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2017

Investigating the Structure and Reactivity of Azolyl-Based Copper(I)–NHC Complexes: The Role of the Anionic Ligand

Authors: Michael Trose, Fady Nahra, Albert Poater, David B. Cordes, Alexandra M. Z. Slawin, Luigi Cavallo, Catherine S. J. Cazin

ACS Catalysis, 2017, 7, 12, 8176-8183

DOI: 10.1021/acscatal.7b02737

Keywords: Catalysis, Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms

Tryptophan-Containing Cyclic Decapeptides with Activity against Plant Pathogenic Bacteria

Authors: Cristina Camó, Maria Torné, Emili Besalú, Cristina Rosés, Anna Cirac, Gemma Moiset, Esther Badosa, Eduard Bardají, Emilio Montesinos, Marta Planas, Lidia Feliu

Molecules, 2017, 22, 11, 1817

DOI: 10.3390/molecules22111817

Keywords: Predictive Chemistry

2016

Molecular Rearrangement of an Aza-Scorpiand Macrocycle Induced by pH: A Computational Study

Authors: Jesus De Julián-Ortiz, Begoña Verdejo, Víctor Polo, Emili Besalú, Enrique García-España

International Journal of Molecular Sciences, 2016, 17, 7, 1131

DOI: 10.3390/ijms17071131

Keywords: Predictive Chemistry

2014

A Probabilistic Analysis About the Concepts of Difficulty and Usefulness of a Molecular Ranking Classification

Authors: J. Julian-Ortiz, Emili Besalú, Lionello Pogliani

Current Computer Aided-Drug Design, 2014, 10, 2, 107-114

DOI: 10.2174/1573409910666140410101126

Keywords: Predictive Chemistry

2008

INTERNAL TEST SET (ITS) METHOD: A NEW CROSS-VALIDATION TECHNIQUE TO ASSESS THE PREDICTIVE CAPABILITY OF QSAR MODELS. APPLICATION TO A BENCHMARK SET OF STEROIDS

Authors: EMILI BESALÚ, LEONEL VERA

Journal of the Chilean Chemical Society, 2008, 53, 3

DOI: 10.4067/s0717-97072008000300005

Keywords: Predictive Chemistry

2003

Virtual generation of agents against Mycobacterium tuberculosis. A QSAR study

Authors: Emili Besalú, Robert Ponec, Jesus Vicente de Julián-Ortiz

Molecular Diversity, 2003, 6, 2, 107-120

DOI: 10.1023/b:modi.0000006839.52374.d7

Keywords: Predictive Chemistry

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