Advances in Mathematical Chemistry and Applications: Volume 1

ISBN-13: 9781681081984 / Angielski / Miękka / 2016 / 376 str.

Subhash Basak

Opis

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 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

Recenzje

"...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

Spis treści

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

O autorze

Dr. Basak is an adjunct professor in the department of chemistry and department of biochemistry & molecular biology at the University of Minnesota Duluth. He received his Ph.D. in Biochemistry from the University of Calcutta in 1980. He is a member of several academic societies, including International Society for Mathematical Chemistry, of which he is President, and is a US Chair in the organization of thirteen international mathematical chemistry workshops in USA, South America, and various universities/ research institutes in India. He was awarded ARA Journal Best Paper Award, American Romanian Academy of Arts and Sciences (2004) and Statistics in Chemistry Award, American Statistical Association (2004). There are two main interests in the research carried out by Professor Guillermo Restrepo: mathematical chemistry and philosophy of chemistry. His mathematical approaches to chemistry have been through discrete mathematics, especially graph and order theory and point-set topology. This research has led him to estimate properties of substances, to assess environmental targets, and to find novel structures of chemical constructs such as the periodic system of chemical elements. His questions in philosophy of chemistry have to do with the mathematical way of thinking and its realization in chemistry. Professor Restrepo is Fellow of the Alexander von Humboldt Foundation/Stiftung, member of the International Academy of Mathematical Chemistry, and of the Executive Committee of the International Society for the Philosophy of Chemistry. He is also a member of the editorial board of MATCH Communications in Mathematical and in Computer Chemistry, and of Hyle -- International Journal for Philosophy of Chemistry. Theoretical chemistry, history, and philosophy of chemistry are some of the scientific interests of Professor José L. Villaveces. His approaches to theoretical chemistry range from quantum chemistry to mathematical chemistry, where topology plays a central role. Another interest is scientometrics, which is combined with his expertise in science administration and science policy. He is currently adviser to research of the Universidad de los Andes where he also teaches.