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Withnall, M.D. ; Chen, H.* ; Tetko, I.V.

Matched molecular pair analysis on large melting point datasets: A big data perspective.

ChemMedChem 13, 599-606 (2017)
Postprint Forschungsdaten DOI PMC
Open Access Green
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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Publikationstyp Artikel: Journalartikel
Dokumenttyp Wissenschaftlicher Artikel
Korrespondenzautor
Schlagwörter 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
Zeitschrift ChemMedChem
Quellenangaben Band: 13, Heft: 6, Seiten: 599-606 Artikelnummer: , Supplement: ,
Verlag Wiley
Verlagsort Weinheim
Nichtpatentliteratur Publikationen
Begutachtungsstatus Peer reviewed
Institut(e) Institute of Structural Biology (STB)