Computational Methods In Drug Discovery And Repurposing For Cancer Therapy

Author : Ganji Purnachandra Nagaraju,Venkatesan Amouda,Ampasala Dinakara Rao
Publisher : Elsevier
Page : 460 pages
File Size : 52,9 Mb
Release : 2023-03-22
Category : Computers
ISBN : 9780443152818

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Computational Methods in Drug Discovery and Repurposing for Cancer Therapy by Ganji Purnachandra Nagaraju,Venkatesan Amouda,Ampasala Dinakara Rao Pdf

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,William C.S. Cho
Publisher : Academic Press
Page : 460 pages
File Size : 50,7 Mb
Release : 2020-07-29
Category : Science
ISBN : 9780128199039

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Drug Repurposing in Cancer Therapy by Kenneth K.W. To,William C.S. Cho Pdf

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 : Quentin Vanhaelen
Publisher : Humana
Page : 0 pages
File Size : 42,8 Mb
Release : 2018-12-14
Category : Medical
ISBN : 1493989545

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Computational Methods for Drug Repurposing by Quentin Vanhaelen Pdf

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.

Author : Mithun Rudrapal
Publisher : Unknown
Page : 0 pages
File Size : 46,8 Mb
Release : 2023
Category : Electronic
ISBN : 1774912783

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Drug Repurposing and Computational Drug Discovery by Mithun Rudrapal Pdf

Author : Farid A. Badria
Publisher : BoD – Books on Demand
Page : 236 pages
File Size : 50,7 Mb
Release : 2020-12-02
Category : Medical
ISBN : 9781839685200

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Drug Repurposing by Farid A. Badria Pdf

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 : Michael J. Barratt,Donald E. Frail
Publisher : John Wiley & Sons
Page : 499 pages
File Size : 43,5 Mb
Release : 2012-04-11
Category : Medical
ISBN : 9781118274392

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Drug Repositioning by Michael J. Barratt,Donald E. Frail Pdf

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 : Sibhghatulla Shaikh ,Khurshid Ahmad ,Mohammad Ehtisham Khan ,Faez Iqbal Khan
Publisher : Frontiers Media SA
Page : 235 pages
File Size : 42,5 Mb
Release : 2024-05-19
Category : Science
ISBN : 9782832541807

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Computational Drug Discovery of Medicinal Compounds for Cancer Management by Sibhghatulla Shaikh ,Khurshid Ahmad ,Mohammad Ehtisham Khan ,Faez Iqbal Khan Pdf

Cancer is still a major public health concern, and it is regarded as one of the leading causes of mortality globally. Despite significant advances in biotechnologies, developing practical and innovative small molecule drugs remains a difficult, time-consuming, and expensive task that necessitates collaborations from many experts in multidisciplinary fields such as computational biology, drug metabolism, and clinical research, among others. Therefore, new drug development procedures that save time and cost while increasing efficiency are in high demand. In silico screening in combination with molecular simulations, has become an increasingly important aspect of modern drug development processes. Understanding ligand-protein interaction is critical in all areas of drug design and discovery. Computational approaches, such as molecular docking, molecular dynamics simulations, pharmacophore modeling, and QSAR, etc. are efficient tools for obtaining insights on structure-function relationships for small molecules and/or medicinal compounds with target proteins, and are widely used in the identification and optimization of leads. The goal of the drug discovery process is to predict a drug candidate's metabolic fate in order to build a link between pharmacodynamics and pharmacokinetics and to identify the drug candidate's possible toxicity. The advancement of in silico techniques in recent years has enabled researchers to collect more trustworthy data. This Research Topic will focus on the use and application of computational methods that can aid in the drug design of medicinal compounds targeting various proteins for cancer management, which is a critical requirement in the pharmaceutical sectors.

