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Fig. 5 | Journal of Cheminformatics

Fig. 5

From: KRDS: a web server for evaluating drug resistance mutations in kinases by molecular docking

Fig. 5

BCR-ABL1-T315I and EGFR-T790M docking scores. a The Gold fitness scores of the T315I-sensitive drugs imatinib, dasatinib, nilotinib, and bosutinib decreased by more than 20% compared to those of the wild type. However, the docking scores of the T315I-insensitive drugs ponatinib and axitinib remained higher than those of other T315I-sensitive drugs. b The EGFR-T790M mutant is known to be responsible for resistance to erlotinib and gefitinib, and their docking scores decreased by 20 and 36%, respectively, in the docking simulation. c The absolute values of the Vina scores (kcal/mol) of T315I decreased by 41.93, 28.73, 24.74, and 31.24% for imatinib, bosutinib, dasatinib, and nilotinib, respectively, compared to those of the wild type. The docking scores of T315I for ponatinib and axitinib decreased by 11.76 and 5.61%, respectively. However, the docking score of ponatinib for T315I was already high, with an absolute value of 10.5 kcal/mol. d The absolute values of Vina scores (kcal/mol) of T790M decreased by 29.13 and 13.48% for erlotinib and gefitinib, respectively, compared to those of the wild type

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