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Updated: Feb 3, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
The power of combining phenotypic and target-focused drug discovery
Ralf Heilker1, Uta Lessel1, Daniel Bischoff1
1Boehringer Ingelheim Pharma GmbH & Co KG, Birkendorfer Str. 65, Biberach 88400, Germany.
Abstract:
A fierce dispute has arisen between the supporters of phenotypic and target-focused screening regarding which path grants the higher probability of successful drug development. A chance to reconcile these two approaches lies in successful target deconvolution (TD) after phenotypic screens. But, despite the panoply of available in vitro TD methods, the task of matching a phenotypically active compound with a biomolecular target remains challenging. Consequently, this review details the latest developments of in silico techniques that expedite TD. Ultimately, the deconvoluted target allows us to reap the benefits of the phenotypic and target-focused approaches.
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