Author : Mithun Rudrapal
Publisher : BoD – Books on Demand
Page : 225 pages
File Size : 48,7 Mb
Release : 2023-06-07
Category : Medical
ISBN : 9781837687763

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Drug Repurposing by Mithun Rudrapal Pdf

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 : Kunal Roy
Publisher : Academic Press
Page : 886 pages
File Size : 43,9 Mb
Release : 2019-02-12
Category : Business & Economics
ISBN : 9780128163771

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In Silico Drug Design by Kunal Roy Pdf

In Silico Drug Design: Repurposing Techniques and Methodologies explores the application of computational tools that can be utilized for this approach. The book covers theoretical background and methodologies of chem-bioinformatic techniques and network modeling and discusses the various applied strategies to systematically retrieve, integrate and analyze datasets from diverse sources. Other topics include in silico drug design methods, computational workflows for drug repurposing, and network-based in silico screening for drug efficacy. With contributions from experts in the field and the inclusion of practical case studies, this book gives scientists, researchers and R&D professionals in the pharmaceutical industry valuable insights into drug design. Discusses the theoretical background and methodologies of useful techniques of cheminformatics and bioinformatics that can be applied for drug repurposing Offers case studies relating to the in silico modeling of FDA-approved drugs for the discovery of antifungal, anticancer, antiplatelet agents, and for drug therapies against diseases Covers tools and databases that can be utilized to facilitate in silico methods for drug repurposing

Author : Ranbir Chander Sobti,Sunil K. Lal,Ramesh K. Goyal
Publisher : Springer Nature
Page : 664 pages
File Size : 44,6 Mb
Release : 2023-02-07
Category : Medical
ISBN : 9789811953996

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Drug Repurposing for Emerging Infectious Diseases and Cancer by Ranbir Chander Sobti,Sunil K. Lal,Ramesh K. Goyal Pdf

​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,Johra Khan
Publisher : Springer Nature
Page : 370 pages
File Size : 55,6 Mb
Release : 2023-05-12
Category : Science
ISBN : 9789819913169

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CADD and Informatics in Drug Discovery by Mithun Rudrapal,Johra Khan Pdf

This book updates knowledge on recent advances in computational, biophysical and bioinformatics tools/techniques and their practical applications in modern drug design and discovery paradigm. It also encompasses fundamental principles, advanced methodologies and applications of various CADD approaches including several cutting-edge areas; presenting recent developments covering ongoing trends in the field of computer-aided drug discovery. Having contributions by a global team of experts, the book is expected to be an ideal resource for drug discovery scientists, medicinal chemists, pharmacologists, toxicologists, phytochemists, biochemists, biologists, R&D personnel, researchers, students, teachers and those working in the field of drug discovery. It will fill the knowledge gaps that exist in the current CADD approaches and methodologies/ protocols being widely used in both academic and research practices. Further, a special focus on current status of various computational drug design approaches (SBDD, LBDD, de novo drug design, pharmacophore-based search), bioinformatics tools and databases, computational screening and modeling of phytochemicals/natural products, artificial intelligence and machine learning, and network pharmacology and systems biology would certainly guide researchers, students or readers to conduct their research in the emerging area(s) of interest. It is also expected to be highly beneficial to various stakeholders working in the pharmaceutical and biotechnology industries (R&D), the academic as well as research sectors.

Author : Shailendra K. Saxena
Publisher : BoD – Books on Demand
Page : 385 pages
File Size : 48,8 Mb
Release : 2022-06-01
Category : Medical
ISBN : 9781839699573

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Drug Repurposing by Shailendra K. Saxena Pdf

This book focuses on various aspects and applications of drug repurposing, the understanding of which is important for treating diseases. Due to the high costs and time associated with the new drug discovery process, the inclination toward drug repurposing is increasing for common as well as rare diseases. A major focus of this book is understanding the role of drug repurposing to develop drugs for infectious diseases, including antivirals, antibacterial and anticancer drugs, as well as immunotherapeutics.

