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Is there a link between selectivity and binding thermodynamics profiles?

Tarcsay, Ákos and Keserű, György Miklós (2015) Is there a link between selectivity and binding thermodynamics profiles? DRUG DISCOVERY TODAY, 20 (1). pp. 86-94. ISSN 1359-6446

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Abstract

Thermodynamics of ligand binding is influenced by the interplay between enthalpy and entropy contributions of the binding event. The impact of these binding free energy components, however, is not limited to the primary target only. Here, we investigate the relationship between binding thermodynamics and selectivity profiles by combining publicly available data from broad off-target assay profiling and the corresponding thermodynamics measurements. Our analysis indicates that compounds binding their primary targets with higher entropy contributions tend to hit more off-targets compared with those ligands that demonstrated enthalpy-driven binding.

Item Type: Article
Uncontrolled Keywords: SOLVATION; ENTROPY; ENTHALPY; HIGH-AFFINITY; LEAD OPTIMIZATION; MOLECULAR-INTERACTIONS; DRUG DESIGN; MEDICINAL CHEMISTRY; LIGAND-BINDING; HIV-1 PROTEASE INHIBITORS
Subjects: Q Science / természettudomány > QD Chemistry / kémia
R Medicine / orvostudomány > RS Pharmacy and materia medica / gyógyszerészet, gyógyászati eszközök
SWORD Depositor: MTMT SWORD
Depositing User: MTMT SWORD
Date Deposited: 25 Aug 2015 09:54
Last Modified: 25 Aug 2015 09:54
URI: http://real.mtak.hu/id/eprint/25966

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