Interactive Flexible Molecular Fitting Program to be Integrated into Computer-Aided Molecular Modelling Systems

Barino's flexible molecular fitting program FMFIT is significantly revised by the use of the distance matrix algorithm. The implementation of a new program, Improved or Interactive Flexible Molecule Fit (IFMFIT), into an in-house molecular modelling system is detailed. An application is presented relevant to the field of computer-aided drug design studies. The possibility of chemical and spatial equivalences between functional groups of rigid opiates and those of conformationally constrained cyclic analogues of enkephalin is demonstrated.