Innovations And Implementations Of Computer Aided Drug Discovery Strategies In Rational Drug Design

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Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design

Sanjeev Kumar Singh
Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design Book PDF

Author : Sanjeev Kumar Singh
Publisher : Unknown
Page : 0 pages
File Size : 47,8 Mb
Release : 2021
Category : Electronic
ISBN : 9811589372

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Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design by Sanjeev Kumar Singh Pdf

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.

Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design

Sanjeev Kumar Singh
Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design Book PDF

Author : Sanjeev Kumar Singh
Publisher : Springer Nature
Page : 334 pages
File Size : 41,6 Mb
Release : 2021-02-02
Category : Science
ISBN : 9789811589362

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Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design by Sanjeev Kumar Singh Pdf

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.

Computer Aided Drug Design in Industrial Research

E.C. Herrmann,R. Franke
Computer Aided Drug Design in Industrial Research Book PDF

Author : E.C. Herrmann,R. Franke
Publisher : Springer Science & Business Media
Page : 254 pages
File Size : 45,8 Mb
Release : 2013-03-09
Category : Science
ISBN : 9783662031414

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Computer Aided Drug Design in Industrial Research by E.C. Herrmann,R. Franke Pdf

The Ernst Schering Research Foundation sponsored its 15th workshop in Berlin on October 19-21, 1994. Leading scientists from Europe and North America were invited to discuss computer-aided drug design in industrial research. Computer-aided drug design is a very exciting field and an intellec tual challenge, like playing chess. But these reasons are no longer suf ficient to justify using this method in industry, if they ever were. Fig. 1. The participants of the workshop VI Preface Therefore, when we, together with Prof. Hoyer, started to think about this workshop, our intentions quickly became clear. We were not so much interested in the very latest developments of methods or in computer-aided drug design itself - enough conferences have dealt with these topics. However, we were very interested in the usefulness and limitations of computer-aided drug design in the indu strial research process. A lot has changed in the pharmaceutical industry recently. These changes are gaining momentum, so it is the right time to think about the role of computer-aided drug design in this changing environment.

Computer-Aided Drug Design and Delivery Systems

Ahindra Nag,Baishakhi Dey
Computer Aided Drug Design and Delivery Systems Book PDF

Author : Ahindra Nag,Baishakhi Dey
Publisher : McGraw Hill Professional
Page : 240 pages
File Size : 55,6 Mb
Release : 2010-10-06
Category : Technology & Engineering
ISBN : 9780071701259

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Computer-Aided Drug Design and Delivery Systems by Ahindra Nag,Baishakhi Dey Pdf

THE LATEST BREAKTHROUGHS IN COMPUTER-AIDED DRUG DESIGN AND DELIVERY This definitive text provides in-depth information on computer-assisted techniques for discovering, designing, and optimizing new, effective, and safe drugs. Computer-Aided Drug Design and Delivery Systems offers objective and quantitative data on the use and delivery of drugs in humans. Enabling technologies such as bioinformatics, pharmacokinetics, biosensors, robotics, and bioinstruments are thoroughly discussed in this innovative work. Coverage includes: Computer-aided drug design (CADD) Drug delivery systems Bioinformatics of drug molecules and databases Lipase- and esterase-mediated drugs and drug intermediates Pharmacokinetics and pharmacodynamics of drugs Biomarkers, biosensors, and robotics in medicine Biomedical instrumentation

Applied Computer-Aided Drug Design: Models and Methods

Igor José dos Santos Nascimento
Applied Computer Aided Drug Design Models and Methods Book PDF

Author : Igor José dos Santos Nascimento
Publisher : Bentham Science Publishers
Page : 366 pages
File Size : 48,5 Mb
Release : 2023-12-08
Category : Science
ISBN : 9789815179941

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Applied Computer-Aided Drug Design: Models and Methods by Igor José dos Santos Nascimento Pdf

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.

