Concepts And Experimental Protocols Of Modelling And Informatics In Drug Design

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Concepts and Experimental Protocols of Modelling and Informatics in Drug Design

Om Silakari,Pankaj Kumar Singh
Concepts and Experimental Protocols of Modelling and Informatics in Drug Design Book PDF

Author : Om Silakari,Pankaj Kumar Singh
Publisher : Academic Press
Page : 398 pages
File Size : 44,8 Mb
Release : 2020-11-05
Category : Medical
ISBN : 9780128205471

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Concepts and Experimental Protocols of Modelling and Informatics in Drug Design by Om Silakari,Pankaj Kumar Singh Pdf

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design discusses each experimental protocol utilized in the field of bioinformatics, focusing especially on computer modeling for drug development. It helps the user in understanding the field of computer-aided molecular modeling (CAMM) by presenting solved exercises and examples. The book discusses topics such as fundamentals of molecular modeling, QSAR model generation, protein databases and how to use them to select and analyze protein structure, and pharmacophore modeling for drug targets. Additionally, it discusses data retrieval system, molecular surfaces, and freeware and online servers. The book is a valuable source for graduate students and researchers on bioinformatics, molecular modeling, biotechnology and several members of biomedical field who need to understand more about computer-aided molecular modeling. Presents exercises with solutions to aid readers in validating their own protocol Brings a thorough interpretation of results of each exercise to help readers compare them to their own study Explains each parameter utilized in the algorithms to help readers understand and manipulate various features of molecules and target protein to design their study

Molecular Modelling and Drug Design

K Anand Solomon
Molecular Modelling and Drug Design Book PDF

Author : K Anand Solomon
Publisher : MJP Publisher
Page : 242 pages
File Size : 44,6 Mb
Release : 2019-06-05
Category : Science
ISBN : 8210379456XXX

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Molecular Modelling and Drug Design by K Anand Solomon Pdf

Molecular modelling is the scientific art of simulating chemicalor biological systems, so that computational methods can beapplied to understand the process concerned. Models usingcomputers are generated using mathematical equations and areevolved based on experimental information that is taken intoconsideration during model building. This book is anintroduction to the field of molecular modelling and drug designin which biological molecules effective in treating diseases arediscovered using in silico methods.

Chemoinformatics

Jürgen Bajorath
Chemoinformatics Book PDF

Author : Jürgen Bajorath
Publisher : Springer Science & Business Media
Page : 530 pages
File Size : 46,9 Mb
Release : 2008-02-04
Category : Medical
ISBN : 9781592598021

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Chemoinformatics by Jürgen Bajorath Pdf

In the literature, several terms are used synonymously to name the topic of this book: chem-, chemi-, or chemo-informatics. A widely recognized de- nition of this discipline is the one by Frank Brown from 1998 (1) who defined chemoinformatics as the combination of “all the information resources that a scientist needs to optimize the properties of a ligand to become a drug. ” In Brown’s definition, two aspects play a fundamentally important role: de- sion support by computational means and drug discovery, which distinguishes it from the term “chemical informatics” that was introduced at least ten years earlier and described as the application of information technology to ch- istry (not with a specific focus on drug discovery). In addition, there is of course “chemometrics,” which is generally understood as the application of statistical methods to chemical data and the derivation of relevant statistical models and descriptors (2). The pharmaceutical focus of many developments and efforts in this area—and the current popularity of gene-to-drug or si- lar paradigms—is further reflected by the recent introduction of such terms as “discovery informatics” (3), which takes into account that gaining kno- edge from chemical data alone is not sufficient to be ultimately successful in drug discovery. Such insights are well in accord with other views that the boundaries between bio- and chemoinformatics are fluid and that these d- ciplines should be closely combined or merged to significantly impact b- technology or pharmaceutical research (4).

