Editor: Igor José dos Santos Nascimento

Applied Computer-Aided Drug Design: Models and Methods

eBook: US $69 Special Offer (PDF + Printed Copy): US $126
Printed Copy: US $91
Library License: US $276
ISBN: 978-981-5179-94-1 (Print)
ISBN: 978-981-5179-93-4 (Online)
Year of Publication: 2023
DOI: 10.2174/97898151799341230101

Introduction

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.

Preface

- Pp. i-ii (2)
Igor José dos Santos Nascimento*
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List of Contributors

- Pp. iii-iv (2)

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Ligand and Structure-Based Drug Design (LBDD and SBDD): Promising Approaches to Discover New Drugs

- Pp. 1-32 (32)
Igor José dos Santos Nascimento*, Ricardo Olimpio de Moura

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Quantitative Structure-activity Relationship (QSAR) in Studying the Biologically Active Molecules

- Pp. 33-56 (24)
Serap ÇETINKAYA, Burak TÜZÜN*, Emin SARIPINAR

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Pharmacophore Mapping: An Important Tool in Modern Drug Design and Discovery

- Pp. 57-115 (59)
Dharmraj V. Pathak, Abha Vyas, Sneha R. Sagar, Hardik G. Bhatt, Paresh K. Patel*

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Up-to-Date Developments in Homology Modeling

- Pp. 116-135 (20)
Muhammed Tilahun Muhammed*, Esin Aki-Yalcin

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Anticancer Activity of Medicinal Plants Extract and Molecular Docking Studies

- Pp. 136-158 (23)
Serap ÇETINKAYA, Burak TÜZÜN*

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FBDD & De Novo Drug Design

- Pp. 159-201 (43)
Anwesha Das, Arijit Nandi, Vijeta Kumari, Mallika Alvala*

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Molecular Simulation in Drug Design: An Overview of Molecular Dynamics Methods

- Pp. 202-257 (56)
Fernando D. Prieto-Martínez*, Yelzyn Galván-Ciprés, Blanca Colín-Lozano

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Quantum Chemistry in Drug Design: Density Function Theory (DFT) and Other Quantum Mechanics (QM)-related Approaches

- Pp. 258-309 (52)
Samuel Baraque de Freitas Rodrigues, Rodrigo Santos Aquino de Araújo, Thayane Regine Dantas de Mendonça, Francisco Jaime Bezerra Mendonça-Júnior, Peng Zhan, Edeildo Ferreira da Silva-Júnior*

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Free Energy Estimation for Drug Discovery: Background and Perspectives

- Pp. 310-345 (36)
Fernando D. Prieto-Martínez*, Yelzyn Galván-Ciprés

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Subject Index

- Pp. 346-350 (5)
Igor José dos Santos Nascimento*
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