Editors: Subhash C. Basak, Guillermo Restrepo, José L. Villaveces

Advances in Mathematical Chemistry and Applications

Volume 2

eBook: US $89 Special Offer (PDF + Printed Copy): US $166
Printed Copy: US $122
Library License: US $356
ISSN: 2542-369X (Print)
ISSN: 2352-7668 (Online)
ISBN: 978-1-68108-053-6 (Print)
ISBN: 978-1-68108-052-9 (Online)
Year of Publication: 2015
DOI: 10.2174/97816810805291150201


Advances in Mathematical Chemistry and Applications highlights the emerging discipline of mathematical chemistry, or, more precisely, discrete mathematical chemistry.

Each volume is written by internationally renowned experts in their respective fields and comprises of the wise integration of mathematical and chemical concepts which provide essential mathematical chemistry knowledge and cover numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology and ecological health.

The contents of the second volume include chapters on mathematical structural descriptors of molecules and biomolecules, topological representation of molecular structure, drug design, protein folding models, molecular docking, periodicity and many more.

This eBook is a valuable resource for MSc and PhD students, academic personnel and researchers seeking updated and critically important information on the fundamental concepts of mathematical chemistry and their applications.

Indexed in: Book Citation Index, Science Edition, EBSCO.


In the middle 1960’s, there arose a significant number of approaches to the quantitation of molecular attributes influencing their behavior and function. These approaches took the form of some physical properties and various approaches to quantitate molecular structure. Since molecular structure is an attribute most directly correlateable with function, this approach prospered and led to a number of useful methods at that time. These included molecular orbital theory, graph theory, information theory and some spatial quantitative methods. As we begin the second half of this century of study, we have on hand a plethora of methods to achieve these goals. The extent of this burgeoning has given rise to a descriptive categorical term, Mathematical Chemistry.

This volume appears on the scene to celebrate the emergence of Mathematical Chemistry in its second half century. It brings to the molecular scientist several new approaches plus the introduction of variations on existing ideas. The editors of this text have wisely and thoroughly gathered together a broad representation of contributions. About a half of the book contains contributions of scientists active in the life sciences. These chapters focus primarily on methods of creating models of drug function relative to molecular structure. This realm of applications of mathematical chemistry has contributed significantly over the years to the process of drug design. We would still be in the empirical realm of trial and error to find a new drug, without the role of structure-activity models using many good methods.

The other half of the chapters describes current work, new applications, and new approaches to quantitation of the essential aspects of molecular structure. The imaginative ideas flowing through these chapters are quite impressive. It creates a text that should be on the shelf of every scientist working quantitatively at the molecular level. There is a stimulation arising from the book that will excite the creativity in many readers. Such a book is essential in every field of science where periodic overview and exposure to new ideas is essential.

Congratulations to the authors who have contributed to the book and congratulations to the editors who have selected the mix of articles and authors.

Lemont B. Kier
Emeritus Professor
Dept. of Medicinal Chemistry
Virginia Commonwealth University


.Frontiers in Computational Chemistry.
.Frontiers in Computational Chemistry.
.DFT Based Studies on Bioactive Molecules.
.Frontiers in Computational Chemistry.