DEVELOPMENT OF NOVEL COMPUTATIONAL METHODS FOR DRUG DISCOVERY AND REPURPOSING IN ONCOLOGIC DISEASES AND OTHER ILLNESSES PDF Download
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Author: Naiem Tony Issa
Publisher:
ISBN:
Category : Chemistry
Languages : en
Pages : 306
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Book Description
Targeting disease-related proteins is important for drug discovery, yet target-based method have not been fruitful. Bottlenecks involve: (1) establishing biologically valid drug- protein target associations, and (2) assessing the physiologic effects of those interactions at the systems level. Here we develop novel computational methods for overcoming these challenges. For the accurate prediction of drug-target interactions, we investigate the ability of two independent proteochemometric methods entitled R-TMFS and ES-Screen to prioritize known drug binders over decoys for diverse sets of protein targets. R-TMFS is a docking-based method that incorporates molecule shape and physicochemical properties, whereas ES-Screen is an electrostatics-driven method that accentuates the role of electrostatics in biomolecular recognition and binding kinetics. R-TMFS and ES-Screen are also used to predict previously un-reported kinase targets for the anti-hookworm medication mebendazole. Follow-up in vitro binding assays confirm mebendazole inhibition of multiple kinases such as ABL1, JAK2, JNK3, and RAF1, attesting to the repurposing potential of mebendazole for various cancers. For higher-order physiologic contextualization of drug-target signatures, we devised a computational platform named NET-TMFS that annotates drugs with biological endpoint effects including protein-protein interactions, signaling pathways, molecular functions, and disease effects. NET-TMFS recapitulated over 50 drug-disease, 100 drug-pathway, and drug-PPI associations established in the literature. NET-TMFS also predicted potential carcinogenic effects of the cholesterol-lowering drug ezetimibe, a phenomenon documented in clinical trials. In summary, we have developed novel computational methods for addressing major bottlenecks in the drug discovery process. We hope our methods will aid in finding effective therapeutics for many diseases with greater efficiency and lower costs.
Author: Naiem Tony Issa
Publisher:
ISBN:
Category : Chemistry
Languages : en
Pages : 306
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Book Description
Targeting disease-related proteins is important for drug discovery, yet target-based method have not been fruitful. Bottlenecks involve: (1) establishing biologically valid drug- protein target associations, and (2) assessing the physiologic effects of those interactions at the systems level. Here we develop novel computational methods for overcoming these challenges. For the accurate prediction of drug-target interactions, we investigate the ability of two independent proteochemometric methods entitled R-TMFS and ES-Screen to prioritize known drug binders over decoys for diverse sets of protein targets. R-TMFS is a docking-based method that incorporates molecule shape and physicochemical properties, whereas ES-Screen is an electrostatics-driven method that accentuates the role of electrostatics in biomolecular recognition and binding kinetics. R-TMFS and ES-Screen are also used to predict previously un-reported kinase targets for the anti-hookworm medication mebendazole. Follow-up in vitro binding assays confirm mebendazole inhibition of multiple kinases such as ABL1, JAK2, JNK3, and RAF1, attesting to the repurposing potential of mebendazole for various cancers. For higher-order physiologic contextualization of drug-target signatures, we devised a computational platform named NET-TMFS that annotates drugs with biological endpoint effects including protein-protein interactions, signaling pathways, molecular functions, and disease effects. NET-TMFS recapitulated over 50 drug-disease, 100 drug-pathway, and drug-PPI associations established in the literature. NET-TMFS also predicted potential carcinogenic effects of the cholesterol-lowering drug ezetimibe, a phenomenon documented in clinical trials. In summary, we have developed novel computational methods for addressing major bottlenecks in the drug discovery process. We hope our methods will aid in finding effective therapeutics for many diseases with greater efficiency and lower costs.
