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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 new 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 through sixty eight across the world well known specialists in those volumes.

Each quantity includes a sensible integration of mathematical and chemical strategies and covers a number of 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 idea, diversified connectivity matrices and their polynomials, use of second fingerprints in similarity-based digital screening, mathematical techniques to molecular constitution iteration, comparison graphs, purposes of molecular topology in drug layout, density sensible thought of chemical reactivity, program of mathematical descriptors within the quantification of drug-likeness, software of pharmacophores in drug layout, and lots more and plenty more.

    • Brings jointly either the theoretical and useful features of the basic ideas of mathematical chemistry
    • Covers functions in various components of physics, chemistry, drug discovery, predictive toxicology, platforms biology, chemoinformatics, and bioinformatics
    • Revised 2015 version incorporates a new bankruptcy at the present panorama of hierarchical QSAR modeling
    • About 1/2 the publication focuses totally on present paintings, new functions, and rising ways 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 platforms biology

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    Extra resources for Advances in Mathematical Chemistry and Applications. Volume 1

    Example text

    J. Radioanal. Nucl. , 2013, 298, 1937-1946. Hosoya, H. What can mathematical chemistry contribute to the development of mathematics?. HYLE – Int. J. Phil. , 2013, 19, 87-105. 2011,13,2 33-249. J. Similarity and dissimilarity in posets. J. Math. , 1995, 18, 321-348. Restrepo, G. Quantifying complexity of partially ordered sets. ; Springer: Berlin, Germany, 2014; Chapter 5, 85-106 Butler, D. Academics strike back at spurious rankings. Nature 2007, 447, 514-515. Butler, D. Experts question rankings of journals.

    This chapter reviews some attempts to optimize the characterization of molecular structure via an integrated representation that accounts in a systemic manner for the contributions of all substructures. In its simplest version this approach counts the subgraphs of all sizes, the resulted single number being shown to be a very sensitive measure of structural complexity. The most complete version builds (i) an ordered set of counts of subgraphs of increasing number of edges, (ii) weights each subgraph with the value of selected graph-invariant, building a weighted ordered set, and (iii) sums up all the subgraph contributions to produce the overall value of the graph-invariant.

    However, 19th-century chemists were more akin to connectivity in atoms, more oriented towards graphs, than to geometrical assembles. A B Figure 3: Posets for substituted benzenes with A) hexagonal and B) trigonal-prismatic geometry. In A and B the molecular skeleton is represented by a hexagon and by a trigonal-prism, respectively, where the carbon bonded to the substituted hydrogen is represented by a black circle. Ordering Thinking in Chemistry Advances in Mathematical Chemistry and Applications, Vol.

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