20140171332 | SYSTEM FOR THE EFFICIENT DISCOVERY OF NEW THERAPEUTIC DRUGS - The invention provides for carrying out 3-dimensional similarity searching by comparing a probe molecule to each member of a 3-dimensional database. The probe molecule is overlapped with each member of a database of molecules and then the database molecule is rotated and translates until its similarity with the probe molecule is maximized. The system can contain ten different scoring functions to rate the similarity between the two molecules. Each function employs different molecular features when scoring a particular comparison. Some methods are based on the relative shape of the two molecules, and some are based on the overlap of key atoms such as oxygen, nitrogen, sulfur, and/or halogens. | 06-19-2014 |