By Subhash C. Basak, Visit Amazon's Guillermo Restrepo Page, search results, Learn about Author Central, Guillermo Restrepo, , Jose L. Villaveces
Advances in Mathematical Chemistry and Applications highlights the hot development within the rising self-discipline of discrete mathematical chemistry. Editors Subhash C. Basak, Guillermo Restrepo, and Jose Luis Villaveces have introduced jointly 27 chapters written by way of sixty eight across the world popular specialists in those volumes.
Each quantity contains a sensible integration of mathematical and chemical thoughts and covers quite a few purposes within the box of drug discovery, bioinformatics, chemoinformatics, computational biology, mathematical proteomics, and ecotoxicology.
Volume 1 comprises chapters on mathematical structural descriptors of molecules and biomolecules, purposes of partly ordered units (posets) in chemistry, optimum characterization of molecular complexity utilizing graph thought, assorted connectivity matrices and their polynomials, use of 2nd fingerprints in similarity-based digital screening, mathematical methods to molecular constitution new release, comparison graphs, purposes of molecular topology in drug layout, density useful conception of chemical reactivity, program of mathematical descriptors within the quantification of drug-likeness, application of pharmacophores in drug layout, and lots more and plenty more.
- Brings jointly either the theoretical and sensible elements of the elemental suggestions of mathematical chemistry
- Covers purposes in various components of physics, chemistry, drug discovery, predictive toxicology, structures biology, chemoinformatics, and bioinformatics
- Revised 2015 version incorporates a new bankruptcy at the present panorama of hierarchical QSAR modeling
- About 1/2 the booklet focuses totally on present paintings, new functions, and rising techniques for the mathematical characterization of crucial points of molecular constitution, whereas the opposite part describes purposes of structural method of new drug discovery, digital screening, protein folding, predictive toxicology, DNA constitution, and structures biology
Read or Download Advances in Mathematical Chemistry and Applications. Volume 1 PDF
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Additional info for Advances in Mathematical Chemistry and Applications. Volume 1
It is shown that they all are reliable measures of molecular structural complexity, increasing in value with the basic complexifying patterns of branching and cyclicity of molecular skeleton. The structure-property models derived for 10 physicochemical properties of alkane compounds show considerable improvement compared to models derived from molecular connectivity indices. The latest extension of these ideas is demonstrated with extended connectivities, walk counts, and Bourgas indices, the latter of which are the first integrated measures of graph complexity and vertex centrality.
Math. 1988, 19, 17-44. Trinajstić, N. ; CRC Press: Boca Raton, FL, 1992, pp. 352. Wiener, H. Structural Determination of Paraffin Boiling Points. J. Am. Chem. Soc. 1947, 69, 17-20. Hosoya, H. Topological Index. A Newly Proposed Quantity Characterizing the Topological Nature of Structural Isomers of Saturated Hydrocarbons. Bull. Chem. Soc. Jpn. 1971, 44, 2332-2339. ; Mauri, A. ; Milan, Italy. 05, 2003; Hall Ass. ; Quincy, MA. Basak, S. ; Harriss, D. ; Magnuson, V. R. 1988. POLLY v. 3: 1988; Copyright of the University of Minnesota.
1988. POLLY v. 3: 1988; Copyright of the University of Minnesota. Basak, S. ; Grunwald, G. , APProbe. 1993; Copyright of the University of Minnesota. Randić, M. On Characterization of Molecular Branching. J. Am. Chem. Soc. 1975, 97, 6609-6615. H. 262. Filip, P. ; Balaban,T. ; Balaban, A. T. A new approach for devising local graph invariants: derived topological indices with low degeneracy and good correlation ability. J. Math. Chem. 1987, 1, 61-83. Basak, S, C. 1999. Information theoretic indices of neighborhood complexity and their applications, In: J.