Author : Supratik Kar,Jerzy Leszczynski
Publisher : Springer
Page : 0 pages
File Size : 54,8 Mb
Release : 2023-08-17
Category : Science
ISBN : 3031338707

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Current Trends in Computational Modeling for Drug Discovery by Supratik Kar,Jerzy Leszczynski Pdf

This contributed volume offers a comprehensive discussion on how to design and discover pharmaceuticals using computational modeling techniques. The different chapters deal with the classical and most advanced techniques, theories, protocols, databases, and tools employed in computer-aided drug design (CADD) covering diverse therapeutic classes. Multiple components of Structure-Based Drug Discovery (SBDD) along with its workflow and associated challenges are presented while potential leads for Alzheimer’s disease (AD), antiviral agents, anti-human immunodeficiency virus (HIV) drugs, and leads for Severe Fever with Thrombocytopenia Syndrome Virus (SFTSV) disease are discussed in detail. Computational toxicological aspects in drug design and discovery, screening adverse effects, and existing or future in silico tools are highlighted, while a novel in silico tool, RASAR, which can be a major technique for small to big datasets when not much experimental data are present, is presented. The book also introduces the reader to the major drug databases covering drug molecules, chemicals, therapeutic targets, metabolomics, and peptides, which are great resources for drug discovery employing drug repurposing, high throughput, and virtual screening. This volume is a great tool for graduates, researchers, academics, and industrial scientists working in the fields of cheminformatics, bioinformatics, computational biology, and chemistry.

Author : Vasanthanathan Poongavanam,Vijayan Ramaswamy
Publisher : Wiley-VCH
Page : 0 pages
File Size : 55,7 Mb
Release : 2024-01-31
Category : Science
ISBN : 3527351663

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Computational Drug Discovery, 2 Volumes by Vasanthanathan Poongavanam,Vijayan Ramaswamy Pdf

Computational Drug Discovery A comprehensive resource that explains a wide array of computational technologies and methods driving innovation in drug discovery Computational Drug Discovery: Methods and Applications (2 volume set) covers a wide range of cutting-edge computational technologies and computational chemistry methods that are transforming drug discovery. The book delves into recent advances, particularly focusing on artificial intelligence (AI) and its application for protein structure prediction, AI-enabled virtual screening, and generative modeling for compound design. Additionally, it covers key technological advancements in computing such as quantum and cloud computing that are driving innovations in drug discovery. Furthermore, dedicated chapters that addresses the recent trends in the field of computer aided drug design, including ultra-large-scale virtual screening for hit identification, computational strategies for designing new therapeutic modalities like PROTACs and covalent inhibitors that target residues beyond cysteine are also presented. To offer the most up-to-date information on computational methods utilized in Computational Drug Discovery, it covers chapters highlighting the use of molecular dynamics and other related methods, application of QM and QM/MM methods in computational drug design, and techniques for navigating and visualizing the chemical space, as well as leveraging big data to drive drug discovery efforts. The book is thoughtfully organized into eight thematic sections, each focusing on a specific computational method or technology applied to drug discovery. Authored by renowned experts from academia, pharmaceutical industry, and major drug discovery software providers, it offers an overview of the latest advances in computational drug discovery. Key topics covered in the book include: Application of molecular dynamics simulations and related approaches in drug discovery The application of QM, hybrid approaches such as QM/MM, and fragment molecular orbital framework for understanding protein-ligand interactions Adoption of artificial intelligence in pre-clinical drug discovery, encompassing protein structure prediction, generative modeling for de novo design, and virtual screening. Techniques for navigating and visualizing the chemical space, along with harnessing big data to drive drug discovery efforts. Methods for performing ultra-large-scale virtual screening for hit identification. Computational strategies for designing new therapeutic models, including PROTACs and molecular glues. In silico ADMET approaches for predicting a variety of pharmacokinetic and physicochemical endpoints. The role of computing technologies like quantum computing and cloud computing in accelerating drug discovery This book will provide readers an overview of the latest advancements in Computational Drug Discovery and serve as a valuable resource for professionals engaged in drug discovery.

Author : Alma D. Campos-Parra,Carlos Pérez-Plasencia,Teresita Padilla-Benavides,Eduardo López-Urrutia
Publisher : Frontiers Media SA
Page : 158 pages
File Size : 44,6 Mb
Release : 2021-08-26
Category : Medical
ISBN : 9782889712397

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Repurposed Drugs Targeting Cancer Signaling Pathways: Clinical Insights to Improve Oncologic Therapies by Alma D. Campos-Parra,Carlos Pérez-Plasencia,Teresita Padilla-Benavides,Eduardo López-Urrutia Pdf