## Browse content

### Table of contents

#### Actions for selected chapters

- Full text access
- Book chapterAbstract only
#### Chapter 1 - Mathematical Structural Descriptors of Molecules and Biomolecules: Background and Applications

Subhash C. Basak

Pages 3-23 - Book chapterAbstract only
#### Chapter 2 - Ordering Thinking in Chemistry

Guillermo Restrepo

Pages 24-41 - Book chapterAbstract only
#### Chapter 3 - On the Concept for Overall Topological Representation of Molecular Structure

Danail Bonchev

Pages 42-75 - Book chapterAbstract only
#### Chapter 4 - The Four Connectivity Matrices, Their Indices, Polynomials and Spectra

Bono Lučić, Ivan Sović and Nenad Trinajstić

Pages 76-91 - Book chapterAbstract only
#### Chapter 5 - The Use of Weighted 2D Fingerprints in Similarity-Based Virtual Screening

Shereena M. Arif, John D. Holliday and Peter Willett

Pages 92-112 - Book chapterAbstract only
#### Chapter 6 - MOLGEN 5.0, A Molecular Structure Generator

Ralf Gugisch, Adalbert Kerber, ... Alfred Wassermann

Pages 113-138 - Book chapterAbstract only
#### Chapter 7 - On Comparability Graphs: Theory and Applications

Matthias Dehmer and Lavanya Sivakumar

Pages 139-160 - Book chapterAbstract only
#### Chapter 8 - Basic Concepts and Applications of Molecular Topology to Drug Design

Jorge Gálvez, María Gálvez-Llompart and Ramón García-Domenech

Pages 161-195 - Book chapterAbstract only
#### Chapter 9 - Conceptual Density Functional Theory of Chemical Reactivity

Pratim K. Chattaraj and Debesh R. Roy

Pages 196-221 - Book chapterAbstract only
#### Chapter 10 - Mathematical (Structural) Descriptors in QSAR: Applications in Drug Design and Environmental Toxicology

Marjan Vračko

Pages 222-250 - Book chapterAbstract only
#### Chapter 11 - Current Landscape of Hierarchical QSAR Modeling and its Applications: Some Comments on the Importance of Mathematical Descriptors as well as Rigorous Statistical Methods of Model Building and Validation

Subhash C. Basak and Subhabrata Majumdar

Pages 251-281 - Book chapterAbstract only
#### Chapter 12 - Recent Advances in the Assessment of Druglikeness Using 2D-Structural Descriptors

Hariharan Rajesh, Lakshminarasimhan Rajagopalan and Vellarkad N. Viswanadhan

Pages 282-302 - Book chapterAbstract only
#### Chapter 13 - Role of

*In Silico*Stereoelectronic Properties and Pharmacophores in Aid of Discovery of Novel Antimalarials, Antileishmanials, and Insect RepellentsApurba K. Bhattacharjee

Pages 303-335 - Book chapterAbstract only
#### Chapter 14 - Molecular Taxonomy

Ray Hefferlin

Pages 336-349 - Book chapterNo access
#### Subject Index

Pages 350-356

## About the book

### Description

*Advances in Mathematical Chemistry and Applications* highlights the recent progress in the emerging discipline of discrete mathematical chemistry. Editors Subhash C. Basak, Guillermo Restrepo, and Jose Luis Villaveces have brought together 27 chapters written by 68 internationally renowned experts in these two volumes.

Each volume comprises a wise integration of mathematical and chemical concepts and covers numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology, mathematical proteomics, and ecotoxicology.

**Volume 1** includes chapters on mathematical structural descriptors of molecules and biomolecules, applications of partially ordered sets (posets) in chemistry, optimal characterization of molecular complexity using graph theory, different connectivity matrices and their polynomials, use of 2D fingerprints in similarity-based virtual screening, mathematical approaches to molecular structure generation, comparability graphs, applications of molecular topology in drug design, density functional theory of chemical reactivity, application of mathematical descriptors in the quantification of drug-likeness, utility of pharmacophores in drug design, and much more.

*Advances in Mathematical Chemistry and Applications* highlights the recent progress in the emerging discipline of discrete mathematical chemistry. Editors Subhash C. Basak, Guillermo Restrepo, and Jose Luis Villaveces have brought together 27 chapters written by 68 internationally renowned experts in these two volumes.

Each volume comprises a wise integration of mathematical and chemical concepts and covers numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology, mathematical proteomics, and ecotoxicology.

**Volume 1** includes chapters on mathematical structural descriptors of molecules and biomolecules, applications of partially ordered sets (posets) in chemistry, optimal characterization of molecular complexity using graph theory, different connectivity matrices and their polynomials, use of 2D fingerprints in similarity-based virtual screening, mathematical approaches to molecular structure generation, comparability graphs, applications of molecular topology in drug design, density functional theory of chemical reactivity, application of mathematical descriptors in the quantification of drug-likeness, utility of pharmacophores in drug design, and much more.

### Key Features

- Brings together both the theoretical and practical aspects of the fundamental concepts of mathematical chemistry
- Covers applications in diverse areas of physics, chemistry, drug discovery, predictive toxicology, systems biology, chemoinformatics, and bioinformatics
- Revised 2015 edition includes a new chapter on the current landscape of hierarchical QSAR modelling
- About half of the book focuses primarily on current work, new applications, and emerging approaches for the mathematical characterization of essential aspects of molecular structure, while the other half describes applications of structural approach to new drug discovery, virtual screening, protein folding, predictive toxicology, DNA structure, and systems biology

- Brings together both the theoretical and practical aspects of the fundamental concepts of mathematical chemistry
- Covers applications in diverse areas of physics, chemistry, drug discovery, predictive toxicology, systems biology, chemoinformatics, and bioinformatics
- Revised 2015 edition includes a new chapter on the current landscape of hierarchical QSAR modelling
- About half of the book focuses primarily on current work, new applications, and emerging approaches for the mathematical characterization of essential aspects of molecular structure, while the other half describes applications of structural approach to new drug discovery, virtual screening, protein folding, predictive toxicology, DNA structure, and systems biology

## Details

### ISBN

978-1-68108-198-4

### Language

English

### Published

2015

### Copyright

Copyright © 2015 Elsevier Inc. All rights reserved.

### Imprint

Bentham Science Publishers