Chiral hemicucurbit[8]uril as an anion receptor: selectivity to size, shape and charge distribution von Kaabel, Sandra, Adamson, Jasper, Topić, Filip, Kiesilä, Anniina, Kalenius, Elina, Öeren, Mario, Reimund, Mart, Prigorchenko, Elena, Lõokene, Aivar, Reich, Hans J, Rissanen, Kari, Aav, Riina

Volltext

An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials von Tse, Edwin G, Aithani, Laksh, Anderson, Mark, Cardoso-Silva, Jonathan, Cincilla, Giovanni, Conduit, Gareth J, Galushka, Mykola, Guan, Davy, Hallyburton, Irene, Irwin, Benedict W. J, Kirk, Kiaran, Lehane, Adele M, Lindblom, Julia C. R, Lui, Raymond, Matthews, Slade, McCulloch, James, Motion, Alice, Ng, Ho Leung, Öeren, Mario, Robertson, Murray N, Spadavecchio, Vito, Tatsis, Vasileios A, van Hoorn, Willem P, Wade, Alexander D, Whitehead, Thomas M, Willis, Paul, Todd, Matthew H

Volltext

3-Chlorooxindoles: Versatile Starting Materials for Asymmetric Organocatalytic Synthesis of Spirooxindoles von Noole, Artur, Ošeka, Maksim, Pehk, Tõnis, Öeren, Mario, Järving, Ivar, Elsegood, Mark R. J., Malkov, Andrei V., Lopp, Margus, Kanger, Tõnis

Volltext

Binding Between Cyclohexanohemicucurbit[n]urils and Polar Organic Guests von Ustrnul, Lukas, Burankova, Tatsiana, Oeren, Mario, Juhhimenko, Kristina, Iimarinen, Jenni, Siilak, Kristjan, Mishra, Kamini A., Aav, Riina

Volltext

Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules von Gelžinytė, Elena, Öeren, Mario, Segall, Matthew D., Csányi, Gábor

Volltext

Predicting Regioselectivity of AO, CYP, FMO, and UGT Metabolism Using Quantum Mechanical Simulations and Machine Learning von Öeren, Mario, Walton, Peter J., Suri, James, Ponting, David J., Hunt, Peter A., Segall, Matthew D.

Volltext

Asymmetric Diastereoselective Synthesis of Spirocyclopropane Derivatives of Oxindole von Ošeka, Maksim, Noole, Artur, Žari, Sergei, Öeren, Mario, Järving, Ivar, Lopp, Margus, Kanger, Tõnis

Volltext

Predicting Regioselectivity of Cytosolic Sulfotransferase Metabolism for Drugs von Öeren, Mario, Kaempf, Sylvia C., Ponting, David J., Hunt, Peter A., Segall, Matthew D.

Volltext

Mechanochemically driven covalent self-assembly of a chiral mono-biotinylated hemicucurbit[8]uril von Suut-Tuule, Elina, Jarg, Tatsiana, Tikker, Priit, Lootus, Ketren-Marlein, Martõnova, Jevgenija, Reitalu, Rauno, Ustrnul, Lukas, Ward, Jas S., Rjabovs, Vitalijs, Shubin, Kirill, Nallaparaju, Jagadeesh V., Vendelin, Marko, Preis, Sergei, Öeren, Mario, Rissanen, Kari, Kananovich, Dzmitry, Aav, Riina

Volltext

Predicting reactivity to drug metabolism: beyond P450s—modelling FMOs and UGTs von Öeren, Mario, Walton, Peter J., Hunt, Peter A., Ponting, David J., Segall, Matthew D.

Volltext

Dynamic chiral cyclohexanohemicucurbit[12]uril von Mishra, Kamini A, Adamson, Jasper, Öeren, Mario, Kaabel, Sandra, Fomitšenko, Maria, Aav, Riina

Volltext

Organocatalytic asymmetric addition of malonates to unsaturated 1,4-diketones von Zari, Sergei, Kailas, Tiiu, Kudrjashova, Marina, Oeren, Mario, Järving, Ivar, Tamm, Toomas, Lopp, Margus, Kanger, Tõnis

Volltext

Computational and ion mobility MS study of (all-S)-cyclohexylhemicucurbit[6]uril structure and complexes von Öeren, Mario, Shmatova, Elena, Tamm, Toomas, Aav, Riina

Volltext

Computational and ion mobility MS study of (all-S)-cyclohexylhemicucurbit[6]uril structure and complexesElectronic supplementary information (ESI) available: Computational and IM-M... von Öeren, Mario, Shmatova, Elena, Tamm, Toomas, Aav, Riina

Volltext

Isomers and conformers of complexes of Ti(OiPr)4 with cyclopentane-1,2-dione: NMR study and DFT calculations von Osadchuk, Irina, Pehk, Tõnis, Paju, Anne, Lopp, Margus, Öeren, Mario, Tamm, Toomas

Volltext

Chiral hemicucurbit[8]uril as an anion receptor: selectivity to size, shape and charge distributionElectronic supplementary information (ESI) available: MS, NMR, dynamic NMR and co... von Kaabel, Sandra, Adamson, Jasper, Topi, Filip, Kiesilä, Anniina, Kalenius, Elina, Öeren, Mario, Reimund, Mart, Prigorchenko, Elena, Lõokene, Aivar, Reich, Hans J, Rissanen, Kari, Aav, Riina

Volltext

Chiral hemicucurbit[8]uril as an anion receptor: selectivity to size, shape and charge distribution† †Electronic supplementary information (ESI) available: MS, NMR, dynamic NMR and... von Kaabel, Sandra, Adamson, Jasper, Topić, Filip, Kiesilä, Anniina, Kalenius, Elina, Öeren, Mario, Reimund, Mart, Prigorchenko, Elena, Lõokene, Aivar, Reich, Hans J., Rissanen, Kari, Aav, Riina

Volltext

From quantum mechanics to metabolism pathways von Oeren, Mario, Walton, Peter, Kaempf, Sylvia, Suri, James, Ponting, David, Hunt, Peter, Mansley, Tamsin, Segall, Matthew

Volltext

Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules von Gelžinytė, Elena, Öeren, Mario, Segall, Matthew D, Csányi, Gábor

Volltext bestellen

Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules von Gelžinytė, Elena, Öeren, Mario, Segall, Matthew D, Csányi, Gábor

Volltext bestellen