SophosQM: Accurate Binding Affinity Prediction in Compound Optimization

por Guareschi, Riccardo, Lukac, Iva, Gilbert, Ian H., Zuccotto, Fabio
Publicado 2023

Ligand binding: evaluating the contribution of the water molecules network using the Fragment Molecular Orbital method

por Lukac, Iva, Wyatt, Paul G., Gilbert, Ian H., Zuccotto, Fabio
Publicado 2021

Resistant Hypertension and Chronotherapy

por Prkacin, Ingrid, Balenovic, Diana, Djermanovic-Dobrota, Vesna, Lukac, Iva, Drazic, Petra, Pranjic, Iva-Klara
Publicado 2015

Predicting protein–ligand binding affinity and correcting crystal structures with quantum mechanical calculations: lactate dehydrogenase A

por Lukac, Iva, Abdelhakim, Hend, Ward, Richard A., St-Gallay, Stephen A., Madden, Judith C., Leach, Andrew G.
Publicado 2019

Structural Basis of Protein Oxidation Resistance: A Lysozyme Study

por Girod, Marion, Enjalbert, Quentin, Brunet, Claire, Antoine, Rodolphe, Lemoine, Jérôme, Lukac, Iva, Radman, Miroslav, Krisko, Anita, Dugourd, Philippe
Publicado 2014

DNDI-6148: A Novel Benzoxaborole Preclinical Candidate for the Treatment of Visceral Leishmaniasis

por Mowbray, Charles E., Braillard, Stéphanie, Glossop, Paul A., Whitlock, Gavin A., Jacobs, Robert T., Speake, Jason, Pandi, Bharathi, Nare, Bakela, Maes, Louis, Yardley, Vanessa, Freund, Yvonne, Wall, Richard J., Carvalho, Sandra, Bello, Davide, Van den Kerkhof, Magali, Caljon, Guy, Gilbert, Ian H., Corpas-Lopez, Victoriano, Lukac, Iva, Patterson, Stephen, Zuccotto, Fabio, Wyllie, Susan
Publicado 2021

Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity

por Green, Simon R., Wilson, Caroline, Eadsforth, Thomas C., Punekar, Avinash S., Tamaki, Fabio K., Wood, Gavin, Caldwell, Nicola, Forte, Barbara, Norcross, Neil R., Kiczun, Michael, Post, John M., Lopez-Román, Eva Maria, Engelhart, Curtis A., Lukac, Iva, Zuccotto, Fabio, Epemolu, Ola, Boshoff, Helena I. M., Schnappinger, Dirk, Walpole, Chris, Gilbert, Ian H., Read, Kevin D., Wyatt, Paul G., Baragaña, Beatriz
Publicado 2023

Scaffold-Hopping Strategy on a Series of Proteasome Inhibitors Led to a Preclinical Candidate for the Treatment of Visceral Leishmaniasis

por Thomas, Michael, Brand, Stephen, De Rycker, Manu, Zuccotto, Fabio, Lukac, Iva, Dodd, Peter G., Ko, Eun-Jung, Manthri, Sujatha, McGonagle, Kate, Osuna-Cabello, Maria, Riley, Jennifer, Pont, Caterina, Simeons, Frederick, Stojanovski, Laste, Thomas, John, Thompson, Stephen, Viayna, Elisabet, Fiandor, Jose M., Martin, Julio, Wyatt, Paul G., Miles, Timothy J., Read, Kevin D., Marco, Maria, Gilbert, Ian H.
Publicado 2021