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Furthermore, we have extended the concept of MMPs to matched molecular series, i.e., analog series with different molecular core structures but corresponding substitution patterns [5, 6].
Two molecular series of resolvins have been characterised, namely E- and D-series resolvins which possess distinct structural, biochemical and pharmacological properties.
The choice of the molecular series, and their structural variations, used in QSKR modeling is fundamental to understanding the mechanistic implications of ligand and/or drug target binding and/or unbinding processes.
Each subset represents a so-called "structurally analogous matching molecular series" (A_MMS).
Each matrix contains at least two analogous matching molecular series (MMS) with structurally related yet distinct cores.
Here we greatly enhance the performance of MMPA for activity prediction by extending to Matched Molecular Series [3, 4].
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When the presence of the observed activity dependency is replaced by its average within the self-consistent equation (Eq. (3)) over the entire N-molecular series, the averaged residual-QSAR model is changed to the following: (8).
The polymer is a main-chain random copolyester available as a molecular weight series covering the range 4600-14 400.
The highest molecular weight series shows either a regime II-regime III transition or simply regime III.
This method was used to select the best parameters for classifying the chemicals by their carcinogenic potency (P-carcinogens and NP- non-carcinogens) among the different molecular descriptors series.
In addition, a molecular hybrid series combining the 1,2,4-triazine scaffold to the well-known anticancer drug 6-mercaptopurine (6-MP) was synthesized in order to explore its "double-drug" antitumor effect.
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