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Quantitative Series Enrichment Analysis (QSEA): a novel procedure for 3D-QSAR analysis

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Abstract

A novel procedure is proposed for 3D-QSAR analysis. The composition of 16 published QSAR datasets has been examined using Quantitative Series Enrichment Analysis (QSEA). The procedure is based on topomer technologies. A heatmap display in combination with topomer CoMFA and a novel series trajectory analysis revealed critical information for the assembly of structures into meaningful series. Global and local centroid structures can be determined from a similarity distance matrix and build the origins for stepwise model building by increasing the similarity radius around the centroid nucleus. The results indicate that the new procedure allows determination of whether compounds belong to an emerging structure-activity relationship and which compounds can be predicted within reliable limits.

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Author information

Authors and Affiliations

  1. Tripos International, Martin-Kollar-Strasse 17, Munich, 81829, Germany

    Bernd Wendt

  2. Tripos International, 1699 South Hanley Road, St. Louis, MO, 63144, USA

    Richard D. Cramer

Authors
  1. Bernd Wendt
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  2. Richard D. Cramer
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Correspondence to Bernd Wendt.

Electronic supplementary material

Below is the link to the electronic supplementary material (Structures and potency data (given in pIC50 values) for all compounds of 16 datasets in PDF-format).

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Wendt, B., Cramer, R.D. Quantitative Series Enrichment Analysis (QSEA): a novel procedure for 3D-QSAR analysis. J Comput Aided Mol Des 22, 541–551 (2008). https://doi.org/10.1007/s10822-008-9195-6

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  • DOI: https://doi.org/10.1007/s10822-008-9195-6

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