Authors: Sheikh Arslan Sehgal, Rana Adnan Tahir, Muhammad Waqas

Quick Guideline for Computational Drug Design (Revised Edition)

eBook: US $39 Special Offer (PDF + Printed Copy): US $70
Printed Copy: US $51
Library License: US $156
ISBN: 978-981-4998-70-3 (Print)
ISBN: 978-981-4998-69-7 (Online)
Year of Publication: 2021
DOI: 10.2174/97898149986971210101

Introduction

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 in bioinformatics and computational chemistry courses. Readers will learn the basics of structural bioinformatics, primary and secondary analysis and prediction, structural visualization, structural analysis and molecular docking. The book provides the reader an easy to read summary of the tools and techniques in structural bioinformatics as well as their limitations.

In this revised edition, the authors have updated information in a number of chapters with a specific focus on the section on protein structure visualization and evaluation. Additional information on protein-ligand interaction studies has also been provided in this new edition.

Therefore, the book is a useful handbook for aspiring scholars who wish to learn the basic concepts in computational analysis of biomolecules.

Foreword

- Pp. i-ii (2)
Muhammad Wajid
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Preface

- Pp. iii-v (3)
Sheikh Arslan Sehgal
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Dedication

- Pp. vi
Sheikh Arslan Sehgal
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Introduction to Structural Bioinformatics

- Pp. 1-11 (11)
Sheikh Arslan Sehgal*, Rana Adnan Tahir and Muhammad Waqas

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Protein Primary Sequence Analysis

- Pp. 12-16 (5)
Sheikh Arslan Sehgal*, Rana Adnan Tahir and Muhammad Waqas

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Secondary Structure Analyses

- Pp. 17-20 (4)
Sheikh Arslan Sehgal*, Rana Adnan Tahir and Muhammad Waqas

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3D Structure Prediction

- Pp. 21-56 (36)
Sheikh Arslan Sehgal*, Rana Adnan Tahir and Muhammad Waqas

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Protein 3D Structure Assessment, Evaluation, and Validation

- Pp. 57-72 (16)
Sheikh Arslan Sehgal*, Rana Adnan Tahir and Muhammad Waqas

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Ligand-Based Computational Molecular Docking Analysis

- Pp. 73-89 (17)
Sheikh Arslan Sehgal*, Rana Adnan Tahir and Muhammad ` Waqas

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Protein-Ligand Interactions

- Pp. 90-104 (15)
Sheikh Arslan Sehgal*, Rana Adnan Tahir and Muhammad Waqas

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Subject Index

- Pp. 105-109 (5)
Sheikh Arslan Sehgal, Rana Adnan Tahir and Muhammad Waqas
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