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  • 1
    Electronic Resource
    Electronic Resource
    The integrated molecular transform as a correlation parameter (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 27-34 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The molecular transform is an alternate means of considering numerical representations of molecules in a manner designed to generate indices that can be related to structural and physiochemical parameters. The literature has shown that the transform, actually the Fourier transform, is operable on representations such as Cartesian coordinates or graphically derived depictious reflected by adjacency or distance matrices. The resulting curve may be used to give a binary index of the molecule or integrated to give an area-related index; either of these indices may be used as a correlation parameter in structure-activity studies. In this instance the individual bond distance matrices of a series of structurally diverse compounds served as input for a transform program. The derived index was then used to correlate both physical property and pharmacological activity indices for the series; correlation coefficients were comparable to those reported for the valence molecular connectivity parameter of Kier and Hall. The study also showed that lower correlation coefficients resulted when the index was based on the transform of hydrogen-suppressed structures.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560381706
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  • 2
    Electronic Resource
    Electronic Resource
    The inverse molecular transform index: A descriptor for molecular similarity analysis (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 139-145 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The fast Fourier transform of a free-induction decay curve generated by a Fourier operation on a bond distance matrix representation of a molecule gives a frequency domain spectrum that, when plotted as a line of points, is similar to a chromatogram and is called the inverse molecular transform. Within a series of compounds including lower alkanes, alkenes, cyclics, heteroalipathics, and aromatics, the amplitude of the transform ordinates increased directly with the size of the molecule and with going from straight chain to cyclic structures with the same number of carbon atoms. A derived transform index gave a unitary numerical structure descriptor that was used in a topological comparison of structures and is called the transform similarity ratio. With further investigation, this methodology appears to have the potential to generate correlation descriptors, other molecular similarity measures, or an index of protein globularity. © 1993 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480716
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  • 3
    Electronic Resource
    Electronic Resource
    Dimensional response of the integrated molecular transform (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 289-297 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The integrated molecular transform provides a unitary chemical structure index that is useful in quantitative structure-activity/property studies. The transform is generated by a Fourier operation on any one of several different matrices of structure representation, e.g., adjacency, bond count, distance between bonded atoms (termed 2-dimensional [2-D]), and distance between all atoms in a molecule (termed 3-dimensional [3-D]). In this study, the integrated transforms based on bond count and 2-D and 3-D structure matrices have been generated and used to correlate an enthalpy function and heats of formation in a series of linear and branched hydrocarbons; these indices were also compared with the 3-D Wiener number and Randić branching indices for the series. For the linear regression model, the branching and 3-D Wiener indices correlate the enthalpy function best, but the 2-D molecular transform is most appropriate for heats of formation. A normalized linear model shows that the 3-D Wiener number and 2-D molecular transform are most appropriate for the former data, whereas the latter is most effectively correlated with the 2-D molecular transform. For reasons not clear, the 3-D molecular transform is a less suitable index for the noted thermodynamic functions in this series.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400726
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  • 4
    Electronic Resource
    Electronic Resource
    Molecular transform quantization of enzyme surface probes (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 179-185 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Inhibition of enzyme function by series of appropriate substrates is the first step in the classical approach to definition of the reactive or binding sites on an enzyme surface. Several years ago, M. I. Kabachnik and his colleagues published inhibition rate data for acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) by phosphonates and phosphates. Some of the phosphonate data has been reexamined from a structure-activity point of view using the square root of the integrated molecular transform as a unitary structure descriptor. Linear regressions showed good correlation in the BuChE case; less adequate correlation were manifested with the AChE data. This is attributable to the predominantly lipophilic nature of the interaction between BuChE and substrates as compared to AChE, where electronic factors may have a prominent role. The correlation further suggest a different, but nontrivial, mode of action between the respective enzymes and their substrates. © 1992 John Wiley & Sons, Inc.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440717
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  • 5
    Electronic Resource
    Electronic Resource
    Correlation of the partition coefficient with the molecular transform index in series of organophosphorus compounds (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 209-214 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The molecular transform index (FTm) is a unitary representation of a molecule based on a Fourier operation on the bond distance or graphical descriptor matrices of the structure while incorporating the atomic number of the constituent atoms. In a series consisting of phosphonates, phosphonothionates, and a phosphinate, the FTm gave an excellent linear correlation (R = 0.91) with experimentally determined octanol/water partition coefficients (log Po/w). In a second group containing phosphonofluoridates, thionophosphonofluoridates, and phosphoramidofluoridates, the FTm correlation with log Po/w, calculated by the π-fragment method, served to separate the fluoridates and amidates as structural subclasses. © 1994 John Wiley & Sons, Inc.This article is a U.S. Government work and, as such, is in the public domain in the United States of America.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520717
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