Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2 (bibtex)

by Athanasiou, Christina and Vasilakaki, Sofia and Dellis, Dimitris and Cournia, Zoe

Reference:

Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2 (Athanasiou, Christina and Vasilakaki, Sofia and Dellis, Dimitris and Cournia, Zoe), In Journal of Computer-Aided Molecular Design, 2017.

Bibtex Entry:

@article{Athanasiou2017,
	author="Athanasiou, Christina
		and Vasilakaki, Sofia
		and Dellis, Dimitris
		and Cournia, Zoe",
	title="Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2",
	journal="Journal of Computer-Aided Molecular Design",
	year="2017",
	bibyear="2017",
	month="Nov",
	day="08",
	issn="1573-4951",
	doi="10.1007/s10822-017-0075-9",
	url="https://doi.org/10.1007/s10822-017-0075-9",
	call={},
	acronym={D3R},
	fulltitle={},
	pi={Zoe Cournia},
	affiliation={biomedical research foundation, academy of athens},
	researchfield={biochemistry, bioinformatics and life sciences}
}