Meet the editors

Amalia Stefaniu has a background in chemical engineering, acquiring her Bachelor's degree at Politehnica University of Bucharest, Faculty of Engineering in Foreign Languages. She followed postgraduate academic studies with *Drugs and Cosmetics* specialization and she obtained a Masters degree in *Biotechnologies and food safety*. She completed her PhD in Exact Sciences - Chemistry Domain in 2011 at the University Politehnica of Bucharest, Fac-

ulty of Applied Chemistry and Materials Science, Department of Inorganic Chemistry, Physical Chemistry and Electrochemistry. She joined the National Institute for Chemical Pharmaceutical Research and Development, Bucharest in 2001, where she worked first as Chemical Research Engineer in the Pharmaceutical Biotechnologies domain. Her current position is Senior Research Scientist. Her research focuses on properties prediction, mathematical modeling, molecular docking, and therapeutic compounds design.

Dr. Azhar Rasul is an Assistant Professor at the Government College University, Faisalabad. He obtained his PhD fellowship jointly awarded by MoE, Pakistan and CSC, China and completed his Ph.D. in Chemical Cancer Biology from the Northeast Normal University, China. He later received China Postdoctoral Fellowship in 2012, Japanese Society for Promotion of Science (JSPS) Postdoctoral Fellowship in 2013, and subsequently Tokyo

Biochemical Research Foundation (TBRF) Fellowship in 2015. He has published over 100 peer-reviewed articles with a cumulative impact factor over 208 and with over 1670 citations. He has presented several invited talks at the national and international level. He has obtained several national and international research grants. His laboratory is actively engaged in interdisciplinary research on novel tumor biomarkers and identification of non-toxic anti-cancer compounds for various hallmarks of cancer from natural sources. He is a reviewer and editorial board member of several well-reputed journals.

Dr. Ghulam Hussain is working as an Assistant Professor at the Department of Physiology, Government College University, Faisalabad. Dr. Hussain has served as a visiting scientist at Huaqiao University, Xiamen, China. He earned his MPhil and Ph.D. in Neurosciences from the University of Strasbourg, France under the Overseas Scholarship Program of Higher Education Commission of Pakistan. He has published 70 peer-reviewed articles

with a cumulative impact factor of 120 and 480 citations. He has presented his work at both the national and international level. He is a recipient of two research grants from HEC Pakistan. He is also working as a reviewer for well-reputed research journals. His laboratory is involved in elucidating the possibilities of promoting peripheral nerve regeneration following traumatic injury.

Contents

**Section 1**

Tools, Let's Think Forward!

Semantic Similarity in Cheminformatics *by João D. Ferreira and Francisco M. Couto*

Tools to Design Bioactive Compounds

Angiotensin II Vasoconstrictor Octapeptide

*by Dionisio A. Olmedo and José L. Medina-Franco*

*and José Ciríaco-Pinheiro*

*by Amalia Stefaniu*

*by Kenji Sorimachi*

**Preface XI**

Insights of Chemical Structures by Chemoinformatics Approaches **1**

**Chapter 1 3**

**Chapter 2 9**

**Chapter 3 31**

**Chapter 4 47**

**Chapter 5 75**

**Chapter 6 83**

Prologue: Deep Insights of Chemical Structures by Chemoinformatics

Visible Evolution from Primitive Organisms to *Homo sapiens*

Molecular Electrostatic Potential and Chemometric Techniques as

*by Marcos Antônio B. dos Santos, Luã Felipe S. de Oliveira, Antônio Florêncio de Figueiredo, Fábio dos Santos Gil, Márcio de Souza Farias, Heriberto Rodrigues Bitencourt, José Ribamar B. Lobato, Raimundo Dirceu de P. Farreira, Sady Salomão da S. Alves, Edilson Luiz C. de Aquino* 

Chemical Reactivity Properties and Bioactivity Scores of the

*by Norma Flores-Holguín, Juan Frau and Daniel Glossman-Mitnik*

Chemoinformatic Approach: The Case of Natural Products of Panama
