Computational Approaches In Drug Discovery Development And Systems Pharmacology
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Computational Approaches In Drug Discovery Development And Systems Pharmacology
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Author : Rupesh Kumar Gautam
language : en
Publisher: Elsevier
Release Date : 2023-02-15
Computational Approaches In Drug Discovery Development And Systems Pharmacology written by Rupesh Kumar Gautam and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-02-15 with Medical categories.
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
Applications Of Computational Tools In Drug Design And Development
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Author : S.N. Koteswara Rao G.
language : en
Publisher: Springer Nature
Release Date : 2025-05-20
Applications Of Computational Tools In Drug Design And Development written by S.N. Koteswara Rao G. and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-05-20 with Medical categories.
This book provides a comprehensive overview of the role of computers and computational tools at different stages of drug discovery and development. Designed to meet the needs of a beginner to advanced learner, the book provides the information on the tools, how they work, with the latest reports on applications in drug design, drug delivery and building network pharmacology models. Part I explores the pharmacological aspects, covering computational simulation of drug delivery at the molecular level, modeling for formulation design, and the revolutionary use of computational fluid dynamics in pharmaceutical processes. Specific applications such as pharmaceutical die filling processes, inhalation aerosol-based targeted drug delivery, and the development of inhalation compounds using in silico modeling tools are discussed. The use of computational tools in cheminformatics and their application in preformulation perspectives for drug delivery are also included. Part II expands the scope to include solubility prediction, absorption prediction, protein binding prediction, bio-permeability prediction, toxicity prediction, and metabolism prediction. It covers the identification of potential sites of metabolism in lead molecules and computer-assisted simulation studies to understand drug-polymer interactions. Recent advances in drug likeness screening using software and online tools are also reviewed. Part III focuses on specific therapeutic areas. The chapters examine the mechanistic understanding of anti-Alzheimer's agents, the design of novel antidiabetic agents, and the exploration of drug design for atherosclerosis. It also covers modern computational intelligence-based drug repurposing for cancer therapeutics, computational analyses of the mechanism of action of antiepileptic agents, and rational approaches for designing antihypertensive agents. The final chapters explore drug discovery and computational strategies in the context of multi-drug-resistant tuberculosis and the network pharmacology approach to uncover the pharmacological mechanisms of natural products. The book will be a useful reference for researchers, students and professionals in the field of life sciences, chemistry, pharmaceutics and bioinformatics.
Computational Methods For Rational Drug Design
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Author : Mithun Rudrapal
language : en
Publisher: John Wiley & Sons
Release Date : 2025-02-05
Computational Methods For Rational Drug Design written by Mithun Rudrapal and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-02-05 with Science categories.
Comprehensive resource covering computational tools and techniques for the development of cost-effective drugs to combat diseases, with specific disease examples Computational Methods for Rational Drug Design covers the tools and techniques of drug design with applications to the discovery of small molecule-based therapeutics, detailing methodologies and practical applications and addressing the challenges of techniques like AI/ML and drug design for unknown receptor structures. Divided into 23 chapters, the contributors address various cutting-edge areas of therapeutic importance such as neurodegenerative disorders, cancer, multi-drug resistant bacterial infections, inflammatory diseases, and viral infections. Edited by a highly qualified academic with significant research contributions to the field, Computational Methods for Rational Drug Design explores topics including: Computer-assisted methods and tools for structure- and ligand-based drug design, virtual screening and lead discovery, and ADMET and physicochemical assessments In silico and pharmacophore modeling, fragment-based design, de novo drug design and scaffold hopping, network-based methods and drug discovery Rational design of natural products, peptides, enzyme inhibitors, drugs for neurodegenerative disorders, anti-inflammatory therapeutics, antibacterials for multi-drug resistant infections, and antiviral and anticancer therapeutics Protac and protide strategies in drug design, intrinsically disordered proteins (IDPs) in drug discovery and lung cancer treatment through ALK receptor-targeted drug metabolism and pharmacokinetics Helping readers seamlessly navigate the challenges of drug design, Computational Methods for Rational Drug Design is an essential reference for pharmaceutical and medicinal chemists, biochemists, pharmacologists, and phytochemists, along with molecular modeling and computational drug discovery professionals.
Artificial Intelligence And Machine Learning In Drug Design And Development
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Author : Abhirup Khanna
language : en
Publisher: John Wiley & Sons
Release Date : 2024-06-21
Artificial Intelligence And Machine Learning In Drug Design And Development written by Abhirup Khanna and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-06-21 with Computers categories.
