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Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions

Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions

Tokyo Bioinformatics Meeting 第5回研究会の発表資料

GitHub :
https://github.com/ohuelab/QEPPI

Reference :
Kosugi T, Ohue M. Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions. International Journal of Molecular Sciences. 2021; 22(20):10925. https://doi.org/10.3390/ijms222010925

A5e0de9c8aabaeeb3d04cbf7943150cf?s=128

くろたんく

November 13, 2021
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     BOEUIVT —2&%NBZCFBTJNJMBSJOEFYUP2&11* Int. J. Mol. Sci. 2021, 22, 10925 4 of 15 (a) QED (b) QEPPI Figure 2. Distribution of QED and QEPPI in the PPI-targeting compounds dataset and FDA-approved drug dataset. Each filled area extends to represent the entire data range, with optional lines at the median. The QED score was calculated for both datasets (a). The QEPPI score was calculated for both datasets (b). Figure 2a shows that PPI-targeting compounds exhibit a lower distribution of QED scores compared to conventional drugs, suggesting that QED is not an appropriate measure for PPI-targeting compounds, as it typically represents oral drug-like properties rather than drug-likeness. Figure 2b shows that PPI-targeting compounds have a higher distribution of QEPPI scores compared to conventional drugs, and a QEPPI threshold of 0.5 is sufficient to identify approximately 75% of PPI-targeting compounds. Furthermore, PPI-target drugs Int. J. Mol. Sci. 2021, 22, 10925 (a) QED (b) QEPPI Figure 2. Distribution of QED and QEPPI in the PPI-targeting compounds dataset and FDA-approv filled area extends to represent the entire data range, with optional lines at the median. The QED sc both datasets (a). The QEPPI score was calculated for both datasets (b). Figure 2a shows that PPI-targeting compounds exhibit a lo scores compared to conventional drugs, suggesting that QED is no for PPI-targeting compounds, as it typically represents oral drug-l drug-likeness. Figure 2b shows that PPI-targeting compounds h of QEPPI scores compared to conventional drugs, and a QEPPI th to identify approximately 75% of PPI-targeting compounds. Furth have been removed from the FDA dataset based on the literat
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