Cheminformatics Qsar And Machine Learning Applications For Novel Drug Development
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Cheminformatics Qsar And Machine Learning Applications For Novel Drug Development
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Author : Kunal Roy
language : en
Publisher: Elsevier
Release Date : 2023-05-23
Cheminformatics Qsar And Machine Learning Applications For Novel Drug Development written by Kunal Roy and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-05-23 with Medical categories.
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
Cheminformatics Qsar And Machine Learning Applications For Novel Drug Development
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Author : Kunal Roy
language : en
Publisher: Academic Press
Release Date : 2023-07-01
Cheminformatics Qsar And Machine Learning Applications For Novel Drug Development written by Kunal Roy and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-07-01 with Business & Economics categories.
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, statistical methods for QSAR, structure-based based screening, homology modeling in protein structure predictions, molecular docking, stability of drug receptor interactions, quantum chemical approaches, 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 the 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. Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development is an integrated reference for of pharmaceutical scientists presenting the tools alongside relevant case studies. Professionals involved with molecular modeling for pharmaceutical industries will also benefit from the practical presentation of the computational tools and case studies.
Understanding The Basics Of Qsar For Applications In Pharmaceutical Sciences And Risk Assessment
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Author : Kunal Roy
language : en
Publisher: Academic Press
Release Date : 2015-03-03
Understanding The Basics Of Qsar For Applications In Pharmaceutical Sciences And Risk Assessment written by Kunal Roy and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-03-03 with Medical categories.
Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment describes the historical evolution of quantitative structure-activity relationship (QSAR) approaches and their fundamental principles. This book includes clear, introductory coverage of the statistical methods applied in QSAR and new QSAR techniques, such as HQSAR and G-QSAR. Containing real-world examples that illustrate important methodologies, this book identifies QSAR as a valuable tool for many different applications, including drug discovery, predictive toxicology and risk assessment. Written in a straightforward and engaging manner, this is the ideal resource for all those looking for general and practical knowledge of QSAR methods. - Includes numerous practical examples related to QSAR methods and applications - Follows the Organization for Economic Co-operation and Development principles for QSAR model development - Discusses related techniques such as structure-based design and the combination of structure- and ligand-based design tools
Molecular Modeling And Docking Techniques For Drug Discovery And Design
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Author : Bhat, Ajmal Rashid
language : en
Publisher: IGI Global
Release Date : 2025-02-05
Molecular Modeling And Docking Techniques For Drug Discovery And Design written by Bhat, Ajmal Rashid and has been published by IGI Global this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-02-05 with Medical categories.
In the realm of pharmaceutical research, the challenge of efficiently discovering and designing new drugs to combat diseases is ever-present. Traditional approaches to drug discovery often rely on time-consuming and costly experimental methods, leading to lengthy development timelines and high failure rates. This problem is exacerbated by the complexity of molecular interactions and the vast chemical space to explore. As a result, there is a pressing need for innovative solutions that can streamline the drug discovery process and improve its success rate. Molecular Modeling and Docking Techniques for Drug Discovery and Design addresses this critical challenge by offering a comprehensive guide to advanced computational methods in pharmaceutical research. Edited by leading experts in the field, the book provides insights into molecular modeling, docking, and other computational approaches that can significantly accelerate the drug discovery process. By leveraging computational tools and software, researchers can simulate molecular interactions, predict drug efficacy, and optimize chemical structures with greater speed and accuracy than traditional experimental methods.
Advances In Computational Intelligence For The Healthcare Industry 4 0
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Author : Shah, Imdad Ali
language : en
Publisher: IGI Global
Release Date : 2024-04-26
Advances In Computational Intelligence For The Healthcare Industry 4 0 written by Shah, Imdad Ali and has been published by IGI Global this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-04-26 with Medical categories.