Guidebook on Molecular Modeling in Drug Design

N. Claude Cohen
Guidebook on Molecular Modeling in Drug Design Book PDF

Author : N. Claude Cohen
Publisher : Elsevier
Page : 376 pages
File Size : 51,6 Mb
Release : 1996-05-16
Category : Science
ISBN : 9780080532332

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Guidebook on Molecular Modeling in Drug Design by N. Claude Cohen Pdf

Specially designed computer software is revolutionizing procedures for structured or rational drug design and discovery. The Guidebook on Molecular Modeling in Drug Design serves as a manual for the analysis ofmolecular structure and the correlation of these structures with pharmacological reactions. Intended as an introductory guide for advanced students and professionals with an interest in computer-assisted modeling for drug design and discovery, this bookwill also be of interest to medicinal and organic chemists, pharmaceutical researchers, pharmacologists, and biochemists who want to gain further insight into this rapidly advancing field. Molecular modeling is assuming an important role in the understanding of three-dimensional aspects in the specificity of drug-receptor interactions at the molecular level. This research area has become a well-established discipline in pharmaceutical research. It has created unprecedented opportunities in assisting medicinal chemists in the design of new therapeutic agents. Advances made in computer hardware and in theoretical medicinal chemistry have brought high-performance computing and graphics tools within reach of most academic and industrial laboratories, facilitating the development of useful approaches to rational drug design. The Guidebook on Molecular Modeling in Drug Design serves as a manual for the analysis of the molecular structure of biological molecules and drugs and the correlation of these structures with pharmacological actions. Intended as a guide for advanced students and professionals with an interest in computer-assisted modeling for drug design and discovery, this book will also be of interest to medicinal and organic chemists, pharmaceutical researchers, pharmacologists, and biochemists who want to gain further insight into this rapidly advancing field.

Molecular Modeling in Drug Design

Rebecca Wade,Outi Salo-Ahen
Molecular Modeling in Drug Design Book PDF

Author : Rebecca Wade,Outi Salo-Ahen
Publisher : MDPI
Page : 220 pages
File Size : 55,8 Mb
Release : 2019-03-26
Category : Science
ISBN : 9783038976141

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Molecular Modeling in Drug Design by Rebecca Wade,Outi Salo-Ahen Pdf

Since the first attempts at structure-based drug design about four decades ago, molecular modelling techniques for drug design have developed enormously, along with the increasing computational power and structural and biological information of active compounds and potential target molecules. Nowadays, molecular modeling can be considered to be an integral component of the modern drug discovery and development toolbox. Nevertheless, there are still many methodological challenges to be overcome in the application of molecular modeling approaches to drug discovery. The eight original research and five review articles collected in this book provide a snapshot of the state-of-the-art of molecular modeling in drug design, illustrating recent advances and critically discussing important challenges. The topics covered include virtual screening and pharmacophore modelling, chemoinformatic applications of artificial intelligence and machine learning, molecular dynamics simulation and enhanced sampling to investigate contributions of molecular flexibility to drug–receptor interactions, the modeling of drug–receptor solvation, hydrogen bonding and polarization, and drug design against protein–protein interfaces and membrane protein receptors.

Molecular Modelling and Drug Design

Vintner
Molecular Modelling and Drug Design Book PDF

Author : Vintner
Publisher : CRC Press
Page : 468 pages
File Size : 41,7 Mb
Release : 1994-05-03
Category : Medical
ISBN : 0849377722

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Molecular Modelling and Drug Design by Vintner Pdf

This book provides a myriad of fresh ideas and energetic approaches to the newer aspects of everyday drug modelling. With contributions from some of the best young talents of today, Molecular Modelling and Drug Design encourages a break from old traditions and probes the unexplored avenues of the modelling tool. The contributors' views act as a gauge to future trends in computer-aided drug design-an area that continues to expand and play an ever more significant role in drug discovery.

