Through the “Gatekeeper Door”: Exploiting the Active Kinase Conformation von Zuccotto, Fabio, Ardini, Elena, Casale, Elena, Angiolini, Mauro

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Ligand binding: evaluating the contribution of the water molecules network using the Fragment Molecular Orbital method von Lukac, Iva, Wyatt, Paul G., Gilbert, Ian H., Zuccotto, Fabio

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Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis von Baragan˜a, Beatriz, Forte, Barbara, Choi, Ryan, Hewitt, Stephen Nakazawa, Bueren-Calabuig, Juan A., Pisco, Joa˜o Pedro, Peet, Caroline, Dranow, David M., Robinson, David A., Jansen, Chimed, Norcross, Neil R., Vinayak, Sumiti, Anderson, Mark, Brooks, Carrie F., Cooper, Caitlin A., Damerow, Sebastian, Delves, Michael, Dowers, Karen, Duffy, James, Edwards, Thomas E., Hallyburton, Irene, Horst, Benjamin G., Hulverson, Matthew A., Ferguson, Liam, Jiménez-Díaz, María Belén, Jumani, Rajiv S., Lorimer, Donald D., Love, Melissa S., Maher, Steven, Matthews, Holly, McNamara, Case W., Miller, Peter, O’Neill, Sandra, Ojo, Kayode K., Osuna-Cabello, Maria, Pinto, Erika, Post, John, Riley, Jennifer, Rottmann, Matthias, Sanz, Laura M., Scullion, Paul, Sharma, Arvind, Shepherd, Sharon M., Shishikura, Yoko, Simeons, Frederick R. C., Stebbins, Erin E., Stojanovski, Laste, Straschil, Ursula, Tamaki, Fabio K., Tamjar, Jevgenia, Torrie, Leah S., Vantaux, Amélie, Witkowski, Benoît, Wittlin, Sergio, Yogavel, Manickam, Zuccotto, Fabio, Angulo-Barturen, Iñigo, Sinden, Robert, Baum, Jake, Gamo, Francisco-Javier, Mäser, Pascal, Kyle, Dennis E., Winzeler, Elizabeth A., Myler, Peter J., Wyatt, Paul G., Floyd, David, Matthews, David, Sharma, Amit, Striepen, Boris, Huston, Christopher D., Gray, David W., Fairlamb, Alan H., Pisliakov, Andrei V., Walpole, Chris, Read, Kevin D., Van Voorhis, Wesley C., Gilbert, Ian H.

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Discovery of 2‑[1-(4,4-Difluorocyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro‑1H‑isoindole-4-carboxamide (NMS-P118): A Potent, Orally Available, and Highly Selective PARP‑1... von Papeo, Gianluca, Posteri, Helena, Borghi, Daniela, Busel, Alina A., Caprera, Francesco, Casale, Elena, Ciomei, Marina, Cirla, Alessandra, Corti, Emiliana, D’Anello, Matteo, Fasolini, Marina, Forte, Barbara, Galvani, Arturo, Isacchi, Antonella, Khvat, Alexander, Krasavin, Mikhail Y., Lupi, Rosita, Orsini, Paolo, Perego, Rita, Pesenti, Enrico, Pezzetta, Daniele, Rainoldi, Sonia, Riccardi-Sirtori, Federico, Scolaro, Alessandra, Sola, Francesco, Zuccotto, Fabio, Felder, Eduard R., Donati, Daniele, Montagnoli, Alessia

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Instability of aquaglyceroporin (AQP) 2 contributes to drug resistance in Trypanosoma brucei von Quintana, Juan F, Bueren-Calabuig, Juan, Zuccotto, Fabio, de Koning, Harry P, Horn, David, Field, Mark C

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Lysyl-tRNA synthetase, a target for urgently needed M. tuberculosis drugs von Green, Simon R., Davis, Susan H., Damerow, Sebastian, Engelhart, Curtis A., Mathieson, Michael, Baragaña, Beatriz, Robinson, David A., Tamjar, Jevgenia, Dawson, Alice, Tamaki, Fabio K., Buchanan, Kirsteen I., Post, John, Dowers, Karen, Shepherd, Sharon M., Jansen, Chimed, Zuccotto, Fabio, Gilbert, Ian H., Epemolu, Ola, Riley, Jennifer, Stojanovski, Laste, Osuna-Cabello, Maria, Pérez-Herrán, Esther, Rebollo, María José, Guijarro López, Laura, Casado Castro, Patricia, Camino, Isabel, Kim, Heather C., Bean, James M., Nahiyaan, Navid, Rhee, Kyu Y., Wang, Qinglan, Tan, Vee Y., Boshoff, Helena I. M., Converse, Paul J., Li, Si-Yang, Chang, Yong S., Fotouhi, Nader, Upton, Anna M., Nuermberger, Eric L., Schnappinger, Dirk, Read, Kevin D., Encinas, Lourdes, Bates, Robert H., Wyatt, Paul G., Cleghorn, Laura A. T.

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Identification of inhibitors of an unconventional Trypanosoma brucei kinetochore kinase von Torrie, Leah S, Zuccotto, Fabio, Robinson, David A, Gray, David W, Gilbert, Ian H, De Rycker, Manu

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Abstract 4206: EUD-GK-001 is a novel kinase inhibitor with in vitro anti-lymphoma activity von Scalise, Lorenzo, Tarantelli, Chiara, Zuccotto, Fabio, Spriano, Filippo, Mascia, Michele, Cascione, Luciano, Gaudio, Eugenio, Angiolini, Mauro, Bertoni, Francesco

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SophosQM: Accurate Binding Affinity Prediction in Compound Optimization von Guareschi, Riccardo, Lukac, Iva, Gilbert, Ian H., Zuccotto, Fabio

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Pharmacophore Features Distributions in Different Classes of Compounds von Zuccotto, Fabio

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Exhaustive sampling of the fragment space associated to a molecule leading to the generation of conserved fragments von Heikamp, Kathrin, Zuccotto, Fabio, Kiczun, Michael, Ray, Peter, Gilbert, Ian H.

