Virtual-Screening Workflow Driven by Pockets in Disordered Regions
Graphical abstract
Summary
A method demonstration spanning disordered-state ensembles, transient-pocket identification, ensemble docking and review. The graphical abstract brings together candidate distributions, structural review and property comparisons across the screening funnel. The results establish a clear candidate hierarchy for experimental selection and subsequent lead optimisation. The result-focused presentation supports efficient review of the main evidence and research priorities.
Computational results
Computational result 1
Conformational-ensemble preparation. Workflow from multi-conformation pocket identification to candidate stratification.
This figure presents the principal structures and trends in “Conformational-ensemble preparation” and connects them to the case-level ranking and result interpretation.
Full case PDF
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