In the dynamic environment of healthcare, the fusion of Computational Intelligence and Healthcare Industry 4.0 has enabled remarkable advancements in disease detection and analysis. However, a critical challenge persists – the limitations of current computational intelligence approaches in dealing with small sample sizes. This setback hampers the performance of these innovative models, hindering their potential impact on medical applications. As we stand at the crossroads of technological innovation and healthcare evolution, the need for a solution becomes paramount. Advances in Computational Intelligence for the Healthcare Industry 4.0 is a comprehensive guide addressing the very heart of this challenge. Designed for academics, researchers, healthcare professionals, and stakeholders in Healthcare Industry 4.0, this book serves as a source of innovation. It not only illuminates the complexities of computational intelligence in healthcare but also provides a roadmap for overcoming the limitations posed by small sample sizes. From fundamental principles to innovative concepts, this book offers a holistic perspective, shaping the future of healthcare through the lens of computational intelligence and Healthcare Industry 4.0.
Natural Products For Antibacterial Drug Development Recent Advancement Of Computational Approach
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Author : Tripti Sharma
language : en
Publisher: Springer Nature
Release Date : 2024-12-12
Natural Products For Antibacterial Drug Development Recent Advancement Of Computational Approach written by Tripti 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 2024-12-12 with Science categories.
The book focuses on the rampant use of higher-dose antibiotics in human routine consumption and how it leads to bacterial resistance to multiple drugs. Book chapters focus on the result of their overuses and concomitant misuses, and how antibiotics have become synonymous with the unending hellish experience that is antimicrobial resistance by pathogenic microbes. It also talks about the challenges associated with the treatment of bacterial infections and challenges to mankind due to the development of high rates of antibiotic resistance. This book also provides information about developments of antibacterial drugs from natural sources. In addition, it also covers different computational approaches used for antibacterial drug development from natural sources in recent times. Finally, the book also elucidates a detailed outline of bacterial resistance status, current treatment methods, natural products as an opportunity for the development of potent druggable candidates, and methods of antibacterial drug development. This book serves as a great resource for students, researchers, and academicians in the field of pharmacology.
Revolutionizing Drug Discovery Cutting Edge Computational Techniques
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Author :
language : en
Publisher: Academic Press
Release Date : 2025-04-03
Revolutionizing Drug Discovery Cutting Edge Computational Techniques written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-04-03 with Medical categories.
Revolutionizing Drug Discovery: Cutting-Edge Computational Techniques, Volume 103 is an essential guide for professionals, researchers, and students in the pharmaceutical and biotech industries, providing an in-depth look at how computational methods transform drug development. Chapters in this new release include Innovative Computational Approaches in Drug Discovery and Design, Advanced Molecular Modeling of Proteins: Methods, Breakthroughs, and Future Prospects, Predictive Cavity and Binding Site Identification: Techniques and Applications, ADMET Tools in the Digital Era: Applications and Limitations, Essential Database Resources for Modern Drug Discovery, Deep Learning for Drug Design and Development, and much more.Other sections cover Molecular Docking and Structure-Based Drug Design: From Theory to Practice, Molecular Dynamics Simulations: Insights into Protein and Protein-Ligand Interactions, Targeting Disease: Computational Approaches for Drug Target Identification, High-throughput computational Screening for Lead Discovery and Development, Harnessing Machine Learning for Rational Drug Design, Identifying Novel Drug Targets with Computational Precision, Computational Exploration of Viral Cell Membrane Structures for Identifying Novel Therapeutic Target, and many more interesting topics. - Offers expert insights from leading authorities on computational techniques in drug discovery, ensuring readers gain accurate, cutting-edge knowledge - Includes illustrative graphics and case studies to enhance comprehension and engagement for readers across disciplines - Provides forward-looking perspectives on the role of computational methods in drug development, highlighting both current advancements and future trends
Bioinformatics And Beyond
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Author : Moolchand Sharma
language : en
Publisher: CRC Press
Release Date : 2025-03-19
Bioinformatics And Beyond written by Moolchand Sharma and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-03-19 with Technology & Engineering categories.
