Abstract
With the advent of databases capable of storing full 3-D information on chemical structures, it is now feasible to search such databases for particular arrangements of atoms or functional groups. This is of particular importance in drug design, where known 3-D dispositions of atoms or groups (pharmacophores) are believed to be responsible for the physiological action of the drug. When designing a 3-D database system, it is necessary to include information on the conformational flexibility of a molecule, since a given molecule can exist in a variety of different conformations. This paper presents a novel way of storing this information, in which disk storage requirements and search times are independent of the number of conformations stored. A system based on this approach thus enables a true search to be performed, finding all possible matches to a given pharmacophore, not just those corresponding to the particular conformation stored. This paper describes the architecture of such a system and the processes that are carried out during a search, with special emphasis on the 3-D keys used to store and retrieve data.
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© 1993 Springer-Verlag Berlin Heidelberg
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Murrall, N.W., Davies, E.K. (1993). Conformational Freedom in 3-D Databases. In: Warr, W.A. (eds) Chemical Structures 2. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-78027-1_26
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DOI: https://doi.org/10.1007/978-3-642-78027-1_26
Publisher Name: Springer, Berlin, Heidelberg
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