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

Research output: Other contribution

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

2019, .

Research output: Other contribution

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

Bibtex

@misc{a9b33174c51646948f997537d50d7366,
title = "Multi-Target Dopamine D3 Receptor Modulators: Actionable Knowledge for Drug Design from Molecular Dynamics and Machine Learning",
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.",
keywords = "dopamine d3 receptor, FAAH, Molecular Dynamics, Cluster analysis, Multi-target directed ligands, Polypharmacology",
author = "Mariarosaria Ferraro and Sergio Decherchi and Simone, {Alessio De} and Maurizio Recanatini and Andrea Cavalli and Giovanni Bottegoni",
year = "2019",
month = "6",
day = "3",
language = "English",
type = "Other",

}

RIS

TY - GEN

T1 - Multi-Target Dopamine D3 Receptor Modulators: Actionable Knowledge for Drug Design from Molecular Dynamics and Machine Learning

AU - Ferraro, Mariarosaria

AU - Decherchi, Sergio

AU - Simone, Alessio De

AU - Recanatini, Maurizio

AU - Cavalli, Andrea

AU - Bottegoni, Giovanni

PY - 2019/6/3

Y1 - 2019/6/3

N2 - 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.

AB - 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.

KW - dopamine d3 receptor

KW - FAAH

KW - Molecular Dynamics

KW - Cluster analysis

KW - Multi-target directed ligands

KW - Polypharmacology

M3 - Other contribution

ER -