Concepts and Experimental Protocols of Modelling and Informatics in Drug Design

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design
Author: Om Silakari,Pankaj Kumar Singh
Publsiher: Academic Press
Total Pages: 398
Release: 2020-11-05
Genre: Medical
ISBN: 9780128205471

Download Concepts and Experimental Protocols of Modelling and Informatics in Drug Design Book in PDF, Epub and Kindle

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

Molecular Modelling and Drug Design
Author: K Anand Solomon
Publsiher: MJP Publisher
Total Pages: 242
Release: 2019-06-05
Genre: Science
ISBN: 9182736450XXX

Download Molecular Modelling and Drug Design Book in PDF, Epub and Kindle

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.

Guidebook on Molecular Modeling in Drug Design

Guidebook on Molecular Modeling in Drug Design
Author: N. Claude Cohen
Publsiher: Elsevier
Total Pages: 361
Release: 1996-05-16
Genre: Medical
ISBN: 9780080532332

Download Guidebook on Molecular Modeling in Drug Design Book in PDF, Epub and Kindle

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

Molecular Modeling in Drug Design
Author: Rebecca Wade,Outi Salo-Ahen
Publsiher: MDPI
Total Pages: 220
Release: 2019-03-26
Genre: Science
ISBN: 9783038976141

Download Molecular Modeling in Drug Design Book in PDF, Epub and Kindle

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.

Drug Design

Drug Design
Author: T. Durai Ananda Kumar
Publsiher: CRC Press
Total Pages: 486
Release: 2022-06-02
Genre: Medical
ISBN: 9781000603880

Download Drug Design Book in PDF, Epub and Kindle

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.

Molecular Modelling and Drug Design

Molecular Modelling and Drug Design
Author: Vintner
Publsiher: CRC Press
Total Pages: 468
Release: 1994-05-03
Genre: Medical
ISBN: 0849377722

Download Molecular Modelling and Drug Design Book in PDF, Epub and Kindle

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.

Molecular Docking for Computer Aided Drug Design

Molecular Docking for Computer Aided Drug Design
Author: Mohane S. Coumar
Publsiher: Academic Press
Total Pages: 522
Release: 2021-02-17
Genre: Medical
ISBN: 9780128223130

Download Molecular Docking for Computer Aided Drug Design Book in PDF, Epub and Kindle

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

Chemoinformatics Theory Practice Products

Chemoinformatics  Theory  Practice    Products
Author: Barry A. Bunin,Brian Siesel,Guillermo Morales,Jürgen Bajorath
Publsiher: Springer Science & Business Media
Total Pages: 303
Release: 2006-11-23
Genre: Science
ISBN: 9781402050015

Download Chemoinformatics Theory Practice Products Book in PDF, Epub and Kindle

Chemoinformatics is the use of information technology in the acquisition, analysis and management of data and information relating to chemical compounds and their properties. The purpose of this book is to provide computational scientists, medicinal chemists and biologists with complete practical information and underlying theory relating to modern Chemoinformatics and related drug discovery informatics technologies. This is an essential handbook for determining the right Chemoinformatics method or technology to use.