By Subhash C. Basak, Visit Amazon's Guillermo Restrepo Page, search results, Learn about Author Central, Guillermo Restrepo, , Jose L. Villaveces

ISBN-10: 1681081989

ISBN-13: 9781681081984

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 through sixty eight across the world popular specialists in those volumes.

Each quantity contains a smart integration of mathematical and chemical ideas and covers a number of 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, functions of in part ordered units (posets) in chemistry, optimum characterization of molecular complexity utilizing graph idea, various connectivity matrices and their polynomials, use of 2nd fingerprints in similarity-based digital screening, mathematical methods to molecular constitution iteration, comparison graphs, functions of molecular topology in drug layout, density useful conception of chemical reactivity, program of mathematical descriptors within the quantification of drug-likeness, software of pharmacophores in drug layout, and masses more.

    • Brings jointly either the theoretical and useful features of the basic strategies of mathematical chemistry
    • Covers purposes in assorted components of physics, chemistry, drug discovery, predictive toxicology, structures biology, chemoinformatics, and bioinformatics
    • Revised 2015 version features a new bankruptcy at the present panorama of hierarchical QSAR modeling
    • About half the booklet focuses totally on present paintings, new functions, and rising techniques for the mathematical characterization of crucial features 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

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

    Example text

    Basak, S. ; Shi, X. QSAR with few compounds and many features. J. Chem. Inf. Comput. , 2001, 41, 663-670. Mathematical Structural Descriptors [41] [42] [43] [44] [45] [46] [47] [48] [49] [50] [51] [52] [53] [54] [55] Advances in Mathematical Chemistry and Applications, Vol. 1, (Revised Edition) 21 Hawkins, D. ; Basak, S. ; Mills, D. Assessing model fit by cross-validation. J. Chem. Inf. Comput. , 2003, 43, 579-586. Kraker, J. ; Hawkins, D. ; Basak, S. ; Mills, D. Quantitative structureactivity relationship (QSAR) modeling of juvenile hormone activity: Comparison of validation procedures.

    Symbols: those depicted in Fig. (1). 3. Functions: order relationships shown in each column of Fig. (1). Fig. (2) shows an example of the function applied to the first column of Fig. (1). Figure 2: Order relation of the substances depicted in the left-hand-side column of Fig. (1) regarding their affinities towards acid spirits (top of the column); 1 indicates the greatest affinity, 4 the lowest one. Benzene’s Structure In [32] Klein and Bytautas discuss how ordering of substances and their isomeric substituents were fundamental for finding the hexagonal symmetry of benzene molecules.

    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. Internet Electr. J. Mol. Design, 2002, 1, 374-387. Basak, S.

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