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Fig. 4 | Acta Neuropathologica Communications

Fig. 4

From: Cerebrospinal fluid penetration of targeted therapeutics in pediatric brain tumor patients

Fig. 4

Comparison of real-world data to predictors of blood-brain barrier penetration. Normalized color-coded (red, unfavorable; yellow, intermediate; blue, favorable for BBB penetration) results, summarizing all examined parameters including literature data (L), in silico results (IS) and the quantification results of active ingredients in CSF samples and ABCB1 experiments (E). Detailed color coding: oral dose (red, < 1 mg/kg; yellow, 1–5 mg/kg; blue > 5 mg/kg); CSF concentration (red, not detected; yellow, < 10 nM; blue, > 10 nM); Molecular weight (red, > 500 g/mol; yellow, 450-500 g/mol; blue, < 450 g/mol; Protein binding (red, > 99%; yellow, 90–99%; blue, < 90%); S + logP (red, < 1,5; blue, > 1,5); Hydrogen bond donors (red, > 5; blue < 5); total polar surface area (red, >90A/Å2; blue<90A/Å2). Rotatable bonds (red, > 8; blue, < 8); collision cross section (red, > 250 Å; yellow, 200-250 Å; blue, < 200 Å); ABCB1-substrate (red, > 2 fold-control; yellow, 1–2 fold-control; blue < 1 fold-control); LogBB (= predicted logarithm of the brain/blood concentrations using ADMET predictor) (red < 0; blue > 0); BBB permeation (predicted likelihood of BBB permeation using ADMET predictor, red, low; blue, high) and SwissADME (red, no penetration, blue, penetration). A detailed description of color-coding is provided also provided in supplementary Additional file 1: Table S5.

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