Automated conformational analysis and structure generation
Andrew R. Leach · Pesticide Science · 1991
Abstract An approach for automatically and rapidly searching a molecule's conformational space to determine low‐energy conformations is described. The method takes a simple 2D description of the molecule (atom types and connectivity), recognizes the presence of conformational units about which it has ‘knowledge’ and generates structures by template joining. Some of the algorithms which can be used to search the conformational space are described, as are methods to manipulate conformational information. Such an approach may be used to generate multiple conformations which may be further refined or stored in some form of 3D database.