Residue-based pharmacophore approaches to study protein–protein interactions

Research output: Contribution to journalReview articlepeer-review

3 Scopus citations


This review focuses on pharmacophore approaches in researching protein interfaces that bind protein ligands. Pharmacophore descriptions of binding interfaces that employ molecular dynamics simulation can account for effects of solvation and conformational flexibility. In addition, these calculations provide an approximation to entropic considerations and as such, a better approximation of the free energy of binding. Residue-based pharmacophore approaches can facilitate a variety of drug discovery tasks such as the identification of receptor–ligand partners, identifying their binding poses, designing protein interfaces for selectivity, or defining a reduced mutational combinatorial exploration for subsequent experimental engineering techniques by orders of magnitudes.

Original languageEnglish (US)
Pages (from-to)205-211
Number of pages7
JournalCurrent Opinion in Structural Biology
StatePublished - Apr 2021

ASJC Scopus subject areas

  • Structural Biology
  • Molecular Biology


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