Template-based alignment modeling: an innovative ligand-based approach for medicinal chemists

Zhijun Wu, Spencer Knapp, Victor Hruby

Research output: Contribution to journalReview articlepeer-review

1 Scopus citations


A single protein-binding pocket often times binds to a diverse range of ligands with distinct structural features. Understanding the structural correlations of the different ligands remains a major challenge in medicinal chemistry research. We recently developed the template-based alignment modeling (TAM) method as a simple yet effective approach for understanding structure–activity relationships (SARs) for a variety of medicinal agents. In this article, we briefly review the developmental process of TAM, and then showcase some potential applications. Finally, within the conceptual framework of TAM, we discuss our view of the structural correlation issue of diverse ligands.

Original languageEnglish (US)
Pages (from-to)1160-1167
Number of pages8
JournalMedicinal Chemistry Research
Issue number7
StatePublished - Jul 1 2020


  • GPCR: G-protein-coupled receptor
  • SAR: structure–activity relationship
  • TAM: template-based alignment modeling

ASJC Scopus subject areas

  • Pharmacology, Toxicology and Pharmaceutics(all)
  • Organic Chemistry


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