Open access peer-reviewed Edited Volume

Cheminformatics and its Applications

Edited by Amalia Stefaniu

National Institute for Chemical - Pharmaceutical Research and Development


Azhar Rasul

Government College University Faisalabad

Ghulam Hussain

Government College University Faisalabad

Cheminformatics has emerged as an applied branch of Chemistry that involves multidisciplinary knowledge, connecting related fields such as chemistry, computer science, biology, pharmacology, physics, and mathematical statistics.The book is organized in two sections, including multiple aspects related to advances in the development of informatic tools and their specific use in compound structure databases with various applications in life sciences, mainly in medicinal chemistry, for identification and development of new therapeutically active molecules. The book covers aspects related to genomic analysis, semantic similarity, chemometrics, pattern recognition techniques, chemical reactivity prediction, drug-likeness assessment, bioavailability, biological target recognition, machine-based drug discovery and design. Results from various computational tools and methods are discussed in the context of new compound design and development, sharing promising opportunities, and perspectives.

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Cheminformatics and its ApplicationsEdited by Amalia Stefaniu

Published: July 15th 2020

DOI: 10.5772/intechopen.83236

ISBN: 978-1-83880-068-0

Print ISBN: 978-1-83880-067-3

eBook (PDF) ISBN: 978-1-83962-518-3

Copyright year: 2020

Books open for chapter submissions

6002 Total Chapter Downloads

11 Crossref Citations

17 Dimensions Citations


Open access peer-reviewed

1. Prologue: Deep Insights of Chemical Structures by Chemoinformatics Tools, Let’s Think Forward!

By Amalia Stefaniu


Open access peer-reviewed

2. Visible Evolution from Primitive Organisms to Homo sapiens

By Kenji Sorimachi


Open access peer-reviewed

3. Semantic Similarity in Cheminformatics

By João D. Ferreira and Francisco M. Couto


Open access peer-reviewed

4. Molecular Electrostatic Potential and Chemometric Techniques as Tools to Design Bioactive Compounds

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 and José Ciríaco-Pinheiro


Open access peer-reviewed

5. Chemical Reactivity Properties and Bioactivity Scores of the Angiotensin II Vasoconstrictor Octapeptide

By Norma Flores-Holguín, Juan Frau and Daniel Glossman-Mitnik


Open access peer-reviewed

6. Chemoinformatic Approach: The Case of Natural Products of Panama

By Dionisio A. Olmedo and José L. Medina-Franco


Open access peer-reviewed

7. Prologue: Cheminformatics and Its Applications

By Azhar Rasul


Open access peer-reviewed

8. Accelerating Chemical Tool Discovery by Academic Collaborative Models

By Bahne Stechmann and Wolfgang Fecke


Open access peer-reviewed

9. Chemical Biology Toolsets for Drug Discovery and Target Identification

By Ammara Riaz, Azhar Rasul, Iqra Sarfraz, Javaria Nawaz, Ayesha Sadiqa, Rabia Zara, Samreen Gul Khan and Zeliha Selamoglu


Open access peer-reviewed

10. Artificial Intelligence-Based Drug Design and Discovery

By Yu-Chen Lo, Gui Ren, Hiroshi Honda and Kara L. Davis


Open access peer-reviewed

11. Cell-Penetrating Peptides: A Challenge for Drug Delivery

By Sonia Aroui and Abderraouf Kenani


Edited Volume and chapters are indexed in

  • Worldcat
  • OpenAIRE
  • Google Scholar
  • AZ ebsco
  • Base
  • CNKI

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