Computer Aided Drug Design (CADD): From Ligand-Based Methods to Structure-Based Approaches

Mithun Rudrapal,Chukwuebuka Egbuna
Computer Aided Drug Design CADD From Ligand Based Methods to Structure Based Approaches Book PDF

Author : Mithun Rudrapal,Chukwuebuka Egbuna
Publisher : Elsevier
Page : 324 pages
File Size : 44,9 Mb
Release : 2022-05-26
Category : Science
ISBN : 9780323914338

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Computer Aided Drug Design (CADD): From Ligand-Based Methods to Structure-Based Approaches by Mithun Rudrapal,Chukwuebuka Egbuna Pdf

Computer-Aided Drug Design (CADD): From Ligand-Based Methods to Structure-Based Approaches outlines the basic theoretical principles, methodologies and applications of different fundamental and advanced CADD approaches and techniques. Including information on current protocols as well as recent developments in the computational methods, tools and techniques used for rational drug design, the book explains the fundamental aspects of CADD, combining this with a practical understanding of the various in silico approaches used in modern drug discovery processes to assess the field in a comprehensive and systematic manner. Providing up-to-date, information and guidance for scientists, researchers, students and teachers, the book helps readers address specific academic and research related problems using illustrative explanations, examples and case studies, which are systematically reviewed. Highlights in silico approaches to drug design and discovery using computational tools and techniques Details ligand-based and structure-based drug design in a comprehensive and systematic approach Summarizes recent developments in computational drug design strategy as novel approaches of rational drug designing

Computational Approaches in Drug Discovery, Development and Systems Pharmacology

Rupesh Kumar Gautam,Mohammad Amjad Kamal,Pooja Mittal
Computational Approaches in Drug Discovery Development and Systems Pharmacology Book PDF

Author : Rupesh Kumar Gautam,Mohammad Amjad Kamal,Pooja Mittal
Publisher : Elsevier
Page : 364 pages
File Size : 52,9 Mb
Release : 2023-02-15
Category : Medical
ISBN : 9780323993739

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Computational Approaches in Drug Discovery, Development and Systems Pharmacology by Rupesh Kumar Gautam,Mohammad Amjad Kamal,Pooja Mittal Pdf

Computational Approaches in Drug Discovery, Development and Systems Pharmacology provides detailed information on the use of computers in advancing pharmacology. Drug discovery and development is an expensive and time-consuming practice, and computer-assisted drug design (CADD) approaches are increasing in popularity in the pharmaceutical industry to accelerate the process. With the help of CADD, scientists can focus on the most capable compounds so that they can minimize the synthetic and biological testing pains. This book examines success stories of CADD in drug discovery, drug development and role of CADD in system pharmacology, additionally including a focus on the role of artificial intelligence (AI) and deep machine learning in pharmacology. Computational Approaches in Drug Discovery, Development and Systems Pharmacology will be useful to researchers and academics working in the area of CADD, pharmacology and Bioinformatics. Explains computer use in pharmacology using real-life case studies Provides information about biological activities using computer technology, thus allowing for the possible reduction of the number of animals used for research Describes the role of AI in pharmacology and applications of CADD in various diseases

Current Trends in Computational Modeling for Drug Discovery

Supratik Kar,Jerzy Leszczynski
Current Trends in Computational Modeling for Drug Discovery Book PDF

Author : Supratik Kar,Jerzy Leszczynski
Publisher : Springer Nature
Page : 311 pages
File Size : 53,9 Mb
Release : 2023-06-30
Category : Science
ISBN : 9783031338717

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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.

Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development

Kunal Roy
Cheminformatics QSAR and Machine Learning Applications for Novel Drug Development Book PDF

Author : Kunal Roy
Publisher : Elsevier
Page : 768 pages
File Size : 44,6 Mb
Release : 2023-05-23
Category : Medical
ISBN : 9780443186394

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Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development by Kunal Roy Pdf

Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development aims at showcasing different structure-based, ligand-based, and machine learning tools currently used in drug design. It also highlights special topics of computational drug design together with the available tools and databases. The integrated presentation of chemometrics, cheminformatics, and machine learning methods under is one of the strengths of the book.The first part of the content is devoted to establishing the foundations of the area. Here recent trends in computational modeling of drugs are presented. Other topics present in this part include QSAR in medicinal chemistry, structure-based methods, chemoinformatics and chemometric approaches, and machine learning methods in drug design. The second part focuses on methods and case studies including molecular descriptors, molecular similarity, structure-based based screening, homology modeling in protein structure predictions, molecular docking, stability of drug receptor interactions, deep learning and support vector machine in drug design. The third part of the book is dedicated to special topics, including dedicated chapters on topics ranging from de design of green pharmaceuticals to computational toxicology. The final part is dedicated to present the available tools and databases, including QSAR databases, free tools and databases in ligand and structure-based drug design, and machine learning resources for drug design. The final chapters discuss different web servers used for identification of various drug candidates. Presents chemometrics, cheminformatics and machine learning methods under a single reference Showcases the different structure-based, ligand-based and machine learning tools currently used in drug design Highlights special topics of computational drug design and available tools and databases

Computational Drug Discovery

Vasanthanathan Poongavanam,Vijayan Ramaswamy
Computational Drug Discovery Book PDF

Author : Vasanthanathan Poongavanam,Vijayan Ramaswamy
Publisher : John Wiley & Sons
Page : 882 pages
File Size : 44,7 Mb
Release : 2024-01-19
Category : Science
ISBN : 9783527840731

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Computational Drug Discovery 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.

Computational Approaches in Biotechnology and Bioinformatics

Pranav Deepak Pathak,Roshani Raut,Sebastian Jaramillo-Isaza,Pradnya Borkar,Rutvij H. Jhaveri
Computational Approaches in Biotechnology and Bioinformatics Book PDF

Author : Pranav Deepak Pathak,Roshani Raut,Sebastian Jaramillo-Isaza,Pradnya Borkar,Rutvij H. Jhaveri
Publisher : CRC Press
Page : 404 pages
File Size : 53,6 Mb
Release : 2024-05-27
Category : Technology & Engineering
ISBN : 9781040008805

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Computational Approaches in Biotechnology and Bioinformatics by Pranav Deepak Pathak,Roshani Raut,Sebastian Jaramillo-Isaza,Pradnya Borkar,Rutvij H. Jhaveri Pdf

Volume 1 of Computational Approaches in Bioengineering—Computational Approaches in Biotechnology and Bioinformatics—explores many significant topics of biomedical engineering and bioinformatics in an easily understandable format. It explores recent developments and applications in bioinformatics, biomechanics, artificial intelligence (AI), signal processing, wearable sensors, biomaterials, cell biology, synthetic biology, biostatistics, prosthetics, big data, and algorithms. From applications of biomaterials in advanced drug delivery systems to the role of big data, AI, and machine learning in disease diagnosis and treatment, the book will help readers understand how these technologies are being applied across the areas of biomedical engineering, bioinformatics, and healthcare. The chapters also include case studies on the role of medical robots in surgery and the determination of protein structure using genetic algorithms. The contributors are all leading experts across multiple disciplines and provide chapters that truly represent a complete view of these state-of-the-art technologies. FEATURES Covers a wide range of subjects from biomedical engineering like wearable devices, biomaterials, synthetic biology, phytochemical extraction, and prosthetics Explores AI, machine learning, big data analysis, and algorithms in biomedical engineering and bioinformatics in an easily understandable format Includes case studies on the role of medical robots in surgery and the determination of protein structure using genetic algorithms Discusses genetic diagnosis, classification, and risk prediction in cancer using next-generation sequencing in oncology This book is ideally designed for biomedical professionals, biomedical engineers, healthcare professionals, data engineers, clinicians, physicians, medical students, hospital directors, clinical researchers, and others who work in the field of artificial intelligence, bioinformatics, and computational biology.

