A quantitative representation of molecular surface shape. I: Theory and development of the method

The importance of molecular shape in many areas of biochemistry and biomolecular interactions is well recognised. In spite of this a rigorous and widely applicable means of defining and quantifying molecular shape has not been available. This paper, the first of a series of papers, presents a new method of quantifying molecular “surface” shape. The development of the technique, based on Fourier shape descriptors is discussed in some depth including the computer programs written to implement and test the method. A subsequent paper will present results obtained from the application of the new quantitative molecular shape descriptors.

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