Prediction of protein-protein interactions by docking methods
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Updated: Oct 2, 2026

Protein Target Prediction and Validation of Small Molecule Compound
Published on: February 23, 2024
Graham R Smith1, Michael J E Sternberg
1Biomolecular Modelling Laboratory, Imperial Cancer Research Fund, 44 Lincoln's Inn Fields, WC2A 3PX, London, UK.
Abstract:
Recently, developments have been made in predicting the structure of docked complexes when the coordinates of the components are known. The process generally consists of a stage during which the components are combined rigidly and then a refinement stage. Several rapid new algorithms have been introduced in the rigid docking problem and promising refinement techniques have been developed, based on modified molecular mechanics force fields and empirical measures of desolvation, combined with minimisations that switch on the short-range interactions gradually. There has also been progress in developing a benchmark set of targets for docking and a blind trial, similar to the trials of protein structure prediction, has taken place.
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