A structure–kinetic relationship study using matched molecular pair analysis
نویسندگان
چکیده
منابع مشابه
Mining Chromatographic Enantioseparation Data Using Matched Molecular Pair Analysis.
We apply matched molecular pair (MMP) analysis to data from ChirBase, which contains literature reports of chromatographic enantioseparations. For the 19 chiral stationary phases we examined, we were able to identify 289 sets of pairs where there is a statistically significant and consistent difference in enantioseparation due to a small chemical change. In many cases these changes highlight en...
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Biopharmaceuticals hold great promise for the future of drug discovery. Nevertheless, rational drug design strategies are mainly focused on the discovery of small synthetic molecules. Herein we present matched peptides, an innovative analysis technique for biological data related to peptide and protein sequences. It represents an extension of matched molecular pair analysis toward macromolecula...
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Molecular matched pair (MMP) analysis has been used for more than 40 years within molecular design and is still an important tool to analyse potency data and other compound properties. The methods used to find matched pairs range from manual inspection, through supervised methods to unsupervised methods, which are able to find previously unknown molecular pairs. Recent publications demonstrate ...
متن کاملLimits to molecular matched-pair analysis: the experimental uncertainty case
Matched-Molecular Pair (MMP) analysis has recently emerged as a data analysis technique in medicinal chemistry. It quickly gained scientific momentum because it tackles key questions in lead optimization. In contrast to classical global QSAR models that attempt to predict the absolute numbers of ADME (absorption, distribution, metabolism, excretion) and toxicological properties, MMP analyses pr...
متن کاملObstetric outcome in donor oocyte pregnancies: a matched-pair analysis
BACKGROUND To investigate the obstetrical and perinatal impact of oocyte donation, a cohort of women who conceived after OD was compared with a matched control group of women who became pregnant through in vitro fertilisation with autologous oocytes (AO). METHODS A matched-pair analysis has been performed at the Centre for Reproductive Medicine of the UZ Brussel, Dutch speaking Free Universit...
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ژورنال
عنوان ژورنال: RSC Medicinal Chemistry
سال: 2020
ISSN: 2632-8682
DOI: 10.1039/d0md00178c