The inverse molecular transform index: A descriptor for molecular similarity analysis
Article first published online: 19 OCT 2004
Copyright © 1993 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Supplement: Proceedings of the International Syposium on the Application of Fundamental Theory to Problems of Biology and Pharmacology
Volume 48, Issue Supplement 20, pages 139–145, 13/20 March 1993
How to Cite
King, J. W. (1993), The inverse molecular transform index: A descriptor for molecular similarity analysis. Int. J. Quantum Chem., 48: 139–145. doi: 10.1002/qua.560480716
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Received: 12 MAR 1993
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.