Drug Design

Darren R Flower
Drug Design Book PDF

Author : Darren R Flower
Publisher : Royal Society of Chemistry
Page : 202 pages
File Size : 49,5 Mb
Release : 2007-10-31
Category : Medical
ISBN : 9781847550705

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Drug Design by Darren R Flower Pdf

Pharmaceutical research draws on increasingly complex techniques to solve the challenges of drug design. Bringing together a number of the latest informatics techniques, this book looks at modelling and bioinformatic strategies; structural genomics and X-ray crystallography; virtual screening; lead optimisation; ADME profiling and vaccine design. A number of relevant case studies, focussing on techniques that have demonstrated their use, will concentrate on G-protein coupled receptors as potential disease targets. Providing details of state-of-the-art research, Drug Design: Cutting Edge Approaches will be invaluable to all drug discovery scientists, including medicinal and combinatorial chemists, molecular modellers, bio- and chemoinformaticians, and pharmacologists, amongst others. University and pharmaceutical company libraries will also benefit from having a copy on their shelves.

Molecular Docking for Computer-Aided Drug Design

Mohane S. Coumar
Molecular Docking for Computer Aided Drug Design Book PDF

Author : Mohane S. Coumar
Publisher : Academic Press
Page : 522 pages
File Size : 54,7 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

Drug Design Strategies

Lee Banting,Tim Clark
Drug Design Strategies Book PDF

Author : Lee Banting,Tim Clark
Publisher : Royal Society of Chemistry
Page : 464 pages
File Size : 52,6 Mb
Release : 2012-01-04
Category : Science
ISBN : 9781849733403

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Drug Design Strategies by Lee Banting,Tim Clark Pdf

This book documents the latest research into the theory and application of force-fields, semi-empirical molecular orbital, density functional and ab initio calculations, Quantum Mechanical (QM) based modelling, Atoms in Molecules (AIM) approach, and biomolecular dynamics. It also covers theory and application of 2D cheminformatics, QSAR/QSPR, ADME properties of drugs, drug docking/scoring protocols and approaches, topological methodology, and modelling accurate inhibition constants of enzymes. Finally, the book gives the theory and applications of multiscale modelling of proteins and biomolecular systems. The information need for a book in this area is due to the continuing rapid advance of firstly theoretical approaches, secondly software/hardware and lastly the successful application of the technology and this book fills a gap in the literature. The co-editors have extensive experience of teaching and researching in the field and the book includes contributions from cutting-edge academic and industrial researchers in their respective fields. It is essential reading for medicinal chemists, computational chemists and those in the pharmaceutical industry.

Drug Design Strategies

David J. Livingstone,Andrew M. Davis
Drug Design Strategies Book PDF

Author : David J. Livingstone,Andrew M. Davis
Publisher : Royal Society of Chemistry
Page : 517 pages
File Size : 55,8 Mb
Release : 2012
Category : Medical
ISBN : 9781849731669

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Drug Design Strategies by David J. Livingstone,Andrew M. Davis Pdf

This book brings together drug design practitioners, all leaders in their field, who are actively advancing the field of quantitative methods to guide drug discovery, from structure-based design to empirical statistical models - from rule-based approaches to toxicology to the fields of bioinformatics and systems biology. The aim of the book is to show how various facets of the drug discovery process can be addressed in a quantitative fashion (ie: numerical analysis to enable robust predictions to be made). Each chapter includes a brief review of the topic showing the historical development of.

Molecular Design

Gisbert Schneider,Karl-Heinz Baringhaus
Molecular Design Book PDF

Author : Gisbert Schneider,Karl-Heinz Baringhaus
Publisher : John Wiley & Sons
Page : 284 pages
File Size : 50,9 Mb
Release : 2008-02-26
Category : Science
ISBN : 3527314326

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Molecular Design by Gisbert Schneider,Karl-Heinz Baringhaus Pdf

Kleine Moleküle für Einsteiger: Dieser für Lehre und Selbststudium gleichermaßen geeignete Band behandelt den computergestützten Entwurf von Wirkstoffen, Enzyminhibitoren, Sonden und Markern für Biomoleküle und führt den Leser bis zum ersten eigenen De-Novo-Design eines funktionellen Moleküls. Gestützt auf lange Erfahrung im Molecular-Modeling-Umfeld erläutern die Autoren, welche Fragen mit den beschriebenen Methoden beantwortet werden können (und welche nicht).

