ADME Archive

  • From Biological Spectra (multiple protein binding data) to pharmacological profiling!

    From Biological Spectra (multiple protein binding data) to pharmacological profiling!

    An ideal drug cures a decease and does not kill a patient (or even lab animals in the course of preclinical testing). Usual drug discovery paradigm is based on studying a compound’s properties against a specific, normally decease-related (protein) target. The ability of a compound...

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  • From binding data to pharmacokinetics: a novel approach to active drug absorbtion prediction

    From binding data to pharmacokinetics: a novel approach to active drug absorbtion prediction

    Oral administered drugs are mainly absorbed in the small intestine. Here, depending on drug composition and size, absorption can happen through a variety of processes . Through the epithelial cells and the lamina pro- pria the drug passes from the lumen into the blood stream...

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  • Model of Intestinal Passive Absorption

    Model of Intestinal Passive Absorption

    Drug penetration from intestinum into blood can be divided into two processes: the drug diffusion to apical membrane of enterocytes and the drug diffusion through the membrane. Let C0, C1 are drug concentrations in the intestinal lumen and in close to intestinal wall, correspondingly; hd...

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  • QUANTUM and albumin binding calculations: the role of protein flexibility

    QUANTUM and albumin binding calculations: the role of protein flexibility

    Drug distribution within the body is determined mainly by free (unbound) concentration of drug in circulating plasma. The unbound fraction, in turn, depends on drug absorption by plasma proteins. Human Serum Albumin (HSA) is the most abundant blood plasma protein and is produced in the...

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