Molecular Docking for Computer Aided Drug Design

• Author : S. Mohane Coumar
• Publisher : Academic Press
• Release : 17 February 2021

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

• Author : Dev Bukhsh Singh
• Publisher : Springer Nature
• Release : 09 October 2020

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

• Author : Sheikh Arslan Sehgal, A. Hammad Mirza,Rana Adnan Tahir,Asif Mir
• Publisher : Bentham Science Publishers
• Release : 16 February 2018

Bioinformatics allows researchers to answer biological questions with advanced computational methods which involves the application of statistics and mathematical modeling. Structural bioinformatics enables the prediction and analysis of 3D structures of macromolecules while Computer Aided Drug Designing (CADD) assists scientists to design effective active molecules against diseases. However, the concepts in structural bioinformatics and CADD can be complex to understand for students and educated laymen. This quick guideline is intended as a basic manual for beginner students and instructors involved

• Author : Dastmalchi, Siavoush
• Publisher : IGI Global
• Release : 03 May 2016

The role of technology in the medical field has resulted in significant developments within the pharmaceutical industry. Computational approaches have emerged as a crucial method in further advancing drug design and development. Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery presents emerging research on the application of computer-assisted design methods for drugs, emphasizing the benefits and improvements that molecular docking has caused within the pharmaceutical industry. Focusing on validation methods, search algorithms, and scoring functions, this book is

• Author : Dastmalchi, Siavoush
• Publisher : IGI Global
• Release : 11 May 2016

As the pharmaceutical industry continues to advance, new techniques in drug design are emerging. In order to deliver optimum care to patients, the development of innovative pharmacological techniques has become a widely studied topic. Applied Case Studies and Solutions in Molecular Docking-Based Drug Design is a pivotal reference source for the latest scholarly research on the progress of pharmaceutical design and computational approaches in the field of molecular docking. Highlighting innovative research perspectives and real-world applications, this book is ideally

• Author : Mithun Rudrapal,Chukwuebuka Egbuna
• Publisher : Elsevier
• Release : 01 June 2022

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

• Author : E.C. Herrmann,R. Franke
• Publisher : Springer Science & Business Media
• Release : 09 March 2013

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.

• Author : DIMITRIOS VLACHAKIS
• Publisher : Lulu.com
• Release : 04 July 2022

• Author : Sanjeev Kumar Singh
• Publisher : Springer Nature
• Release : 02 February 2021

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

• Author : Lee Banting,Tim Clark,David E. Thurston
• Publisher : Royal Society of Chemistry
• Release : 04 July 2022

This book, aimed at academics, industrialists and post-graduates, documents the latest research into computer aided drug design.

• Author : Zaheer Ul-Haq,Jeffry D. Madura
• Publisher : Bentham Science Publishers
• Release : 22 February 2017

Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The third volume of this series features four chapters covering in silico approaches to computer aided drug design, modeling of platinum

• Author : Maria A. Miteva
• Publisher : Bentham Science Publishers
• Release : 04 July 2022

Computer-aided drug design and in silico screening have contributed to the discovery of several compounds that have either reached the market or entered clinical trials. In silico Lead Discovery is a compilation of the efforts of several experts on bioinf

• Author : Kunal Roy
• Publisher : Academic Press
• Release : 12 February 2019

In Silico Drug Design: Repurposing Techniques and Methodologies explores the application of computational tools that can be utilized for this approach. The book covers theoretical background and methodologies of chem-bioinformatic techniques and network modeling and discusses the various applied strategies to systematically retrieve, integrate and analyze datasets from diverse sources. Other topics include in silico drug design methods, computational workflows for drug repurposing, and network-based in silico screening for drug efficacy. With contributions from experts in the field and the

• Author : Fanzhang Li,Li Zhang,Zhao Zhang
• Publisher : Walter de Gruyter GmbH & Co KG
• Release : 05 November 2018

This book explains deep learning concepts and derives semi-supervised learning and nuclear learning frameworks based on cognition mechanism and Lie group theory. Lie group machine learning is a theoretical basis for brain intelligence, Neuromorphic learning (NL), advanced machine learning, and advanced artifi cial intelligence. The book further discusses algorithms and applications in tensor learning, spectrum estimation learning, Finsler geometry learning, Homology boundary learning, and prototype theory. With abundant case studies, this book can be used as a reference book for

• Author : Jelena Melesina
• Publisher : Unknown
• Release : 01 January 1970

Zinc-dependent enzymes; HDAC; LpxC; computer-aided drug design; molecular modeling; homology modeling; molecular docking; binding free energy calculations; virtual screening; antiparasitic