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

03 June 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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.


dopamine d3 receptor
Molecular Dynamics
Cluster analysis
Multi-target directed ligands


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