Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects
Schindler, Christina E. M, Baumann, Hannah, Blum, Andreas, Böse, Dietrich, Buchstaller, Hans-Peter, Burgdorf, Lars, Cappel, Daniel, Chekler, Eugene, Czodrowski, Paul, Dorsch, Dieter, Eguida, Merveille K. I, Follows, Bruce, Fuchß, Thomas, Grädler, Ulrich, Gunera, Jakub, Johnson, Theresa, Jorand Lebrun, Catherine, Karra, Srinivasa, Klein, Markus, Knehans, Tim, Koetzner, Lisa, Krier, Mireille, Leiendecker, Matthias, Leuthner, Birgitta, Li, Liwei, Mochalkin, Igor, Musil, Djordje, Neagu, Constantin, Rippmann, Friedrich, Schiemann, Kai, Schulz, Robert, Steinbrecher, Thomas, Tanzer, Eva-Maria, Unzue Lopez, Andrea, Viacava Follis, Ariele, Wegener, Ansgar, Kuhn, Daniel
Published in Journal of chemical information and modeling (23.11.2020)
Published in Journal of chemical information and modeling (23.11.2020)
Get full text
Journal Article
Chemical Space Expansion of Bromodomain Ligands Guided by in Silico Virtual Couplings (AutoCouple)
Batiste, Laurent, Unzue, Andrea, Dolbois, Aymeric, Hassler, Fabrice, Wang, Xuan, Deerain, Nicholas, Zhu, Jian, Spiliotopoulos, Dimitrios, Nevado, Cristina, Caflisch, Amedeo
Published in ACS central science (28.02.2018)
Published in ACS central science (28.02.2018)
Get full text
Journal Article
Back in Person: Frontiers in Medicinal Chemistry 2023
Gehringer, Matthias, Pape, Felix, Méndez, María, Barbie, Philipp, Unzue Lopez, Andrea, Lefranc, Julien, Klingler, Franca-Maria, Hessler, Gerhard, Langer, Thierry, Diamanti, Eleonora, Schiedel, Matthias
Published in ChemMedChem (04.10.2023)
Published in ChemMedChem (04.10.2023)
Get full text
Journal Article
Discovery of CREBBP Bromodomain Inhibitors by High-Throughput Docking and Hit Optimization Guided by Molecular Dynamics
Xu, Min, Unzue, Andrea, Dong, Jing, Spiliotopoulos, Dimitrios, Nevado, Cristina, Caflisch, Amedeo
Published in Journal of medicinal chemistry (25.02.2016)
Published in Journal of medicinal chemistry (25.02.2016)
Get full text
Journal Article
Fragment-Based Design of Selective Nanomolar Ligands of the CREBBP Bromodomain
Unzue, Andrea, Xu, Min, Dong, Jing, Wiedmer, Lars, Spiliotopoulos, Dimitrios, Caflisch, Amedeo, Nevado, Cristina
Published in Journal of medicinal chemistry (25.02.2016)
Published in Journal of medicinal chemistry (25.02.2016)
Get full text
Journal Article
Reevaluation of bromodomain ligands targeting BAZ2A
Cazzanelli, Giulia, Vedove, Andrea Dalle, Parolin, Eleonora, D'Agostino, Vito Giuseppe, Unzue, Andrea, Nevado, Cristina, Caflisch, Amedeo, Lolli, Graziano
Published in Protein science (01.09.2023)
Published in Protein science (01.09.2023)
Get full text
Journal Article
The “Gatekeeper” Residue Influences the Mode of Binding of Acetyl Indoles to Bromodomains
Unzue, Andrea, Zhao, Hongtao, Lolli, Graziano, Dong, Jing, Zhu, Jian, Zechner, Melanie, Dolbois, Aymeric, Caflisch, Amedeo, Nevado, Cristina
Published in Journal of medicinal chemistry (14.04.2016)
Published in Journal of medicinal chemistry (14.04.2016)
Get full text
Journal Article
Pyrrolo[3,2-b]quinoxaline Derivatives as Types I-1/2 and II Eph Tyrosine Kinase Inhibitors: Structure-Based Design, Synthesis, and in Vivo Validation
Unzue, Andrea, Dong, Jing, Lafleur, Karine, Zhao, Hongtao, Frugier, Emilie, Caflisch, Amedeo, Nevado, Cristina
Published in Journal of medicinal chemistry (14.08.2014)
Published in Journal of medicinal chemistry (14.08.2014)
Get full text
Journal Article
Pyrrolo[3,2‑b]quinoxaline Derivatives as Types I1/2 and II Eph Tyrosine Kinase Inhibitors: Structure-Based Design, Synthesis, and in Vivo Validation
Unzue, Andrea, Dong, Jing, Lafleur, Karine, Zhao, Hongtao, Frugier, Emilie, Caflisch, Amedeo, Nevado, Cristina
Published in Journal of medicinal chemistry (14.08.2014)
Published in Journal of medicinal chemistry (14.08.2014)
Get full text
Journal Article
Three stories on Eph kinase inhibitors: From in silico discovery to in vivo validation
Unzue, Andrea, Lafleur, Karine, Zhao, Hongtao, Zhou, Ting, Dong, Jing, Kolb, Peter, Liebl, Johanna, Zahler, Stefan, Caflisch, Amedeo, Nevado, Cristina
Published in European journal of medicinal chemistry (13.04.2016)
Published in European journal of medicinal chemistry (13.04.2016)
Get full text
Journal Article