This book is a comprehensive exploration of the dynamic interplay between bioinformatics and artificial intelligence (AI) within the healthcare landscape. This book introduces readers to the foundational principles of bioinformatics and AI, elucidating their integration and collaborative potential. Bioinformatics and Beyond: AI Applications in Healthcare explores the transformative impact of data-driven insights, showcasing the applications of machine learning in diagnostics, personalized medicine, and genomic advancements. The book unveils the pivotal role AI plays in accelerating pharmaceutical research. Moreover, it addresses the practical implementation of AI in clinical decision support systems, while also critically examining challenges and ethical considerations associated with these technologies. Finally, the book looks toward the future, envisioning emerging trends and technologies that promise to reshape the future of healthcare. Aimed at professionals, researchers, and students across diverse disciplines, this book serves as an invaluable guide to understanding and navigating the evolving landscape of AI applications in healthcare. This book is tailored to meet the needs of scientists, researchers, practitioners, professionals, and educators actively engaged in the realms of bioinformatics, artificial intelligence, and healthcare. It will be an indispensable resource for those seeking advanced strategies to address challenges and harness opportunities in the rapidly evolving fields of medical and biomedical research.
Computational Phytochemistry
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Author : Satyajit Dey Sarker
language : en
Publisher: Elsevier
Release Date : 2024-03-06
Computational Phytochemistry written by Satyajit Dey Sarker and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-03-06 with Science categories.
Computational Phytochemistry, Second Edition, explores how recent advances in computational techniques and methods have been embraced by phytochemical researchers to enhance many of their operations, refocusing and expanding the possibilities of phytochemical studies. By applying computational aids and mathematical models to extraction, isolation, structure determination, and bioactivity testing, researchers can obtain highly detailed information about phytochemicals and optimize working approaches.This book aims to support and encourage researchers currently working with or looking to incorporate computational methods into their phytochemical work. Topics in this book include computational methods for predicting medicinal properties, optimizing extraction, isolating plant secondary metabolites, and building dereplicated phytochemical libraries. The roles of high-throughput screening, spectral data for structural prediction, plant metabolomics, and biosynthesis are all reviewed before the application of computational aids for assessing bioactivities and virtual screening is discussed. Illustrated with detailed figures and supported by practical examples, this book is an indispensable guide for all those involved with the identification, extraction, and application of active agents from natural products.This new edition captures remarkable advancements in mathematical modeling and computational methods that have been incorporated in phytochemical research, addressing, e.g., extraction, isolation, structure determination, and bioactivity testing of phytochemicals. - Includes step-by-step protocols for various computational and mathematical approaches applied to phytochemical research - Features clearly illustrated chapters contributed by highly reputable researchers - Covers all key areas in phytochemical research, including virtual screening and metabolomics
Developments And Advances In Defense And Security
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Author : Álvaro Rocha
language : en
Publisher: Springer Nature
Release Date : 2026-05-06
Developments And Advances In Defense And Security written by Álvaro Rocha and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2026-05-06 with Computers categories.
This book gathers high-quality research papers presented at MICRADS ́24 – the 2024 Multidisciplinary International Conference of Research Applied to Defense and Security, held at Universidad Bernardo O'Higgins, in Santiago, Chile, between July 17 and 19, 2024. The main topics covered are, Area A—systems, communication and defense: A1) information and communication technology in education; A2) simulation and computer vision in military applications; A3) analysis and signal Processing; A4) cybersecurity and cyberdefense; A5) computer networks, mobility and pervasive systems. Area B—strategy and political-administrative vision in defense: B1) air, space and maritime security and protection; B2) strategy, geopolitics and oceanopolitics; B3) administration, economics and logistics applied to defense; B4) leadership and e-leadership B5) military marketing; B6) health informatics in military applications; B7) ethics in the context of military operations; B8) operational law (DICA and DD. HH.); B9) air, space and cyberspace power; B10) legislation on cybersecurity and cyberdefense. And Area C—engineering and technologies applied to defense: C1) wearable technology and assistance devices; C2) military naval engineering; C3) weapons and combat systems; C4) chemical, biological and nuclear defense; C5) defense engineering (general); C6) energy efficiency; C7) artificial intelligence and machine learning; C8) unmanned platforms.