MIMUMBA conformational analysis

Although somehow out of date, the program is still available from QCPE and has found use in at least two recent programs MIMUMBA [14,15] for conformational analysis and FlexX [16] for the automatic and flexible docking of ligands into receptor sites of proteins. 

Klebe and Mietzner [14] and Klebe et al. [15] developed the conformational analysis package, MIMUMBA, which generates ensembles of conformations for small-sized and medium-sized typical druglike compounds. MIMUMBA is a rule-based and data-based approach and treats the cyclical and acyclical parts of a molecule separately. 

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. 

To explore the conformational space of the acyclical parts of a molecule, MIMUMBA uses a set of rules and data that results from a statistical analysis of the... 

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