Predicting Regioselectivity of AO, CYP, FMO, and UGT Metabolism Using Quantum Mechanical Simulations and Machine Learning
Öeren, Mario, Walton, Peter J., Suri, James, Ponting, David J., Hunt, Peter A., Segall, Matthew D.
Published in Journal of medicinal chemistry (27.10.2022)
Published in Journal of medicinal chemistry (27.10.2022)
Get full text
Journal Article
Dynamic chiral cyclohexanohemicucurbit[12]uril
Mishra, Kamini A, Adamson, Jasper, Öeren, Mario, Kaabel, Sandra, Fomitšenko, Maria, Aav, Riina
Published in Chemical communications (Cambridge, England) (24.11.2020)
Published in Chemical communications (Cambridge, England) (24.11.2020)
Get full text
Journal Article
From quantum mechanics to metabolism pathways
Oeren, Mario, Walton, Peter, Kaempf, Sylvia, Suri, James, Ponting, David, Hunt, Peter, Mansley, Tamsin, Segall, Matthew
Published in Drug metabolism and pharmacokinetics (01.04.2024)
Published in Drug metabolism and pharmacokinetics (01.04.2024)
Get full text
Journal Article
Chiral hemicucurbit[8]uril as an anion receptor: selectivity to size, shape and charge distribution
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
Published in Chemical science (Cambridge) (01.03.2017)
Published in Chemical science (Cambridge) (01.03.2017)
Get full text
Journal Article
An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials
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
Published in Journal of medicinal chemistry (25.11.2021)
Published in Journal of medicinal chemistry (25.11.2021)
Get full text
Journal Article
3-Chlorooxindoles: Versatile Starting Materials for Asymmetric Organocatalytic Synthesis of Spirooxindoles
Noole, Artur, Ošeka, Maksim, Pehk, Tõnis, Öeren, Mario, Järving, Ivar, Elsegood, Mark R. J., Malkov, Andrei V., Lopp, Margus, Kanger, Tõnis
Published in Advanced synthesis & catalysis (25.03.2013)
Published in Advanced synthesis & catalysis (25.03.2013)
Get full text
Journal Article
Binding Between Cyclohexanohemicucurbit[n]urils and Polar Organic Guests
Ustrnul, Lukas, Burankova, Tatsiana, Öeren, Mario, Juhhimenko, Kristina, Ilmarinen, Jenni, Siilak, Kristjan, Mishra, Kamini A., Aav, Riina
Published in Frontiers in chemistry (28.06.2021)
Published in Frontiers in chemistry (28.06.2021)
Get full text
Journal Article
Asymmetric Diastereoselective Synthesis of Spirocyclopropane Derivatives of Oxindole
Ošeka, Maksim, Noole, Artur, Žari, Sergei, Öeren, Mario, Järving, Ivar, Lopp, Margus, Kanger, Tõnis
Published in European journal of organic chemistry (01.06.2014)
Published in European journal of organic chemistry (01.06.2014)
Get full text
Journal Article
Mechanochemically driven covalent self-assembly of a chiral mono-biotinylated hemicucurbit[8]uril
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
Published in Cell reports physical science (18.09.2024)
Published in Cell reports physical science (18.09.2024)
Get full text
Journal Article
Organocatalytic asymmetric addition of malonates to unsaturated 1,4-diketones
Zari, Sergei, Kailas, Tiiu, Kudrjashova, Marina, Oeren, Mario, Järving, Ivar, Tamm, Toomas, Lopp, Margus, Kanger, Tõnis
Published in Beilstein journal of organic chemistry (04.09.2012)
Published in Beilstein journal of organic chemistry (04.09.2012)
Get full text
Journal Article
Chiral hemicucurbit[8]uril as an anion receptor: selectivity to size, shape and charge distributionElectronic supplementary information (ESI) available: MS, NMR, dynamic NMR and computational details and a DFT-based video of complexation. CCDC 1514736-1514741, 1521388. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6sc05058a
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
Year of Publication 28.02.2017
Year of Publication 28.02.2017
Get full text
Journal Article
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 computational details and a DFT-based video of complexation. CCDC 1514736–1514741, 1521388. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6sc05058a Click here for additional data file. Click here for additional data file. Click here for additional data file
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
Published in Chemical science (Cambridge) (30.11.2016)
Published in Chemical science (Cambridge) (30.11.2016)
Get full text
Journal Article
New homologues of chiral cyclohexylhemicucurbit[n]urils
Fomitšenko, Maria, Shmatova, Elena, Öeren, Mario, Järving, Ivar, Aav, Riina
Published in Supramolecular chemistry (02.09.2014)
Published in Supramolecular chemistry (02.09.2014)
Get full text
Journal Article