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

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 pr...

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Publicat a:ChemMedChem
Autors principals: Withnall, Michael, Chen, Hongming, Tetko, Igor V.
Format: Artigo
Idioma:Inglês
Publicat: John Wiley and Sons Inc. 2017
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC5900986/
https://ncbi.nlm.nih.gov/pubmed/28650584
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/cmdc.201700303
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