Fig. 1 | Scientific Reports

Fig. 1

From: Computational identification of potential antifungal targets against Claviceps purpurea via MD simulation and MM/GBSA

Fig. 1

A schematic representation of the subtractive genomics approach: data retrieval, core proteome generation (OrthoFinder), human non-homologous protein filtering (BlastP), subcellular localization (Wolf PSORT), essential gene prediction (Geptop 2.0), druggability analysis (DrugBank + ARG-ANNOT), 3D modeling (SwissModel), validation (PROCHECK), docking (PyRx), and MD simulation (Desmond).

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