Alloscore

Alloscore predicts binding affinities of allosteric ligand-protein interactions to support identification and optimization of allosteric modulators for drug discovery.

Key Features:

• Predictive Capability: Alloscore employs computational methods to predict binding affinities between allosteric ligands and proteins.
• Performance in Allosteric Binding Description: The tool demonstrates strong performance in characterizing allosteric binding interactions.
• Application in Virtual Screening and Structural Optimization: Alloscore enables prioritization of compounds in virtual screening and aids structural optimization of allosteric agonists and antagonists.

Scientific Applications:

• Allosteric modulator discovery: Supports discovery of allosteric modulators by predicting binding affinities and prioritizing candidate compounds.
• Virtual screening prioritization: Facilitates compound ranking in virtual screening campaigns targeting allosteric sites.
• Optimization for efficacy and safety: Aids structural optimization of allosteric agonists and antagonists to improve efficacy and specificity and to address limitations of orthosteric drugs such as off-target effects and toxicity.

Methodology:

Computational algorithms model binding affinities from structural data of ligand-protein complexes; models are trained and validated using known allosteric interactions.