Contents



Chapter 6 **Molecular Docking in Halogen Bonding 99** Abel Suárez-Castro, Mario Valle-Sánchez, Carlos Jesús Cortés-García and Luis Chacón-García

### Chapter 7 **A Combined Molecular Docking and Electronic Structure Study for a Breast Cancer Drug Design 115**

Linda-Lucila Landeros-Martinez, Daniel Glossman-Mitnik, Erasmo Orrantia-Borunda and Norma Flores-Holguin

Preface

discovery process.

was immense.

Scientists have hard time to keep up with the amount of information that is being generated and released to dedicated depositories by the minute. Techniques and scientific methodolo‐ gies are now linked to their release date as due to the extremely fast developments in the field, they may only be synonymous to their earlier versions. Molecular docking is no excep‐ tion to this rule. The first introduction of molecular docking, a few decades ago, can hardly

The chapters of this book provide insights into a repertoire of recent developments, applica‐ tions and breakthroughs in the field of molecular docking. All chapters have been carefully selected, adjusted and fine-tuned in a seamless way that help them achieve synergy and make it easier for both the novice and the expert readers to follow. A lot of effort has gone into providing the scientific basis underlying all different molecular docking applications, thus leaving no excuse for misinterpretation of quite complex use cases and research proto‐ cols described herein. In the postgenomic era, and during times of massive computational rearrangements as supercomputers have moved to the cloud and are now accessible to ev‐ eryone via extremely user-friendly interfaces, molecular docking is bound to play a pivotal role in the eminent field of pharmacogenomics, medicinal chemistry, and the overall drug

I would like to close this opening statement by the words of Bilbo Baggins, when he was stating that "it is not a bad thing to celebrate a simple life." That is also true for science and especially the world of biocomputing, where keeping it simple is integral to understanding and communicating the research pipeline. The chapters in this book have been accordingly curated to simplify quite complex elements of molecular docking, without any compromise in scientific quality. Finally, I would like to express my gratitude and to dedicate this book to the loving memory of my father, whose impact on the design and final form of this book

> **Prof. Dimitrios P. Vlachakis** Assist. Professor in Genetics

Agricultural University of Athens

Athens, Greece

Leader of Genetics and Computational Biology Group Genetics Laboratory, Department of Biotechnology

be traced back to what molecular docking has become today.

#### **Section 4 Molecular Docking for Medicine 139**

#### Chapter 8 **Has Molecular Docking Ever Brought us a Medicine? 141**

Mark Andrew Phillips, Marisa A. Stewart, Darby L. Woodling and Zhong-Ru Xie
