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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 growth 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 the world over well known specialists in those volumes.

Each quantity includes a sensible integration of mathematical and chemical recommendations and covers quite a few functions 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 in part 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 methods to molecular constitution new release, comparison graphs, functions of molecular topology in drug layout, density useful concept of chemical reactivity, software 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 functional elements of the basic options of mathematical chemistry
    • Covers purposes in different components of physics, chemistry, drug discovery, predictive toxicology, platforms biology, chemoinformatics, and bioinformatics
    • Revised 2015 version contains a new bankruptcy at the present panorama of hierarchical QSAR modeling
    • About 1/2 the ebook 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 functions of structural method of new drug discovery, digital screening, protein folding, predictive toxicology, DNA constitution, and structures biology

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

    Sample text

    Vol. , USA, 1998. D. Tolerance space and molecular similarity. SAR QSAR Environ. Res. 1995, 3, 265-277. A. Equality, Resemblance, and Order; Mir Publishers; Moscow, 1975. Basak, S. ; Gute, B. ; Hawkins, D. M. Quantitative molecular similarity methods in the property/toxicity estimation of chemicals: A comparison of arbitrary versus tailored similarity spaces. J. Mol. Struct. (THEOCHEM), 2003, 622, 127-145. Gute, B. ; Basak, S. ; Hawkins, D. M. Tailored similarity spaces for the prediction of physicochemical properties.

    Functions: fr ⟶ m and m ⟶ fr. Another FCA application, this time to radionuclides used in diagnosis, is found in reference [58]. Ordering Thinking in Chemistry Advances in Mathematical Chemistry and Applications, Vol. 1, (Revised Edition) 37 CONCLUDING REMARKS The examples of order theory in chemistry shown in the current chapter are a clear illustration of the presence of order theory in chemistry and of their different opportunities in mathematical chemistry. Perhaps the most important conclusion from this chapter is that by using the mathematical thinking in chemistry (particularly restricted to order theory) several chemical situations can be formalised.

    Let H = (X, C) be a directed graph of (X, ≼), where C is the set of directed edges containing the cover pairs in X. H is called the Hasse diagram of the poset (X, ≼) if it is drawn in the Euclidean plane whose horizontal/vertical coordinate system requires that the vertical coordinate of x ∈ X be larger than the one of y ∈ X if y ≼: x. Some particular instances of order theory in chemistry are Geoffroy’s affinity table (see below), Ruch’s algebraic description of chirality [24-26]; Randić’s approaches to molecular structure [27], Halfon et al.

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