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.
|Publication status||Published - 3 Jun 2019|
- dopamine d3 receptor
- Molecular Dynamics
- Cluster analysis
- Multi-target directed ligands