Ontology highlight
ABSTRACT:
SUBMITTER: Withnall M
PROVIDER: S-EPMC5900986 | biostudies-literature | 2018 Mar
REPOSITORIES: biostudies-literature
Withnall Michael M Chen Hongming H Tetko Igor V IV
ChemMedChem 20170823 6
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 ran ...[more]