The algorithm requires a surface representation for both the ligand and the receptor. The surfaces are represented by critical points, accurately and sparsely placed, at key locations on the molecular surface.
In the algorithm, there are two phases, as before: In the preprocessing phase, the ligand molecules are preprocessed, and their geometrical information is encoded in the hash table. Then, in the recognition phase, the features of the receptor are used to obtain an index to hash table, and the corresponding entries in the hash table receive a vote. At the end of the process, the ligand molecules that receive the highest number of votes can be selected for a more careful analysis.
Prof. Ashay Dharwadker