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

Advances in Mathematical Chemistry and Applications

Volume 1

eBook: US $79 Special Offer (PDF + Printed Copy): US $158
Printed Copy: US $119
Library License: US $316
ISSN: 2542-369X (Print)
ISSN: 2352-7668 (Online)
ISBN: 978-1-60805-929-4 (Print)
ISBN: 978-1-60805-928-7 (Online)
Year of Publication: 2014
DOI: 10.2174/97816080592871140101


“Advances in Mathematical Chemistry and Applications, Volume 1” highlights the emerging discipline of mathematical chemistry, or, more precisely, discrete mathematical chemistry.

This volume is written by internationally renowned experts in the field. It comprises of a wise integration of mathematical and chemical concepts and covers numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology and ecological health.

The contents of this book include chapters on mathematical structural descriptors of molecules and biomolecules, topological representation of molecular structure, connectivity matrices, use of weighted 2D Fingerprints in similarity-based virtual screening and much 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.


- Pp. i-ii (2)
Alexandru T. Balaban
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- Pp. iii-x (8)
Subhash C. Basak, Guillermo Restrepo, José L. Villaveces
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List of Contributors

- Pp. xi-xiv (4)
Subhash C. Basak, Guillermo Restrepo, José L. Villaveces
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- Pp. xv-xvi (2)
Subhash C. Basak, Guillermo Restrepo, José L. Villaveces
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Mathematical Structural Descriptors of Molecules and Biomolecules: Background and Applications

- Pp. 3-23 (21)
Subhash C. Basak
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Ordering Thinking in Chemistry

- Pp. 24-41 (18)
Guillermo Restrepo
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On the Concept for Overall Topological Representation of Molecular Structure

- Pp. 42-75 (34)
Danail Bonchev
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The Four Connectivity Matrices, Their Indices, Polynomials and Spectra

- Pp. 76-91 (16)
Bono Lučić, Ivan Sović, Nenad Trinajstić
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The Use of Weighted 2D Fingerprints in Similarity-Based Virtual Screening

- Pp. 92-112 (21)
Shereena M. Arif, John D. Holliday, Peter Willett
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MOLGEN 5.0, A Molecular Structure Generator

- Pp. 113-138 (26)
Ralf Gugisch, Adalbert Kerber, Axel Kohnert, Reinhard Laue, Markus Meringer, Christoph Rücker, Alfred Wassermann
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On Comparability Graphs: Theory and Applications

- Pp. 139-160 (22)
Matthias Dehmer, Lavanya Sivakumar
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Basic Concepts and Applications of Molecular Topology to Drug Design

- Pp. 161-195 (35)
Jorge Gálvez, María Gálvez-Llompart, Ramón García-Domenech
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Conceptual Density Functional Theory of Chemical Reactivity

- Pp. 196-221 (26)
Pratim K. Chattaraj, Debesh R. Roy
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Mathematical (Structural) Descriptors in QSAR: Applications in Drug Design and Environmental Toxicology

- Pp. 222-250 (29)
Marjan Vračko
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Recent Advances in the Assessment of Druglikeness Using 2DStructural Descriptors

- Pp. 251-272 (22)
Hariharan Rajesh, Lakshminarasimhan Rajagopalan, Vellarkad N. Viswanadhan
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Role of In Silico Stereoelectronic Properties and Pharmacophores in Aid of Discovery of Novel Antimalarials, Antileishmanials, and Insect Repellents

- Pp. 273-305 (33)
Apurba K. Bhattacharjee
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Molecular Taxonomy

- Pp. 306-319 (14)
Ray Hefferlin
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- Pp. 320-337 (18)
Subhash C. Basak, Guillermo Restrepo, José L. Villaveces
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.Frontiers in Computational Chemistry.
.Frontiers in Computational Chemistry.
.DFT Based Studies on Bioactive Molecules.
.Frontiers in Computational Chemistry.