Protein-Protein Interactions with the Fragment Molecular Orbital Method.

Protein-Protein Interactions Analyzed by the Fragment Molecular Orbital Method.

Untangling the Complexity of Binding Across Biomolecular Interfaces with Interaction Network Models.

The C SV /RIN methodology is described and its practical usage is illustrated on representative complexes.

Protein–protein interaction inhibitors in the human proteome: lessons from 117 targeted interactions

A framework for accelerating the development of next-generation PPI therapeutics is provided by connecting interface architecture with optimal inhibitor modality and discovery strategy, revealing clear links between interface topology and inhibitor discovery strategies.

ProtLID2.0: A Residue-Specific Pharmacophore Framework for Protein-Protein Docking.

ProtLID2.0 is presented, a residue-specific pharmacophore framework that generates coordinate-based interaction preferences from molecular dynamics simulations of single-residue probes at receptor interfaces and uses these preferences to score docked complexes and identify cognate ligands.

Proteome-wide target profiling of α-helix mimetics

This represents the first direct cross-comparison of different helix mimetic scaffolds, revealing significant differences in proteome-wide selectivity.

Integrating AI-Based Protein Modeling and Fragment Molecular Orbital Analysis for Structure-Based Drug Design.