Current Trends In Computational Modeling For Drug Discovery

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Current Trends In Computational Modeling For Drug Discovery

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Author : Supratik Kar
language : en
Publisher: Springer Nature
Release Date : 2023-06-30

Current Trends In Computational Modeling For Drug Discovery written by Supratik Kar and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-06-30 with Science categories.

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.

Artificial Intelligence A Multidisciplinary Approach Towards Teaching And Learning

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Author : Tahmeena Khan
language : en
Publisher: Bentham Science Publishers
Release Date : 2024-11-19

Artificial Intelligence A Multidisciplinary Approach Towards Teaching And Learning written by Tahmeena Khan and has been published by Bentham Science Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-11-19 with Education categories.

Artificial Intelligence: A Multidisciplinary Approach towards Teaching and Learning explores the evolving role of AI in education, covering applications in fields such as bioinformatics, environmental science, physics, chemistry, economics, and language learning. Written by experts, this book provides a comprehensive overview of AI's integration into diverse subjects, offering insights into the future of AI in education and its potential to enhance academic research and pedagogy. Targeted at faculty, students, and professionals, the book addresses AI's role in blended learning environments and offers practical tools for educators seeking to incorporate AI into their teaching practices. Key Features: - Multidisciplinary exploration of AI in teaching and learning. - Practical tools and methodologies for educators. - Insights into AI-driven innovations in research. - Relevant to a broad audience, from students to professionals.

New Approach For Drug Repurposing Part A

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Author :
language : en
Publisher: Elsevier
Release Date : 2024-05-24

New Approach For Drug Repurposing Part A written by and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-05-24 with Science categories.

New approach for drug repurposing represents drug discovery and development which is a tedious process that requires 10-15 years of time, investments up to $1-2 billion, and have high risk of failure to enter into market for clinical applications. As the drugs has to pass through number of developmental phase, the likelihood for a drug to be approved from phase I clinical trial to United States of Food and Drug Administration (USFDA) approval is less than 10%. More than 90% of drugs failed in due to toxicity, efficacy and clinical trials. Drug repurposing is one of the roadway to accelerating drug discovery and development for treating disease and thus to providing better quality of life. This volume covers an overview of drug repurposing, novel methods, mechanism of action, lab on chip for drug repurposing, computational biology, system biology, artificial intelligence and machine learning for drug repurposing, target identification, target mining, high throughput drug screening, clinical trial of repurposed drug, repurposed biologics, and regulatory consideration and intellectual property right of repurposed drug. This volume highlights a number of aspects of the drug repurposing that can help the basic understanding of students, researchers, clinicians, entrepreneurs, and stakeholders to perform their research with great interest. - To offer drug repurposing, novel methods, mechanism of action, lab on chip for drug repurposing, - To offer computational biology, system biology, artificial intelligence and machine learning for drug repurposing, - To offer high throughput drug screening, clinical trial of repurposed drug, repurposed biologics, and regulatory consideration

Applied Computer Aided Drug Design Models And Methods

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Author : Igor José dos Santos Nascimento
language : en
Publisher: Bentham Science Publishers
Release Date : 2023-12-08

Applied Computer Aided Drug Design Models And Methods written by Igor José dos Santos Nascimento and has been published by Bentham Science Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-12-08 with Science categories.

Designing and developing new drugs is an expensive and time-consuming process, and there is a need to discover new tools or approaches that can optimize this process. Applied Computer-Aided Drug Design: Models and Methods compiles information about the main advances in computational tools for discovering new drugs in a simple and accessible language for academic students to early career researchers. The book aims to help readers understand how to discover molecules with therapeutic potential by bringing essential information about the subject into one volume. Key Features · Presents the concepts and evolution of classical techniques, up to the use of modern methods based on computational chemistry in accessible format. · Gives a primer on structure- and ligand-based drug design and their predictive capacity to discover new drugs. · Explains theoretical fundamentals and applications of computer-aided drug design. · Focuses on a range of applications of the computations tools, such as molecular docking; molecular dynamics simulations; homology modeling, pharmacophore modeling, quantitative structure-activity relationships (QSAR), density functional theory (DFT), fragment-based drug design (FBDD), and free energy perturbation (FEP). · Includes scientific reference for advanced readers Readership Students, teachers and early career researchers.

Recent Advances In Computational Modelling Of Biomolecular Complexes

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Author : Zhongjie Liang
language : en
Publisher: Frontiers Media SA
Release Date : 2023-05-03

Recent Advances In Computational Modelling Of Biomolecular Complexes written by Zhongjie Liang and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-05-03 with Science categories.

Computational Modelling Of Nanomaterials

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Author : Panagiotis Grammatikopoulos
language : en
Publisher: Elsevier
Release Date : 2020-09-30

Computational Modelling Of Nanomaterials written by Panagiotis Grammatikopoulos and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-09-30 with Technology & Engineering categories.

