Summary
Three-dimensional (3D)-database searches are now being widely applied to determine potential new active molecules. Many structural data sets obtained as a result of these searches are still large in size. In this paper we apply molecular similarity calculations as a rapid method to screen two such data sets. In the first investigation, synthetic candidates, produced as a result of a tendamistat β-turn mimic search, were tested for their ability to imitate the β-turn backbone. In the second study, structures extracted through a histamine pharmacophore query search were examined on the basis of their electronic similarity to histamine. Molecular similarity is shown to provide a rapid means of gaining insight into the composition of molecular data sets, with possible implications for future full 3D-database searches.
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Good, A.C., Hodgkin, E.E. & Richards, W.G. Similarity screening of molecular data sets. J Computer-Aided Mol Des 6, 513–520 (1992). https://doi.org/10.1007/BF00130401
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DOI: https://doi.org/10.1007/BF00130401