Author: Ganji Purnachandra Nagaraju
Publisher: Elsevier
ISBN: 0443152810
Category : Computers
Languages : en
Pages : 460
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Book Description
Computational Methods in Drug Discovery and Repurposing for Cancer Therapy provides knowledge about ongoing research as well as computational approaches for drug discovery and repurposing for cancer therapy. The book also provides detailed descriptions about target molecules, pathways, and their inhibitors for easy understanding and applicability. The book discusses tools and techniques such as integrated bioinformatics approaches, systems biology tools, molecular docking, computational chemistry, artificial intelligence, machine learning, structure-based virtual screening, biomarkers, and transcriptome; those are discussed in the context of different cancer types, such as colon, pancreatic, glioblastoma, endometrial, and retinoblastoma, among others. This book is a valuable resource for researchers, students, and members of the biomedical and medical fields who want to learn more about the use of computational modeling to better tailor the treatment for cancer patients. Discusses in silico remodeling of effective phytochemical compounds for discovering improved anticancer agents for substantial/significant cancer therapy Covers potential tools of bioinformatics that are applied toward discovering new targets by drug repurposing and strategies to cure different types of cancers Demonstrates the significance of computational and artificial intelligence approaches in anticancer drug discovery Explores how these various advances can be integrated into a precision and personalized medicine approach that can eventually enhance patient care
Author: Kenneth K.W. To
Publisher: Academic Press
ISBN: 0128199032
Category : Science
Languages : en
Pages : 460
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Book Description
Drug Repurposing in Cancer Therapy: Approaches and Applications provides comprehensive and updated information from experts in basic science research and clinical practice on how existing drugs can be repurposed for cancer treatment. The book summarizes successful stories that may assist researchers in the field to better design their studies for new repurposing projects. Sections discuss specific topics such as in silico prediction and high throughput screening of repurposed drugs, drug repurposing for overcoming chemoresistance and eradicating cancer stem cells, and clinical investigation on combination of repurposed drug and anticancer therapy. Cancer researchers, oncologists, pharmacologists and several members of biomedical field who are interested in learning more about the use of existing drugs for different purposes in cancer therapy will find this to be a valuable resource. Presents a systematic and up-to-date collection of the research underpinning the various drug repurposing approaches for a quick, but in-depth understanding on current trends in drug repurposing research Brings better understanding of the drug repurposing process in a holistic way, combining both basic and clinical sciences Encompasses a collection of successful stories of drug repurposing for cancer therapy in different cancer types
Author: Mithun Rudrapal
Publisher:
ISBN: 9781774912782
Category :
Languages : en
Pages : 0
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Book Description
Author: Ranbir Chander Sobti
Publisher: Springer Nature
ISBN: 9811953996
Category : Medical
Languages : en
Pages : 664
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Book Description
This book presents drug repurposing strategies to combat infectious diseases and cancer. It discusses key experimental and in silico approaches for modern drug repositioning, including signature matching, molecular docking, genome-wide associated studies, and network-based approaches aided by artificial intelligence. Further, the book presents various computational and experimental strategies for better understanding disease mechanisms and identify repurposed drug candidates for personalized pharmacotherapy. It also explores the databases for drug repositioning, summarizes the approaches taken for drug repositioning, and highlights and compares their characteristics and challenges. Towards the end, the book discusses challenges and limitations encountered in computational drug repositioning.
Author: Mithun Rudrapal
Publisher: BoD – Books on Demand
ISBN: 1837687765
Category : Medical
Languages : en
Pages : 225
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Book Description
Drug repurposing (or drug repositioning) is defined as the process of identifying new pharmacological indications of old, existing, investigational, or FDA-approved drugs for use in the treatment of diseases other than the drugs’ original intended therapeutic use. Drug Repurposing - Advances, Scopes and Opportunities in Drug Discovery delivers up-to-date information on the identification of newer uses, molecular mechanisms, and novel targets of existing drug candidates through the application of various experimental, biophysical, and computational approaches and techniques. Chapters discuss recent advances in drug repurposing strategies that are currently being used in the discovery and development of drugs against difficult-to-treat, rare, and life-threatening diseases, including microbial infections, COVID-19, parasitic diseases, cardiovascular diseases, neurological disorders, and cancer. The book also discusses the modern experimental assays (HTS) and computational techniques including informatics and databases, molecular docking and dynamics, artificial intelligence and machine learning, virtual screening and pharmacophore modeling, proteomics and metabolomics, and network pharmacology and systems biology approaches. Some of the key features of the book are: • Presents the strategies available for the development of drugs by drug repurposing approaches through various experimental and computational techniques for the treatment of difficult-to-treat, rare, and deadly diseases • Summarizes the latest advances in the application of drug repurposing strategies, techniques, and approaches in the discovery and development of drugs • Depicts drug development approaches from existing drug candidates and/or lead molecules through modern experimental assays, biophysical tools, and computational techniques Written by a global team of experts, this book is useful for drug discovery scientists, drug developers, medicinal chemists, phytochemists, pharmacologists, clinicians, biochemists, biomedical scientists, healthcare professionals, researchers, teaching faculty, and students.
