Published August 23, 2017 | Version v1
Journal article Open

Matched Molecular Pair Analysis on Large Melting Point Datasets: A Big Data Perspective

  • 1. Helmholtz Zentrum Muenchen—German Research Center for Environmental Health, GmbH, Institute of Structural Biology, Neuherberg (Germany)
  • 2. External Sciences, Discovery Sciences, Innovative Medicines and Early Devel- opment Biotech Unit, AstraZeneca R&D Gothenburg, Mçlndal 43183 (Sweden)
  • 3. BIGCHEM GmbH, Ingolstädter Landstraße 1, b. 60w, 85764 Neuherberg (Germany) and Institute of Structural Biology, Helmholtz Zentrum Muenchen—German Research Center for Environmental Health, GmbH, Ingolstädter Landstraße 1, 85764 Neuherberg (Germany)


A matched molecular pair (MMP) analysis was used to examine the change in melting point (MP) between pairs of similar molecules in a set of ∼275k compounds. We found many cases in which the change in MP (ΔMP) of compounds correlates with changes in functional groups. In line with the results of a previous study, correlations between ΔMP and simple molecular descriptors, such as the number of hydrogen bond donors, were identified. In using a larger dataset, covering a wider chemical space and range of melting points, we observed that this method remains stable and scales well with larger datasets. This MMP-based method could find use as a simple privacy-preserving technique to analyze large proprietary databases and share findings between participating research groups.



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BIGCHEM – Big Data in Chemistry 676434
European Commission