A QUANTITATIVE REPRESENTATION OF MOLECULAR-SURFACE SHAPE .1. THEORY AND DEVELOPMENT OF THE METHOD

The importance of molecular shape in many areas of biochemistry and bi omolecular interactions is well recognised. In spite of this a rigorou s and widely applicable means of defining and quantifying molecular sh ape has not been available. This paper, the first of a series of paper s, presents a new method of quantifying molecular ''surface'' shape. T he development of the technique, based on Fourier shape descriptors is discussed in some depth including the computer programs written to im plement and test the method. A subsequent paper will present results o btained from the application of the new quantitative molecular shape d escriptors.