Author: Farid A. Badria
Publisher: BoD – Books on Demand
ISBN: 1839685204
Category : Medical
Languages : en
Pages : 236
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Book Description
Drug repurposing or drug repositioning is a new approach to presenting new indications for common commercial and clinically approved existing drugs. For example, chloroquine, an old antimalarial drug, showed promising results for treating COVID-19, interfering with MDR in several types of cancer, and chemosensitizing human leukemic cells.This book focuses on the hypothesis, risk/benefits, and economic impacts of drug repurposing on drug discovery in dermatology, infectious diseases, neurological disorders, cancer, and orphan diseases. It brings together up-to-date research to provide readers with an informative, illustrative, and easy-to-read book useful for students, clinicians, and the pharmaceutical industry.
Author: Rajani Sharma
Publisher: CRC Press
ISBN: 1000988708
Category : Medical
Languages : en
Pages : 478
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Book Description
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.
Author: Michael J. Barratt
Publisher: John Wiley & Sons
ISBN: 1118274393
Category : Medical
Languages : en
Pages : 499
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Book Description
The how's and why's of successful drug repositioning Drug repositioning, also known as drug reprofiling or repurposing, has become an increasingly important part of the drug development process. This book examines the business, technical, scientific, and operational challenges and opportunities that drug repositioning offers. Readers will learn how to perform the latest experimental and computational methods that support drug repositioning, and detailed case studies throughout the book demonstrate how these methods fit within the context of a comprehensive drug repositioning strategy. Drug Repositioning is divided into three parts: Part 1, Drug Repositioning: Business Case, Strategies, and Operational Considerations, examines the medical and commercial drivers underpinning the quest to reposition existing drugs, guiding readers through the key strategic, technical, operational, and regulatory decisions needed for successful drug repositioning programs. Part 2, Application of Technology Platforms to Uncover New Indications and Repurpose Existing Drugs, sets forth computational-based strategies, tools, and databases that have been designed for repositioning studies, screening approaches, including combinations of existing drugs, and a look at the development of chemically modified analogs of approved agents. Part 3, Academic and Non-Profit Initiatives & the Role of Alliances in the Drug Repositioning Industry, explores current investigations for repositioning drugs to treat rare and neglected diseases, which are frequently overlooked by for-profit pharmaceutical companies due to their lack of commercial return. The book's appendix provides valuable resources for drug repositioning researchers, including information on drug repositioning and reformulation companies, databases, government resources and organizations, regulatory agencies, and drug repositioning initiatives from academia and non-profits. With this book as their guide, students and pharmaceutical researchers can learn how to use drug repositioning techniques to extend the lifespan and applications of existing drugs as well as maximize the return on investment in drug research and development.
Author: Quentin Vanhaelen
Publisher: Humana
ISBN: 9781493989546
Category : Medical
Languages : en
Pages : 0
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Book Description
This detailed book explores techniques commonly used for research into drug repurposing, a well-known strategy to find alternative indications for drugs which have already undergone toxicology and pharma-kinetic studies but have failed later stages during the development, via computational methods. Thereby, it addresses the intense challenges of identifying the appropriate type of algorithm and relevant technical information for computational repurposing. Written for the highly successful Methods in Molecular Biology series, the authors of each chapter use their experience in the field to describe the implementation and successful use of a specific repurposing method thus providing lab-ready instruction. Authoritative and practical, Computational Methods for Drug Repurposing serves as an ideal guide to researchers interested in this vital area of drug development.
