Recent Advances In Computer Aided Drug Designing

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Recent Advances in Computer Aided Drug Designing

Author : Ashutosh Mani,Akhil Varshney
Publisher : Unknown
Page : 0 pages
File Size : 45,6 Mb
Release : 2021
Category : Computer-aided design
ISBN : 1536197394

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Recent Advances in Computer Aided Drug Designing by Ashutosh Mani,Akhil Varshney Pdf

We are extremely happy to introduce our new book, Recent Advances in Computer Aided Drug Designing. While interacting with many researchers in the field of biotechnology and allied sciences, we felt that there was need for a book that could easily bridge the gap between in silico methods applied in structural bioinformatics for drug designing and wet lab workers. Today, when computational skills in biology and biomedical research are in high demand, this book presents updated content for methods and tools applicable in modern computer-aided drug designing. Researchers are pouring knowledge into databases that are publicly available and laboratories across the globe are accessing this information for analysis and further investigation. There is a battery of data scientists involved in development and maintenance of online databases. Alongside them, there is another class of programmers and scientists involved in development of software tools for analysis of this data. Modern tools based on machine learning are available to provide accuracy and efficiency with speedy analysis of biological and biomedical data. In many cases, analysis of readily available biological data helps to decide future directions for laboratory work. Indications obtained from such analytics save time and resources which could be very crucial in general. Publicly available protein three-dimensional structure and drug databank libraries have facilitated the drug discovery process. Millions of drugs can be screened in a few hours by using virtual screening tools. Molecular viewing tools can be used to visualize macromolecules and their interactions with drugs. Findings from such studies are being used to validate results directly in laboratories.Efforts have been made to cover all areas relevant for computer-aided drug designing to allow this book to serve as a standard reference book and meet the requirements of graduate students and researchers working in drug design and structural bioinformatics. Some chapters are dedicated to basic concepts in computer-aided drug discovery while other chapters present applications of the available tools in the field. Contents from exemplary method-based chapters are easy to follow and will help new researchers in applying contemporary tools for their studies. The book will also stimulate programmers and data scientists interested in developing tools for structural bioinformatics applications to develop new and improved versions of software. Chapters presenting the basic concepts of methods involved in drug design will help new learners in the field to meet the challenges of designing novel therapeutics by using computational tools. Cross-disciplinary research is in trend nowadays and such investigations involving experts of their respective fields are highly promising and fruitful. Drug discovery requires experts from health sciences and medical sciences, molecular biologists, bioinformaticians, biotechnologists, biochemists, statisticians, biophysicists and clinicians. For a complete piece of translated product such as a drug, inputs from specialist researchers are needed. Modern rational drug discovery approaches are truly inter-disciplinary fields which require a systems biology approach for successful ventures. This book covers all steps of drug design, from drug target identification to intermediate steps to successful clinical trials, making it truly essential for modern researchers in the drug discovery and structural bioinformatics fields.

Computer-Aided Drug Design

Author : Dev Bukhsh Singh
Publisher : Springer Nature
Page : 308 pages
File Size : 55,6 Mb
Release : 2020-10-09
Category : Medical
ISBN : 9789811568152

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Computer-Aided Drug Design by Dev Bukhsh Singh Pdf

This book provides up-to-date information on bioinformatics tools for the discovery and development of new drug molecules. It discusses a range of computational applications, including three-dimensional modeling of protein structures, protein-ligand docking, and molecular dynamics simulation of protein-ligand complexes for identifying desirable drug candidates. It also explores computational approaches for identifying potential drug targets and for pharmacophore modeling. Moreover, it presents structure- and ligand-based drug design tools to optimize known drugs and guide the design of new molecules. The book also describes methods for identifying small-molecule binding pockets in proteins, and summarizes the databases used to explore the essential properties of drugs, drug-like small molecules and their targets. In addition, the book highlights various tools to predict the absorption, distribution, metabolism, excretion (ADME) and toxicity (T) of potential drug candidates. Lastly, it reviews in silico tools that can facilitate vaccine design and discusses their limitations.