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 : 55,5 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.

Drug Design

T. Durai Ananda Kumar
Drug Design Book PDF

Author : T. Durai Ananda Kumar
Publisher : CRC Press
Page : 486 pages
File Size : 49,5 Mb
Release : 2022-06-02
Category : Medical
ISBN : 9781000603880

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Drug Design by T. Durai Ananda Kumar Pdf

The newer research areas in pharmaceutical sciences, particularly molecular modeling and simulations, prompted a more efficient drug discovery process. Informatics integrated with pharmaceutical sciences (cheminformatics and bioinformatics) became an essential component of drug research. Drug informatics such as genomics and proteomics assists in the Rational Drug Design (RDD). This emerging discipline is known as “Computer-Aided Drug Design (CADD)”, which has profound application in rational drug design (RDD). The advanced and adequate practice in drug design informatics is essential for pharmacy graduates. Hence, a companion for acquiring knowledge on these concepts is vital. The students of B. Pharmacy, M. Pharmacy (Pharmaceutical Chemistry, Pharmacology, and Pharmaceutics), biotechnology, biomedical engineering and other interdisciplinary fields may find this book as a reference guide. The salient features of this book are: • Systematic and simple approach • Emphasis on traditional and modern drug design strategies • Comprehensive coverage for the current advances in the drug design • Experimental section to ensure hands-on-experience Note: T& F does not sell or distribute the Hardback in India, Pakistan, Nepal, Bhutan, Bangladesh and Sri Lanka.

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 : 50,6 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.

Computational Methods in Drug Discovery and Repurposing for Cancer Therapy

Ganji Purnachandra Nagaraju,Venkatesan Amouda,Ampasala Dinakara Rao
Computational Methods in Drug Discovery and Repurposing for Cancer Therapy Book PDF

Author : Ganji Purnachandra Nagaraju,Venkatesan Amouda,Ampasala Dinakara Rao
Publisher : Elsevier
Page : 460 pages
File Size : 54,6 Mb
Release : 2023-03-22
Category : Computers
ISBN : 9780443152818

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Computational Methods in Drug Discovery and Repurposing for Cancer Therapy by Ganji Purnachandra Nagaraju,Venkatesan Amouda,Ampasala Dinakara Rao Pdf

Computational Methods in Drug Discovery and Repurposing for Cancer Therapy provides knowledge about ongoing research as well as computational approaches for drug discovery and repurposing for cancer therapy. The book also provides detailed descriptions about target molecules, pathways, and their inhibitors for easy understanding and applicability. The book discusses tools and techniques such as integrated bioinformatics approaches, systems biology tools, molecular docking, computational chemistry, artificial intelligence, machine learning, structure-based virtual screening, biomarkers, and transcriptome; those are discussed in the context of different cancer types, such as colon, pancreatic, glioblastoma, endometrial, and retinoblastoma, among others. This book is a valuable resource for researchers, students, and members of the biomedical and medical fields who want to learn more about the use of computational modeling to better tailor the treatment for cancer patients. Discusses in silico remodeling of effective phytochemical compounds for discovering improved anticancer agents for substantial/significant cancer therapy Covers potential tools of bioinformatics that are applied toward discovering new targets by drug repurposing and strategies to cure different types of cancers Demonstrates the significance of computational and artificial intelligence approaches in anticancer drug discovery Explores how these various advances can be integrated into a precision and personalized medicine approach that can eventually enhance patient care