Abstract
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 language | English |
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Publication status | Published - 3 Jun 2019 |
Keywords
- dopamine d3 receptor
- FAAH
- Molecular Dynamics
- Cluster analysis
- Multi-target directed ligands
- Polypharmacology