Alzheimer's Disease drug research and development. Demonstrates a drug's journey from in the lab, clinical trial testing, regulatory review, and marketing by pharmaceutical companies. Details the use of artificial intelligence, clinical trial management, and financing models.
Download or read book Computational Models of Brain and Behavior written by Ahmed A. Moustafa and published by John Wiley & Sons. This book was released on 2017-09-11 with total page 588 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Computer Aided Drug Design written by Dev Bukhsh Singh and published by Springer Nature. This book was released on 2020-10-09 with total page 308 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides up-to-date information on bioinformatics tools for the discovery and development of new drug molecules. It discusses a range of computational applications, including three-dimensional modeling of protein structures, protein-ligand docking, and molecular dynamics simulation of protein-ligand complexes for identifying desirable drug candidates. It also explores computational approaches for identifying potential drug targets and for pharmacophore modeling. Moreover, it presents structure- and ligand-based drug design tools to optimize known drugs and guide the design of new molecules. The book also describes methods for identifying small-molecule binding pockets in proteins, and summarizes the databases used to explore the essential properties of drugs, drug-like small molecules and their targets. In addition, the book highlights various tools to predict the absorption, distribution, metabolism, excretion (ADME) and toxicity (T) of potential drug candidates. Lastly, it reviews in silico tools that can facilitate vaccine design and discusses their limitations.
Download or read book Principles of Computational Modelling in Neuroscience written by David Sterratt and published by Cambridge University Press. This book was released on 2023-10-05 with total page 553 pages. Available in PDF, EPUB and Kindle. Book excerpt: Learn to use computational modelling techniques to understand the nervous system at all levels, from ion channels to networks.
Download or read book Computational Neuroanatomy written by Giorgio A. Ascoli and published by Springer Science & Business Media. This book was released on 2002-07-01 with total page 466 pages. Available in PDF, EPUB and Kindle. Book excerpt: In Computational Neuroanatomy: Principles and Methods, the path-breaking investigators who founded the field review the principles and key techniques available to begin the creation of anatomically accurate and complete models of the brain. Combining the vast, data-rich field of anatomy with the computational power of novel hardware, software, and computer graphics, these pioneering investigators lead the reader from the subcellular details of dendritic branching and firing to system-level assemblies and models.
Download or read book Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design written by Sanjeev Kumar Singh and published by Springer Nature. This book was released on 2021-02-02 with total page 334 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents various computer-aided drug discovery methods for the design and development of ligand and structure-based drug molecules. A wide variety of computational approaches are now being used in various stages of drug discovery and development, as well as in clinical studies. Yet, despite the rapid advances in computer software and hardware, combined with the exponential growth in the available biological information, there are many challenges that still need to be addressed, as this book shows. In turn, it shares valuable insights into receptor-ligand interactions in connection with various biological functions and human diseases. The book discusses a wide range of phylogenetic methods and highlights the applications of Molecular Dynamics Simulation in the drug discovery process. It also explores the application of quantum mechanics in order to provide better accuracy when calculating protein-ligand binding interactions and predicting binding affinities. In closing, the book provides illustrative descriptions of major challenges associated with computer-aided drug discovery for the development of therapeutic drugs. Given its scope, it offers a valuable asset for life sciences researchers, medicinal chemists and bioinformaticians looking for the latest information on computer-aided methodologies for drug development, together with their applications in drug discovery.