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Clinical and veterinary trypanocidal benzoxaboroles target CPSF3 von Wall, Richard J., Rico, Eva, Lukac, Iva, Zuccotto, Fabio, Elg, Sara, Gilbert, Ian H., Freund, Yvonne, Alley, M. R. K., Field, Mark C., Wyllie, Susan, Horn, David

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Accurate prediction of dynamic protein–ligand binding using P‐score ranking von Ibrahim, Peter E. G. F., Zuccotto, Fabio, Zachariae, Ulrich, Gilbert, Ian, Bodkin, Mike

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

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A novel multiple-stage antimalarial agent that inhibits protein synthesis von Baragaña, Beatriz, Hallyburton, Irene, Lee, Marcus C. S., Norcross, Neil R., Grimaldi, Raffaella, Otto, Thomas D., Proto, William R., Blagborough, Andrew M., Meister, Stephan, Wirjanata, Grennady, Ruecker, Andrea, Upton, Leanna M., Abraham, Tara S., Almeida, Mariana J., Pradhan, Anupam, Porzelle, Achim, Martínez, María Santos, Bolscher, Judith M., Woodland, Andrew, Luksch, Torsten, Norval, Suzanne, Zuccotto, Fabio, Thomas, John, Simeons, Frederick, Stojanovski, Laste, Osuna-Cabello, Maria, Brock, Paddy M., Churcher, Tom S., Sala, Katarzyna A., Zakutansky, Sara E., Jiménez-Díaz, María Belén, Sanz, Laura Maria, Riley, Jennifer, Basak, Rajshekhar, Campbell, Michael, Avery, Vicky M., Sauerwein, Robert W., Dechering, Koen J., Noviyanti, Rintis, Campo, Brice, Frearson, Julie A., Angulo-Barturen, Iñigo, Ferrer-Bazaga, Santiago, Gamo, Francisco Javier, Wyatt, Paul G., Leroy, Didier, Siegl, Peter, Delves, Michael J., Kyle, Dennis E., Wittlin, Sergio, Marfurt, Jutta, Price, Ric N., Sinden, Robert E., Winzeler, Elizabeth A., Charman, Susan A., Bebrevska, Lidiya, Gray, David W., Campbell, Simon, Fairlamb, Alan H., Willis, Paul A., Rayner, Julian C., Fidock, David A., Read, Kevin D., Gilbert, Ian H.

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Cyclin-dependent kinase 12 is a drug target for visceral leishmaniasis von Wyllie, Susan, Thomas, Michael, Patterson, Stephen, Crouch, Sabrinia, De Rycker, Manu, Lowe, Rhiannon, Gresham, Stephanie, Urbaniak, Michael D., Otto, Thomas D., Stojanovski, Laste, Simeons, Frederick R. C., Manthri, Sujatha, MacLean, Lorna M., Zuccotto, Fabio, Homeyer, Nadine, Pflaumer, Hannah, Boesche, Markus, Sastry, Lalitha, Connolly, Paul, Albrecht, Sebastian, Berriman, Matt, Drewes, Gerard, Gray, David W., Ghidelli-Disse, Sonja, Dixon, Susan, Fiandor, Jose M., Wyatt, Paul G., Ferguson, Michael A. J., Fairlamb, Alan H., Miles, Timothy J., Read, Kevin D., Gilbert, Ian H.

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Preclinical candidate for the treatment of visceral leishmaniasis that acts through proteasome inhibition von Wyllie, Susan, Brand, Stephen, Thomas, Michael, De Rycker, Manu, Chung, Chun-wa, Pena, Imanol, Bingham, Ryan P., Bueren-Calabuig, Juan A., Cantizani, Juan, Cebrian, David, Craggs, Peter D., Ferguson, Liam, Goswami, Panchali, Hobrath, Judith, Howe, Jonathan, Jeacock, Laura, Ko, Eun-Jung, Korczynska, Justyna, MacLean, Lorna, Manthri, Sujatha, Martinez, Maria S., Mata-Cantero, Lydia, Moniz, Sonia, Nühs, Andrea, Osuna-Cabello, Maria, Pinto, Erika, Riley, Jennifer, Robinson, Sharon, Rowland, Paul, Simeons, Frederick R. C., Shishikura, Yoko, Spinks, Daniel, Stojanovski, Laste, Thomas, John, Thompson, Stephen, Gaza, Elisabet Viayna, Wall, Richard J., Zuccotto, Fabio, Horn, David, Ferguson, Michael A. J., Fairlamb, Alan H., Fiandor, Jose M., Martin, Julio, Gray, David W., Miles, Timothy J., Gilbert, Ian H., Read, Kevin D., Marco, Maria, Wyatt, Paul G.

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

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Identification of a Proteasome-Targeting Arylsulfonamide with Potential for the Treatment of Chagas' Disease von Lima, Marta L, Tulloch, Lindsay B, Corpas-Lopez, Victoriano, Carvalho, Sandra, Wall, Richard J, Milne, Rachel, Rico, Eva, Patterson, Stephen, Gilbert, Ian H, Moniz, Sonia, MacLean, Lorna, Torrie, Leah S, Morgillo, Carmine, Horn, David, Zuccotto, Fabio, Wyllie, Susan

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

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