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20190601_Ferraro_ChemRxiv.pdf (15.12 MB)

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

submitted on 01.06.2019, 11:44 and posted on 03.06.2019, 16:03 by Mariarosaria Ferraro, Sergio Decherchi, Alessio De Simone, Maurizio Recanatini, Andrea Cavalli, Giovanni Bottegoni
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.


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University of Birmingham


United Kingdom

ORCID For Submitting Author


Declaration of Conflict of Interest

No conflict of interest