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Updated: May 26, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
Leveraging structural information for the discovery of new drugs: computational methods
Toan B Nguyen1, Sergio E Wong, Felice C Lightstone
1Lawrence Livermore National Laboratory, Physical and Life Sciences Directorate, Livermore, CA, USA.
Abstract:
Escalating problems with drug resistance continue to compromise the effectiveness of commercial antibiotics, necessitating the search for novel classes of antimicrobial agents. To circumvent problems with resistance, a multitarget single-pharmacophore approach has been employed to discover inhibitors that possess balanced activity against multiple target enzymes. In this chapter, we examine the application of computational techniques, in particular, structure-based drug design approaches, to design new dual-targeting antibacterial agents against bacterial topoisomerases.
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