Multi-Target Dopamine D3 Receptor Modulators: Actionable Knowledge for Drug Design from Molecular Dynamics and Machine Learning
Mariarosaria Ferraro, Sergio Decherchi, Alessio De Simone, Maurizio Recanatini, Andrea Cavalli, Giovanni Bottegoni · ChemRxiv · 2019
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.