The book is a comprehensive guide that explores the use of artificial intelligence and machine learning in drug discovery and development covering a range of topics, including the use of molecular modeling, docking, identifying targets, selecting compounds, and optimizing drugs. The intersection of Artificial Intelligence (AI) and Machine Learning (ML) within the field of drug design and development represents a pivotal moment in the history of healthcare and pharmaceuticals. The remarkable synergy between cutting-edge technology and the life sciences has ushered in a new era of possibilities, offering unprecedented opportunities, formidable challenges, and a tantalizing glimpse into the future of medicine. AI can be applied to all the key areas of the pharmaceutical industry, such as drug discovery and development, drug repurposing, and improving productivity within a short period. Contemporary methods have shown promising results in facilitating the discovery of drugs to target different diseases. Moreover, AI helps in predicting the efficacy and safety of molecules and gives researchers a much broader chemical pallet for the selection of the best molecules for drug testing and delivery. In this context, drug repurposing is another important topic where AI can have a substantial impact. With the vast amount of clinical and pharmaceutical data available to date, AI algorithms find suitable drugs that can be repurposed for alternative use in medicine. This book is a comprehensive exploration of this dynamic and rapidly evolving field. In an era where precision and efficiency are paramount in drug discovery, AI and ML have emerged as transformative tools, reshaping the way we identify, design, and develop pharmaceuticals. This book is a testament to the profound impact these technologies have had and will continue to have on the pharmaceutical industry, healthcare, and ultimately, patient well-being. The editors of this volume have assembled a distinguished group of experts, researchers, and thought leaders from both the AI, ML, and pharmaceutical domains. Their collective knowledge and insights illuminate the multifaceted landscape of AI and ML in drug design and development, offering a roadmap for navigating its complexities and harnessing its potential. In each section, readers will find a rich tapestry of knowledge, case studies, and expert opinions, providing a 360-degree view of AI and ML’s role in drug design and development. Whether you are a researcher, scientist, industry professional, policymaker, or simply curious about the future of medicine, this book offers 19 state-of-the-art chapters providing valuable insights and a compass to navigate the exciting journey ahead. Audience The book is a valuable resource for a wide range of professionals in the pharmaceutical and allied industries including researchers, scientists, engineers, and laboratory workers in the field of drug discovery and development, who want to learn about the latest techniques in machine learning and AI, as well as information technology professionals who are interested in the application of machine learning and artificial intelligence in drug development.
Green Ai Powered Intelligent Systems For Disease Prognosis
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Author : Khanna, Ashish
language : en
Publisher: IGI Global
Release Date : 2024-08-23
Green Ai Powered Intelligent Systems For Disease Prognosis written by Khanna, Ashish and has been published by IGI Global this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-08-23 with Medical categories.
Experts in Medicine are under new pressures of advancing their studies while also reducing the impact they leave on the environment. Researchers within the fields of bio-neuro informatics, healthcare, engineering, and medical sciences require a dynamic platform that bridges the realms of academia, science, industry, and innovation. Green AI-Powered Intelligent Systems for Disease Prognosis facilitates a crossroads for a diverse audience interested in these two seldom coalesced concepts. Academicians, scientists, researchers, professionals, decision-makers, and even aspiring scholars all find a space to contribute, collaborate, and learn within the platform that this book provides. The book's thematic coverage is unequivocally compelling; by exploring the intersections of bio-neuro informatics, healthcare, engineering, and medical sciences, it captures the spirit of interdisciplinary research. It delves into well-established domains while also casting a spotlight on emerging trends that have the potential to reshape our understanding of these fields. Two prominent tracks form the backbone of the book's content. The first covers the Bioinformatics and Data Mining of Biological Data (BiDMBD), and unravels the intricacies of biomedical computation, signal analysis, clinical decision support, and health data mining. This approach holds a treasure trove of insights into the mechanisms of health data acquisition, clinical informatics, and the representation of healthcare knowledge. The second covers Biomedical Informatics and is a symposium of computational modeling, genomics, and proteomics. Here, the fusion of data science with medical sciences takes center stage.
Computational Approaches In Drug Discovery And Precision Medicine
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Author : Zunnan Huang
language : en
Publisher: Frontiers Media SA
Release Date : 2021-03-15
Computational Approaches In Drug Discovery And Precision Medicine written by Zunnan Huang 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 2021-03-15 with Science categories.