CADD and Informatics in Drug Discovery

Author : Mithun Rudrapal,Johra Khan
Publisher : Springer Nature
Page : 370 pages
File Size : 46,8 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.

Computer-Aided Drug Design and Delivery Systems

Author : Ahindra Nag,Baishakhi Dey
Publisher : McGraw Hill Professional
Page : 240 pages
File Size : 46,5 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

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

Author : Mithun Rudrapal,Chukwuebuka Egbuna
Publisher : Elsevier
Page : 324 pages
File Size : 54,6 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

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

Author : Sanjeev Kumar Singh
Publisher : Springer Nature
Page : 334 pages
File Size : 41,7 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.

Molecular Docking for Computer-Aided Drug Design

Author : Mohane S. Coumar
Publisher : Academic Press
Page : 522 pages
File Size : 55,9 Mb
Release : 2021-02-17
Category : Medical
ISBN : 9780128223130

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Molecular Docking for Computer-Aided Drug Design by Mohane S. Coumar Pdf

Molecular Docking for Computer-Aided Drug Design: Fundamentals, Techniques, Resources and Applications offers in-depth coverage on the use of molecular docking for drug design. The book is divided into three main sections that cover basic techniques, tools, web servers and applications. It is an essential reference for students and researchers involved in drug design and discovery. Covers the latest information and state-of-the-art trends in structure-based drug design methodologies Includes case studies that complement learning Consolidates fundamental concepts and current practice of molecular docking into one convenient resource

Computer Aided Drug Design in Industrial Research

Author : E. C. Herrmann,Rainer Franke
Publisher : Springer
Page : 280 pages
File Size : 45,9 Mb
Release : 1995
Category : Medical
ISBN : UCSC:32106012168024

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Computer Aided Drug Design in Industrial Research by E. C. Herrmann,Rainer 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 Pharmaceutics and Drug Delivery

Author : Vikas Anand Saharan
Publisher : Springer Nature
Page : 767 pages
File Size : 42,9 Mb
Release : 2022-05-30
Category : Medical
ISBN : 9789811651809

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Computer Aided Pharmaceutics and Drug Delivery by Vikas Anand Saharan Pdf

This book examines the role of computer-assisted techniques for discovering, designing, optimizing and manufacturing new, effective, and safe pharmaceutical formulations and drug delivery systems. The book discusses computational approaches, statistical modeling and molecular modeling for the development and safe delivery of drugs in humans. The application of concepts of QbD (Quality by Design), DoE (Design of Experiments), artificial intelligence and in silico pharmacokinetic assessment/simulation have been made a lot easier with the help of commercial software and expert systems. This title provides in-depth knowledge of such useful software with illustrations from the latest researches. The book also fills in the gap between pharmaceutics and molecular modeling at micro, meso and maro scale by covering topics such as advancements in computer-aided Drug Design (CADD), drug-polymer interactions in drug delivery systems, molecular modeling of nanoparticles and pharmaceutics/bioinformatics. This book provides abundant applications of computers in formulation designing and characterization are provided as examples, case studies and illustrations. Short reviews of software, databases and expert systems have also been added to culminate the interest of readers for novel applications in formulation development and drug delivery. Computer-aided pharmaceutics and drug delivery is an authoritative reference source for all the latest scholarly update on emerging developments in computed assisted techniques for drug designing and development. The book is ideally designed for pharmacists, medical practitioners, students and researchers.

