Cambridge Structural Database conformational preferences

The conformer generator, ROTATE, developed by Schwab [45], can be considered as an extension to CORINA. It is based on a similar set of rules and data as the conformational analysis package, MIMUMBA. The TA library, which reflects the conformational preferences of acyclical parts in small molecule crystal structures, is implemented in ROTATE to explore the conformational space of the open-chain portions of a molecule. A description of the derivation of the TA library from the Cambridge Structural Database, the basis for its application to generate conformations likely to be of biological relevance, and its usage is given in Sec. 5.2.2. 

The last few years have seen substantial interest in the development of database-searching systems for files of 3D structures. The atom coordinate information in such databases is obtained either experimentally, usually from the Cambridge Structural Database, which contains X-ray structures that have been reported in the published literature,or by the use of a struaure-builder, which is a computer program that calculates an approximate 3D structure from a 2D connection table. - The best known of such programs is CONCORD, which uses a knowledge base of rules that describe preferred molecular conformational patterns and a simplified force-field. CONCORD has been widely used for the conversion of both in-house and public databases of 2D structures to 3D form. 

The program MIMUMBA starts from an arbitrary 3D structure and generates other conformations by changing individual torsion angles to values which correspond to different conformational preferences [968] the distribution profiles of allowed and preferred torsion angles are retrieved from corresponding partial structures in the Cambridge database of crystal structures [141]. 

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