Machine Learning For Neurodegenerative Disorders
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Author : Biswajit Jena
language : en
Publisher: CRC Press
Release Date : 2025-03-31
Machine Learning For Neurodegenerative Disorders written by Biswajit Jena and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-03-31 with Science categories.
This book explores the application of machine learning to the understanding, early diagnosis, and management of neurodegenerative disorders. With a specific focus on its role in ongoing clinical trials, the book covers essential topics such as data collection, pre-processing, feature extraction, model development, and validation techniques. It delves into the applications of neuroimaging techniques like magnetic resonance imaging (MRI), computed tomography (CT), and positron emission tomography (PET) in the diagnosis and understanding of neurodegenerative disorders. Additionally, the book examines various machine-learning algorithms employed for biomarker discovery in neurodegenerative disorders. It highlights the role of neuroinformatics and big data analysis in advancing the understanding and management of neurodegenerative disorders. Furthermore, the book reviews future prospects and presents the ethical considerations and regulatory challenges associated with implementing machine learning approaches in the diagnosis, treatment, and prevention of neurodegenerative disorders. This comprehensive resource is intended for neuroscientists, students, researchers, and neurologists to understand the emerging scope of machine learning in neurodegenerative disorders.
Overcoming Obstacles In Drug Discovery And Development
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Author : Kan He
language : en
Publisher: Elsevier
Release Date : 2023-05-18
Overcoming Obstacles In Drug Discovery And Development written by Kan He and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-05-18 with Medical categories.
Overcoming Obstacles in Drug Discovery and Development uses real-world case studies to illustrate how critical thinking and problem solving skills are applied in the discovery and development of drugs. It also shows how developing critical thinking to overcome issues plays an essential role in the process. Modern drug discovery and development is a highly complex undertaking that requires scientific and professional expertise to be successful. After the identification of a molecular entity for treating a medical condition, challenges inevitably arise during the subsequent development to understand and characterize the biological profile; feedback from scientists is used to fine-tune the molecular entity to obtain an effective and safe product. In this process, the discovery team may identify unexpected safety issues and new medical disorders for treatment by the molecular entity. Invariably inherent in this complex undertaking are miscues, mistakes, and unexpected problems that can derail development and throw timetables into disarray, potentially leading to failure in the development of a medically useful drug. Addressing critical unexpected problems during development often requires scientists to utilize critical thinking and imaginative problem-solving skills. Overcoming Obstacles in Drug Discovery and Development will be essential to young scientists to help learn the skills to successfully face challenges, learn from mistakes, and further develop critical thinking skills. It will also be beneficial to experienced researchers who can learn from the case studies of successful and unsuccessful drug development. - Provides real-world case studies in drug discovery and the development of drugs - Illustrates the use of critical thinking and problem solving in approaching preclinical and clinical problems in drug discovery and development - Illustrates and analyses examples of successes and failures in drug discovery and development that have not previously been reported
Systems And Synthetic Biology
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Author : Vikram Singh
language : en
Publisher: Springer
Release Date : 2014-12-15
Systems And Synthetic Biology written by Vikram Singh and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-12-15 with Science categories.
This textbook has been conceptualized to provide a detailed description of the various aspects of Systems and Synthetic Biology, keeping the requirements of M.Sc. and Ph.D. students in mind. Also, it is hoped that this book will mentor young scientists who are willing to contribute to this area but do not know from where to begin. The book has been divided into two sections. The first section will deal with systems biology – in terms of the foundational understanding, highlighting issues in biological complexity, methods of analysis and various aspects of modelling. The second section deals with the engineering concepts, design strategies of the biological systems ranging from simple DNA/RNA fragments, switches and oscillators, molecular pathways to a complete synthetic cell will be described. Finally, the book will offer expert opinions in legal, safety, security and social issues to present a well-balanced information both for students and scientists.
Network Pharmacology And Traditional Medicine
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Author : Shao Li
language : en
Publisher: Frontiers Media SA
Release Date : 2020-10-08
Network Pharmacology And Traditional Medicine written by Shao Li 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 2020-10-08 with Medical categories.
This eBook is a collection of articles from a Frontiers Research Topic. Frontiers Research Topics are very popular trademarks of the Frontiers Journals Series: they are collections of at least ten articles, all centered on a particular subject. With their unique mix of varied contributions from Original Research to Review Articles, Frontiers Research Topics unify the most influential researchers, the latest key findings and historical advances in a hot research area! Find out more on how to host your own Frontiers Research Topic or contribute to one as an author by contacting the Frontiers Editorial Office: frontiersin.org/about/contact.