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Updated: Jul 20, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
Applying computational modeling to drug discovery and development
Neil Kumar1, Bart S Hendriks, Kevin A Janes
1Department of Chemical Engineering, Pfizer Research Technology Center, and Department of Biological Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA. nkumar@mit.edu
Abstract:
Computational models of cells, tissues and organisms are necessary for increased understanding of biological systems. In particular, modeling approaches will be crucial for moving biology from a descriptive to a predictive science. Pharmaceutical companies identify molecular interventions that they predict will lead to therapies at the organism level, suggesting that computational biology can play a key role in the pharmaceutical industry. We discuss pharmaceutically-relevant computational modeling approaches currently used as predictive tools. Specific examples demonstrate how companies can employ these computational models to improve the efficiency of transforming targets into therapies.
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