DruGUI 2.0: Mapping Protein Druggability with Probe-Based Molecular Dynamics

Carlos Ventura; Anthony Bogetti; Ji Young Lee; ivet bahar; Anupam Banerjee; Matthew Licht

doi:10.5281/zenodo.20511356

June 2, 2026Open Access

DruGUI 2.0: Mapping Protein Druggability with Probe-Based Molecular Dynamics

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Key Points

The aim is to evaluate the druggability of proteins using small molecular dynamic simulations with probes.
Developed as a Python module within the ProDy API.
Utilizes small molecular dynamics simulations with drug-like fragments as probes.
Identifies druggable sites on proteins.
Successfully maps potential druggable sites on various proteins.
Demonstrates improved efficiency in drug site identification compared to previous versions.

Implication

DruGUI 2.0 maps druggable sites in proteins using molecular dynamics simulations with probes, highlighting its potential applications.

Abstract

DruGUI 2.0 is a Python module in the ProDy application programming interface (API) that assess the druggability of proteins through small molecular dynamic simulations in the presence of probes, which are drug-like fragments, to find druggable sites.

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Cite This Study

Ventura et al. (2026) studied this question.

synapsesocial.com/papers/6a211611d499ed480b16f13f https://doi.org/10.5281/zenodo.20511356

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DruGUI 2.0: Mapping Protein Druggability with Probe-Based Molecular Dynamics

Key Points

Implication

Abstract

Discussion

Cite This Study

DruGUI 2.0: Mapping Protein Druggability with Probe-Based Molecular Dynamics

Key Points

Implication

Abstract

Discussion

Cite This Study

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