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Development of DHODH inhibitors incorporating virtual screening, pharmacophore modeling, fragment-based optimization methods, ADMET, molecular docking, molecular dynamics, PCA analysis, and free energy landscape

Table 5

Structure, Libdock, and CDOCKER energy scores of original compound 1281 and its derivatives 1281_65 and 1281_66.

Table 5

doi: https://doi.org/10.1371/journal.pone.0342461.t005