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Advances in Mathematical Chemistry and Applications: Volume 1
A clear and concise depiction of the "state of the art" of the fundamental concepts of mathematical chemistry and their relevant applications by a large number of reputed contributors of the scientific discipline
Subhash C. Basak (Edited by), Guillermo Restrepo (Edited by), Jose L. Villaveces (Edited by)
9781681081984, Elsevier Science
Paperback / softback, published 18 January 2016
376 pages
23.5 x 19 x 2.4 cm, 0.84 kg
"...the authors report recent results obtained in the field of mathematical chemistry, deepening the recent developments and the applications in the various fields of chemistry, physics and biology in two volumes composed of 27 chapters." (Google translation) --La Chimica e l’Industria
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.
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
Subject Areas: Physical chemistry [PNR], Analytical chemistry [PNF], Applied mathematics [PBW]
