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Thermodynamic Characterization of New Positive Allosteric Modulators Binding to the Glutamate Receptor A2 Ligand-Binding Domain: Combining Experimental and Computational Methods Unravels Differences in Driving Forces (2014)

Nørholm, Ann-Beth ; Francotte, Pierre ; Goffin, Eric ; [et al.]

American Chemical Society

In: Journal of Chemical Information and Modeling. 2014; 54(12): 3404-3416. Published 2014 Dec 09. doi: 10.1021/ci500559b.

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Publication Date: 2014-12-09

Print ISSN: 1549-9596

Electronic ISSN: 1549-960X

Topics: Chemistry and Pharmacology

Published by American Chemical Society

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RS-Predictor Models Augmented with SMARTCyp Reactivities: Robust Metabolic Regioselectivity Predictions for Nine CYP Isozymes (2012)

Zaretzki, Jed ; Rydberg, Patrik ; Bergeron, Charles ; [et al.]

American Chemical Society

In: Journal of Chemical Information and Modeling. 2012; 52(6): 1637-1659. Published 2012 May 29. doi: 10.1021/ci300009z.

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Publication Date: 2012-05-29

Print ISSN: 1549-9596

Electronic ISSN: 1549-960X

Topics: Chemistry and Pharmacology

Published by American Chemical Society

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A Robust Force Field Based Method for Calculating Conformational Energies of Charged Drug-Like Molecules (2012)

Poehlsgaard, Jacob ; Harpsøe, Kasper ; Jørgensen, Flemming Steen ; [et al.]

American Chemical Society

In: Journal of Chemical Information and Modeling. 2012; 52(2): 409-419. Published 2012 Jan 20. doi: 10.1021/ci200345f.

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Publication Date: 2012-01-20

Print ISSN: 1549-9596

Electronic ISSN: 1549-960X

Topics: Chemistry and Pharmacology

Published by American Chemical Society

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