Advances in Mathematical Chemistry and Applications: Volume 1

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.

Brings together both the theoretical and practical aspects of the fundamental concepts of mathematical chemistryCovers applications in diverse areas of physics, chemistry, drug discovery, predictive toxicology, systems biology, chemoinformatics, and bioinformaticsRevised 2015 edition includes a new chapter on the current landscape of hierarchical QSAR modellingAbout 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

1. Mathematical Structural Descriptors of Molecules and Biomolecules: Background and Applications, Subhash C. Basak 2. Ordering Thinking in Chemistry, Guillermo Restrepo 3. On the Concept for Overall Topological Representation of Molecular Structure, Danail Bonchev 4. The Use of Weighted 2D Fingerprints in Similarity-Based Virtual Screening, Shereena M. Arif, John D. Holliday and Peter Willett 5. MOLGEN 5.0, A Molecular Structure Generator, Ralf Gugisch, Adalbert Kerber, Axel Kohnert, Reinhard Laue, Markus Meringer, Christoph Rücker and Alfred Wassermann 6. On Comparability Graphs: Theory and Applications, Matthias Dehmer and Lavanya Sivakumar 7. Basic Concepts and Applications of Molecular Topology to Drug Design, Jorge Galvez, Maria Galvez-Llompart and Ramon García-Domenech 8. Conceptual Density Functional Theory of Chemical Reactivity, Pratim K. Chattaraj and Debesh R. Roy 9. Mathematical (Structural) Descriptors in QSAR: Applications in Drug Design and Environmental Toxicology, Marjan Vracko 10. Recent Advances in the Assessment of Druglikeness Using 2D Structural Descriptors, Hariharan Rajesh, Lakshminarasimhan Rajagopalan and Vellarkad N. Viswanadhan 11. Role of In Silico Stereoelectronic Properties and Pharmacophores in Aid of Discovery of Novel Antimalarials, Antileishmanials, and Insect Repellents, Apurba K. Bhattacharjee 12. Molecular Taxonomy, Ray Hefferlin 13. Role of In Silico Stereoelectronic Properties and Pharmacophores in Aid of Discovery of Novel Antimalarials, Antileishmanials, and Insect Repellents, Apurba K. Bhattacharjee 14. Molecular Taxonomy, Ray Hefferlin Subject Index