Alignment of 3D-Structures by the Method of 2D-Projections
Daniel D. Robinson, Paul D. Lyne, W. Graham Richards · Journal of Chemical Information and Computer Sciences · 1999
The three-dimensional shape of a molecule can be analyzed by considering a series of two-dimensional projections. By comparing projections of two molecules a mechanism for the alignment of three-dimensional structures is derived. The efficiency of this two-dimensional comparison permits a sequential search over alignment space thereby eliminating misconvergence problems that plague many existing automated alignment procedures. Examples of molecular alignment by this method are illustrated together with several variations on the basic procedure. These variations permit a wide variety of structures to be considered. The existence of a reliable and efficient automated alignment methodology has important ramifications for QSAR studies and general chemical informatics.