Discovery of quinazoline HPK1 inhibitors with high cellular potency
Toure, Momar, Johnson, Theresa, Li, Bin, Schmidt, Ralf, Ma, Hong, Neagu, Constantin, Lopez, Andrea Unzue, Wang, Yanping, Guler, Satenig, Xiao, YuFang, Henkes, Renate, Ho, Kevin, Zhang, Susan, Chu, Chia Lin, Gundra, Uma Mahesh, Porichis, Filippos, Li, Long, Maurer, Christine Katharina, Fang, Zhizhou, Musil, Djordje, DiPoto, Maria, Friis, Emily, Jones, Reinaldo, Jones, Christopher, Cummings, James, Chekler, Eugene, Tanzer, Eva Maria, Huck, Bayard, Sherer, Brian
Published in Bioorganic & medicinal chemistry (07.09.2023)
Published in Bioorganic & medicinal chemistry (07.09.2023)
Get full text
Journal Article
Abstract B182: The novel tyrosine kinase inhibitors UJ26 and UJ30 are active in solid tumor and hematologic cancer cell lines
Tarantelli, Chiara, Gaudio, Eugenio, Unzue, Andrea, Sledz, Pawel, Ekeh, Hillarie, Bernasconi, Elena, Spriano, Filippo, Nevado, Cristina, Caflisch, Amedeo, Bertoni, Francesco
Published in Molecular cancer therapeutics (01.01.2018)
Published in Molecular cancer therapeutics (01.01.2018)
Get full text
Journal Article
Structural Analysis of Small‐Molecule Binding to the BAZ2A and BAZ2B Bromodomains
Dalle Vedove, Andrea, Spiliotopoulos, Dimitrios, D'Agostino, Vito G., Marchand, Jean‐Rémy, Unzue, Andrea, Nevado, Cristina, Lolli, Graziano, Caflisch, Amedeo
Published in ChemMedChem (18.07.2018)
Published in ChemMedChem (18.07.2018)
Get full text
Journal Article
Combined modification of a TiO2 photocatalyst with two different carbon forms
Ansón-Casaos, Alejandro, Tacchini, Ignacio, Unzue, Andrea, Martínez, M. Teresa
Published in Applied surface science (01.04.2013)
Published in Applied surface science (01.04.2013)
Get full text
Journal Article
Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules
Zhu, Jian, Dong, Jing, Batiste, Laurent, Unzue, Andrea, Dolbois, Aymeric, Pascanu, Vlad, Śledź, Paweł, Nevado, Cristina, Caflisch, Amedeo
Published in ACS medicinal chemistry letters (13.09.2018)
Published in ACS medicinal chemistry letters (13.09.2018)
Get full text
Journal Article
Understanding the mechanism of action of pyrrolo[3,2-]quinoxaline-derivatives as kinase inhibitors
Unzue, Andrea, Jessen-Trefzer, Claudia, Spiliotopoulos, Dimitrios, Gaudio, Eugenio, Tarantelli, Chiara, Dong, Jing, Zhao, Hongtao, Pachmayr, Johanna, Zahler, Stefan, Bernasconi, Elena, Sartori, Giulio, Cascione, Luciano, Bertoni, Francesco, led, Pawe, Caflisch, Amedeo, Nevado, Cristina
Published in MedChemComm (01.06.2020)
Published in MedChemComm (01.06.2020)
Get full text
Journal Article
Understanding the mechanism of action of pyrrolo[3,2-b]quinoxaline-derivatives as kinase inhibitors† †Electronic supplementary information (ESI) available: General procedures for the synthesis, characterization and biological evaluation of all reported compounds can be found in the ESI. See DOI: 10.1039/d0md00049c
Unzue, Andrea, Jessen-Trefzer, Claudia, Spiliotopoulos, Dimitrios, Gaudio, Eugenio, Tarantelli, Chiara, Dong, Jing, Zhao, Hongtao, Pachmayr, Johanna, Zahler, Stefan, Bernasconi, Elena, Sartori, Giulio, Cascione, Luciano, Bertoni, Francesco, Śledź, Paweł, Caflisch, Amedeo, Nevado, Cristina
Published in RSC medicinal chemistry (19.05.2020)
Published in RSC medicinal chemistry (19.05.2020)
Get full text
Journal Article
We are MedChem: The Frontiers in Medicinal Chemistry 2024
Schiedel, Matthias, Barbie, Philipp, Pape, Felix, Pinto, Marta, Unzue Lopez, Andrea, Méndez, María, Hessler, Gerhard, Merk, Daniel, Gehringer, Matthias, Lamers, Christina
Published in ChemMedChem (23.09.2024)
Published in ChemMedChem (23.09.2024)
Get full text
Journal Article
ChemInform Abstract: Three Stories on Eph Kinase Inhibitors: From in silico Discovery to in vivo Validation
Unzue, Andrea, Lafleur, Karine, Zhao, Hongtao, Zhou, Ting, Dong, Jing, Kolb, Peter, Liebl, Johanna, Zahler, Stefan, Caflisch, Amedeo, Nevado, Cristina
Published in ChemInform (01.03.2016)
Published in ChemInform (01.03.2016)
Get full text
Journal Article
TRICYCLIC HETEROCYCLES
SCHLESIGER, Sarah, KOETZNER, Lisa, UNZUE LOPEZ, Andrea, HEINRICH, Timo, PETERSSON, Carl, GUNERA, Jakub, CARSWELL, Emma
Year of Publication 04.09.2024
Get full text
Year of Publication 04.09.2024
Patent