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Matched molecular pair analysis on large melting point datasets: A big data perspective.
ChemMedChem 13, 599-606 (2017)
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 approximate to 275k compounds. We found many cases in which the change in MP (MP) of compounds correlates with changes in functional groups. In line with the results of a previous study, correlations between MP 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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Publication type
Article: Journal article
Document type
Scientific Article
Keywords
General Solubility Equation ; Matched Molecular Pairs ; Melting Points ; Ochem; Artificial Neural-networks; Drug-like Compounds; E-state Indexes; Aqueous Solubility; Partition-coefficients; Water Solubility; Vapor-pressure; Prediction; Nonelectrolytes; Descriptors
ISSN (print) / ISBN
1860-7179
e-ISSN
1860-7187
Journal
ChemMedChem
Quellenangaben
Volume: 13,
Issue: 6,
Pages: 599-606
Publisher
Wiley
Publishing Place
Weinheim
Non-patent literature
Publications
Reviewing status
Peer reviewed
Institute(s)
Institute of Structural Biology (STB)