Challenges in Visual Analysis of Ensembles
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Updated: Feb 11, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
Abstract:
Modeling physical phenomena through computational simulation increasingly relies on generating a collection of related runs, known as an ensemble. This article explores the challenges we face in developing analysis and visualization systems for large and complex ensemble data sets, which we seek to understand without having to view the results of every simulation run. Implementing approaches and ideas developed in response to this goal, we demonstrate the analysis of a 15K run material fracturing study using Slycat, our ensemble analysis system.
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