Multi-Target Dopamine D3 Receptor Modulators: Actionable Knowledge for Drug Design from Molecular Dynamics and Machine Learning

Research output: Other contribution


  • Mariarosaria Ferraro
  • Sergio Decherchi
  • Alessio De Simone
  • Maurizio Recanatini
  • Andrea Cavalli

Colleges, School and Institutes


Building on our previously reported studies on the combination of molecular dynamics and machine learning (Decherchi et al., Nature Comm 2015; Decherchi et al., JCIM 2018), we applied a combination of these techniques to identify the structural determinants causing efficacy cliffs at the D3 receptor in a small series of previously reported multi-target compounds.


Original languageEnglish
Publication statusPublished - 3 Jun 2019


  • dopamine d3 receptor, FAAH, Molecular Dynamics, Cluster analysis, Multi-target directed ligands, Polypharmacology