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1.
Figure 3

Figure 3. From: Matched Molecular Pair Analysis on Large Melting Point Datasets: A Big Data Perspective.

Examples of functional group transformations.

Michael Withnall, et al. ChemMedChem. 2018 Mar 20;13(6):599-606.

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2.
Figure 2

Figure 2. From: Matched Molecular Pair Analysis on Large Melting Point Datasets: A Big Data Perspective.

Correlation between predicted and observed ΔlogS, and the results of a consensus model of the two approaches.

Michael Withnall, et al. ChemMedChem. 2018 Mar 20;13(6):599-606.

CitationFull text

3.
Figure 1

Figure 1. From: Matched Molecular Pair Analysis on Large Melting Point Datasets: A Big Data Perspective.

An example of a matched molecular pair: the structures differ by a hydroxy group (highlighted).

Michael Withnall, et al. ChemMedChem. 2018 Mar 20;13(6):599-606.

CitationFull text

4.
Figure 4

Figure 4. From: Matched Molecular Pair Analysis on Large Melting Point Datasets: A Big Data Perspective.

A histogram of the melting points of all compounds used in the study. The majority of compounds involved were in the drug‐like range of 50–250 °C.

Michael Withnall, et al. ChemMedChem. 2018 Mar 20;13(6):599-606.

CitationFull text

5.
Figure 5

Figure 5. From: Matched Molecular Pair Analysis on Large Melting Point Datasets: A Big Data Perspective.

A PCA plot of the two first principal components of the eight descriptors used in the analysis. The change of color from blue to red indicates increasing compound melting point. The PCA plot was generated using the PAST software package.

Michael Withnall, et al. ChemMedChem. 2018 Mar 20;13(6):599-606.

CitationFull text

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