Due to their small size and their dependence on very fast phenomena, nanomaterials are ideal systems for computational modelling. This book provides an overview of various nanosystems classified by their dimensions: 0D (nanoparticles, QDs, etc.), 1D (nanowires, nanotubes), 2D (thin films, graphene, etc.), 3D (nanostructured bulk materials, devices). Fractal dimensions, such as nanoparticle agglomerates, percolating films and combinations of materials of different dimensionalities are also covered (e.g. epitaxial decoration of nanowires by nanoparticles, i.e. 0D+1D nanomaterials). For each class, the focus will be on growth, structure, and physical/chemical properties. The book presents a broad range of techniques, including density functional theory, molecular dynamics, non-equilibrium molecular dynamics, finite element modelling (FEM), numerical modelling and meso-scale modelling. The focus is on each method's relevance and suitability for the study of materials and phenomena in the nanoscale. This book is an important resource for understanding the mechanisms behind basic properties of nanomaterials, and the major techniques for computational modelling of nanomaterials. - Explores the major modelling techniques used for different classes of nanomaterial - Assesses the best modelling technique to use for each different type of nanomaterials - Discusses the challenges of using certain modelling techniques with specific nanomaterials

Natural Product Based Synthetic Drug Molecules In Alzheimer S Disease

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Author : Abha Sharma
language : en
Publisher: Springer Nature
Release Date : 2023-12-15

Natural Product Based Synthetic Drug Molecules In Alzheimer S Disease written by Abha Sharma and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-12-15 with Science categories.

This book illustrates the importance of natural products as the source for the development of novel drugs for the treatment of neurodegenerative disorders, including Alzheimer's disease. It also highlights the role of reactive oxygen species and altered metal homeostasis in the progression of Alzheimer’s disease and examines the potential of antioxidants and anti-chelating agents in the clinical intervention of neurodegenerative diseases. The book also discusses the role of neuroinflammation in the pathogenesis of Alzheimer’s disease. The chapters provide information about the drug targets, progress in the development of natural product-based therapeutics, biomarkers, fluorescent diagnostic tools, and theranostic for Alzheimer's disease. The book also provides information about the design and synthesis of natural product-based derivatives against the various targets of Alzheimer's disease including epigenetic targets and the metal dyshomeostasis hypothesis. Cutting across different disciplines, this book is a valuable source for neuroscientists, chemical biologists, pharmaceutical researchers, and synthetic biologists.

Computational Drug Discovery

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Author : Pooja A. Chawla
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2024-10-07

Computational Drug Discovery written by Pooja A. Chawla and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-10-07 with Science categories.

Computational methods and understanding computational models are important in modern drug discovery. The book focuses on computational approaches that can improve the development of in silico methodologies. It includes lead hit methods, docking algorithms, computational chiral compounds, structure-based drug design, GROMACS and NAMD, structural genomics, toxicity prediction, enzyme inhibitors and peptidomimetic therapeutics

Computer Aided Drug Development

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Author : DR. I. SOMASUNDARAM
language : en
Publisher: NEXUS KNOWLEDGE PUBLICATION
Release Date :

Computer Aided Drug Development written by DR. I. SOMASUNDARAM and has been published by NEXUS KNOWLEDGE PUBLICATION this book supported file pdf, txt, epub, kindle and other format this book has been release on with Medical categories.

The field of drug discovery and development has witnessed a transformative evolution with the advent of computational technologies. Computer Aided Drug Development emerges at the intersection of pharmaceutical sciences and computer science, offering innovative strategies that significantly reduce the time, cost, and resources traditionally associated with developing new therapeutic agents. This book is designed to provide readers—students, researchers, and professionals alike—with a comprehensive understanding of the principles, tools, and applications involved in computer-aided approaches to drug design. It explores the integration of computational techniques such as molecular modeling, virtual screening, quantitative structure-activity relationship (QSAR) modeling, molecular docking, pharmacophore modeling, and bioinformatics in the modern drug discovery pipeline. The goal of this book is to demystify the complex landscape of computational drug development and to present it in a clear, accessible, and practical manner. Each chapter is carefully structured to balance theoretical concepts with real-world applications, drawing upon current trends, validated software tools, and case studies from pharmaceutical research. The importance of computer-aided drug design (CADD) cannot be overstated in today's data-driven pharmaceutical industry. By offering insights into both ligand-based and structure-based approaches, this book serves as a vital resource for those aiming to understand and contribute to the future of drug discovery. It is my hope that Computer Aided Drug Development will inspire readers to explore new ideas, adopt innovative methodologies, and pursue impactful research in the quest for more effective and safer therapeutic solutions.

Computer Aided Drug Discovery Methods A Brief Introduction

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Author : Manos C. Vlasiou
language : en
Publisher: Bentham Science Publishers
Release Date : 2024-10-11

Computer Aided Drug Discovery Methods A Brief Introduction written by Manos C. Vlasiou and has been published by Bentham Science Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-10-11 with Medical categories.

Computer-Aided Drug Discovery Methods: A Brief Introduction explores the cutting-edge field at the intersection of computational science and medicinal chemistry. This comprehensive volume navigates from foundational concepts to advanced methodologies, illuminating how computational tools accelerate the discovery of new therapeutics. Beginning with an overview of drug discovery principles, the book explains topics such as pharmacophore modeling, molecular dynamics simulations, and molecular docking. It discusses the application of density functional theory and the role of artificial intelligence in therapeutic development, showcasing successful case studies and innovations in COVID-19 research. Ideal for undergraduate and graduate students, as well as researchers in academia and industry, this book serves as a vital resource in understanding the complex landscape of modern drug discovery. It emphasizes the synergy between computational methods and experimental validation, shaping the future of pharmaceutical sciences toward more effective and targeted therapies.