Applied Computer-Aided Drug Design: Models and Methods

Author : Igor José dos Santos Nascimento
Publisher : Bentham Science Publishers
Page : 366 pages
File Size : 55,6 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 Discovery

Author : Wei Zhang
Publisher : Humana
Page : 0 pages
File Size : 47,6 Mb
Release : 2016-06-07
Category : Medical
ISBN : 1493935194

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Computer-Aided Drug Discovery by Wei Zhang Pdf

This detailed volume examines computer-aided drug discovery (CADD), a crucial component of modern drug discovery programs that is widely utilized to identity and optimize bioactive compounds for the development of new drugs. With a focus on the methods that are commonly used in the early stage of drug discovery, chapters explore computer simulation, structure prediction, conformational sampling, binding site mapping, docking and scoring, in silico screening, and fragment-based drug design. In addition to the state-of-the-art theoretical concept, this book also includes step-by-step, readily reproducible computational protocols as well as examples of various CADD strategies. The limitations and potential pitfalls of different computational methods are discussed by experts, and tips and advice for their applications are suggested. Practical and thorough, Computer-Aided Drug Discovery serves as an ideal addition to the Methods in Pharmacology and Toxicology series, guiding researchers toward their lab’s goals with this exciting and versatile technology.

Recent Advances in Drug Delivery Technology

Author : Keservani, Raj K.,Sharma, Anil K.,Kesharwani, Rajesh Kumar
Publisher : IGI Global
Page : 510 pages
File Size : 47,9 Mb
Release : 2016-08-24
Category : Medical
ISBN : 9781522507550

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Recent Advances in Drug Delivery Technology by Keservani, Raj K.,Sharma, Anil K.,Kesharwani, Rajesh Kumar Pdf

Technological innovations have become the impetus for continuous developments in medical research. With the assistance of new technologies, effective drug delivery techniques have been improved for optimal patient care. Recent Advances in Drug Delivery Technology is a pivotal reference source for the latest scholarly research on the application of pharmaceutical technology to optimize techniques for drug delivery in patients. Focusing on novel approaches in pharmaceutical science, this book is ideally designed for medical practitioners, upper-level students, scientists, and researchers.

Antiviral computer-aided drug design

Author : DIMITRIOS VLACHAKIS
Publisher : Lulu.com
Page : 114 pages
File Size : 54,7 Mb
Release : 2012-09-24
Category : Science
ISBN : 9781300229742

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Antiviral computer-aided drug design by DIMITRIOS VLACHAKIS Pdf

More than 170 million people worldwide are currently chronically infected with the Hepatitis C virus. Similarly, Dengue fever infects 50 million per year in central Africa. It is the same story for so many other viruses that are members of the flaviviridae family. Disproportionally to the severity of an infection with almost all members of Flaviviridae, no specific antiviral therapy is available today. There are drugs neither for the treatment nor for the prevention upon infection. Scientists have isolated various proteins and extensively study some of them in an attempt to get information that will eventually be combined to a strategy against the viruses. Herein, an effort is made to describe the current status of antiviral research within flaviviridae, homology modelling and structure based drug design techniques that may soon lead to new generation of stratagems against flaviviridae. Finally, insights into novel technologies in drug design technology are provided.

Chemical Genomics

Author : Haian Fu
Publisher : Cambridge University Press
Page : 359 pages
File Size : 40,7 Mb
Release : 2012-02-13
Category : Science
ISBN : 9781107377585

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Chemical Genomics by Haian Fu Pdf

Advances in chemistry, biology and genomics coupled with laboratory automation and computational technologies have led to the rapid emergence of the multidisciplinary field of chemical genomics. This edited text, with contributions from experts in the field, discusses the new techniques and applications that help further the study of chemical genomics. The beginning chapters provide an overview of the basic principles of chemical biology and chemical genomics. This is followed by a technical section that describes the sources of small-molecule chemicals; the basics of high-throughput screening technologies; and various bioassays for biochemical-, cellular- and organism-based screens. The final chapters connect the chemical genomics field with personalized medicine and the druggable genome for future discovery of new therapeutics. This book will be valuable to researchers, professionals and graduate students in many fields, including biology, biomedicine and chemistry.

Computer Aided Drug Design in Industrial Research

Author : E.C. Herrmann,R. Franke
Publisher : Springer
Page : 254 pages
File Size : 45,6 Mb
Release : 2012-12-05
Category : Science
ISBN : 3662031426

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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.