Journal
MOLECULAR INFORMATICS
Volume 36, Issue 1-2, Pages -Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/minf.201600091
Keywords
cheminformatics; cyclooxygenase; drug discovery; molecular similarity; natural product
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Funding
- OPO-Foundation Zurich
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Molecular descriptors capture diverse structural information of molecules and are a prerequisite for ligand-based similarity searching. In this study, we introduce topological matrix-based descriptors to virtual screening for hit discovery. We evaluated the usefulness of matrix-based descriptors in a retrospective setting and compared them with topological pharmacophore descriptors. Special attention was given to the influence of data pre-processing and the applied similarity metric on the virtual screening per-formance. Overall, the MB descriptors showed a competitive and complementary performance to other descriptors. A prospective screen of a commercial compound library led to the discovery of a novel natural-product-derived cyclooxygenase-2 inhibitor predicted to interact differently with the target protein compared to the query compound ibuprofen. The results of our study motivate the use of matrix-based descriptors for molecular similarity-based virtual screening and scaffold hopping.
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