000061306 001__ 61306 000061306 005__ 20190709135532.0 000061306 0247_ $$2doi$$a10.1080/17460441.2017.1297418 000061306 0248_ $$2sideral$$a98462 000061306 037__ $$aART-2017-98462 000061306 041__ $$aeng 000061306 100__ $$aClaveria-Gimeno, R. 000061306 245__ $$aA look at ligand binding thermodynamics in drug discovery 000061306 260__ $$c2017 000061306 5060_ $$aAccess copy available to the general public$$fUnrestricted 000061306 5203_ $$aIntroduction: Drug discovery is a challenging endeavor requiring the interplay of many different research areas. Gathering information on ligand binding thermodynamics may help considerably in reducing the risk within a high uncertainty scenario, allowing early rejection of flawed compounds and pushing forward optimal candidates. In particular, the free energy, the enthalpy, and the entropy of binding provide fundamental information on the intermolecular forces driving such interaction. Areas covered: The authors review the current status and recent developments in the application of ligand binding thermodynamics in drug discovery. The thermodynamic binding profile (Gibbs energy, enthalpy, and entropy of binding) can be used for lead selection and optimization (binding enthalpy, selectivity, and adaptability). Expert opinion: Binding thermodynamics provides fundamental information on the forces driving the formation of the drug-target complex. It has been widely accepted that binding thermodynamics may be used as a decision criterion along the ligand optimization process in drug discovery and development. In particular, the binding enthalpy may be used as a guide when selecting and optimizing compounds over a set of potential candidates. However, this has been recently called into question by arguing certain difficulties and in the light of certain experimental examples. 000061306 540__ $$9info:eu-repo/semantics/openAccess$$aAll rights reserved$$uhttp://www.europeana.eu/rights/rr-f/ 000061306 590__ $$a4.692$$b2017 000061306 591__ $$aPHARMACOLOGY & PHARMACY$$b23 / 261 = 0.088$$c2017$$dQ1$$eT1 000061306 592__ $$a1.309$$b2017 000061306 593__ $$aDrug Discovery$$c2017$$dQ1 000061306 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/acceptedVersion 000061306 700__ $$0(orcid)0000-0002-1232-6310$$aVega, S. 000061306 700__ $$0(orcid)0000-0001-5664-1729$$aAbian, O.$$uUniversidad de Zaragoza 000061306 700__ $$0(orcid)0000-0001-5702-4538$$aVelazquez-Campoy, A.$$uUniversidad de Zaragoza 000061306 7102_ $$11002$$2060$$aUniversidad de Zaragoza$$bDpto. Bioq.Biolog.Mol. Celular$$cÁrea Bioquímica y Biolog.Mole. 000061306 773__ $$g12, 4 (2017), 363-377$$pEXPERT OPINION ON DRUG DISCOVERY$$tEXPERT OPINION ON DRUG DISCOVERY$$x1746-0441 000061306 8564_ $$s882343$$uhttps://zaguan.unizar.es/record/61306/files/texto_completo.pdf$$yPostprint 000061306 8564_ $$s50056$$uhttps://zaguan.unizar.es/record/61306/files/texto_completo.jpg?subformat=icon$$xicon$$yPostprint 000061306 909CO $$ooai:zaguan.unizar.es:61306$$particulos$$pdriver 000061306 951__ $$a2019-07-09-12:02:46 000061306 980__ $$aARTICLE