Computational and Experimental Studies in Alzheimer's Disease

Kunal Bhattacharya,Atanu Bhattacharjee
Computational and Experimental Studies in Alzheimer s Disease Book PDF

Author : Kunal Bhattacharya,Atanu Bhattacharjee
Publisher : CRC Press
Page : 210 pages
File Size : 53,8 Mb
Release : 2024-03-29
Category : Science
ISBN : 9781003857341

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Computational and Experimental Studies in Alzheimer's Disease by Kunal Bhattacharya,Atanu Bhattacharjee Pdf

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.

Physico-chemical and Computational Approaches to Drug Discovery

Javier Luque,Xavier Barril
Physico chemical and Computational Approaches to Drug Discovery Book PDF

Author : Javier Luque,Xavier Barril
Publisher : Royal Society of Chemistry
Page : 443 pages
File Size : 40,8 Mb
Release : 2012
Category : Medical
ISBN : 9781849733533

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Physico-chemical and Computational Approaches to Drug Discovery by Javier Luque,Xavier Barril Pdf

This title covers a wide range of topics relevant to the development of drugs. It provides a comprehensive description of the major methodological strategies available for rational drug discovery.

Advances in Protein Molecular and Structural Biology Methods

Timir Tripathi,Vikash Kumar Dubey
Advances in Protein Molecular and Structural Biology Methods Book PDF

Author : Timir Tripathi,Vikash Kumar Dubey
Publisher : Academic Press
Page : 716 pages
File Size : 47,8 Mb
Release : 2022-01-14
Category : Science
ISBN : 9780323902656

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Advances in Protein Molecular and Structural Biology Methods by Timir Tripathi,Vikash Kumar Dubey Pdf

Advances in Protein Molecular and Structural Biology Methods offers a complete overview of the latest tools and methods applicable to the study of proteins at the molecular and structural level. The book begins with sections exploring tools to optimize recombinant protein expression and biophysical techniques such as fluorescence spectroscopy, NMR, mass spectrometry, cryo-electron microscopy, and X-ray crystallography. It then moves towards computational approaches, considering structural bioinformatics, molecular dynamics simulations, and deep machine learning technologies. The book also covers methods applied to intrinsically disordered proteins (IDPs)followed by chapters on protein interaction networks, protein function, and protein design and engineering. It provides researchers with an extensive toolkit of methods and techniques to draw from when conducting their own experimental work, taking them from foundational concepts to practical application. Presents a thorough overview of the latest and emerging methods and technologies for protein study Explores biophysical techniques, including nuclear magnetic resonance, X-ray crystallography, and cryo-electron microscopy Includes computational and machine learning methods Features a section dedicated to tools and techniques specific to studying intrinsically disordered proteins

Application of Natural Products in SARS-CoV-2

Kamal Niaz
Application of Natural Products in SARS CoV 2 Book PDF

Author : Kamal Niaz
Publisher : Elsevier
Page : 548 pages
File Size : 41,8 Mb
Release : 2022-10-20
Category : Medical
ISBN : 9780323950480

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Application of Natural Products in SARS-CoV-2 by Kamal Niaz Pdf

Application of Natural Products in SARS-CoV-2 examines the potential for natural products to treat COVID-19, bringing together the most recent research. SARS-CoV-2 is a novel disease H54 that is still being researched despite being globally prevalent. There are still few proven treatments, so repurposing existing drugs and treatments is essential. While there have been many articles published on the subject, this book is the first to bring together data and research on the topic. It includes information about molecular mechanism, dosage and safety profiles, and an essential resource for all scientists and researchers working to combat SARS-CoV-2. Collates known data and research on COVID-19 and natural products in a single and easy to find place Includes information about molecular mechanism, dosage and safety profiles Provides information from a diverse group of academics and industrial scientists