Öeren M - Search Results

1

An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials.

Tse EG, Aithani L, Anderson M, Cardoso-Silva J, Cincilla G, Conduit GJ, Galushka M, Guan D, Hallyburton I, Irwin BWJ, Kirk K, Lehane AM, Lindblom JCR, Lui R, Matthews S, McCulloch J, Motion A, Ng HL, Öeren M, Robertson MN, Spadavecchio V, Tatsis VA, van Hoorn WP, Wade AD, Whitehead TM, Willis P, Todd MH. Tse EG, et al. Among authors: oeren m. J Med Chem. 2021 Nov 25;64(22):16450-16463. doi: 10.1021/acs.jmedchem.1c00313. Epub 2021 Nov 8. J Med Chem. 2021. PMID: 34748707 Free article.

2

Predicting Regioselectivity of AO, CYP, FMO, and UGT Metabolism Using Quantum Mechanical Simulations and Machine Learning.

Öeren M, Walton PJ, Suri J, Ponting DJ, Hunt PA, Segall MD. Öeren M, et al. J Med Chem. 2022 Oct 27;65(20):14066-14081. doi: 10.1021/acs.jmedchem.2c01303. Epub 2022 Oct 14. J Med Chem. 2022. PMID: 36239985

3

Binding Between Cyclohexanohemicucurbit[n]urils and Polar Organic Guests.

Ustrnul L, Burankova T, Öeren M, Juhhimenko K, Ilmarinen J, Siilak K, Mishra KA, Aav R. Ustrnul L, et al. Among authors: oeren m. Front Chem. 2021 Jun 28;9:701028. doi: 10.3389/fchem.2021.701028. eCollection 2021. Front Chem. 2021. PMID: 34262895 Free PMC article.

4

Predicting reactivity to drug metabolism: beyond P450s-modelling FMOs and UGTs.

Öeren M, Walton PJ, Hunt PA, Ponting DJ, Segall MD. Öeren M, et al. J Comput Aided Mol Des. 2021 Apr;35(4):541-555. doi: 10.1007/s10822-020-00321-1. Epub 2020 Jun 12. J Comput Aided Mol Des. 2021. PMID: 32533369

5

Computational and ion mobility MS study of (all-S)-cyclohexylhemicucurbit[6]uril structure and complexes.

Öeren M, Shmatova E, Tamm T, Aav R. Öeren M, et al. Phys Chem Chem Phys. 2014 Sep 28;16(36):19198-205. doi: 10.1039/c4cp02202e. Phys Chem Chem Phys. 2014. PMID: 25046516

6

Template-controlled synthesis of chiral cyclohexylhemicucurbit[8]uril.

Prigorchenko E, Öeren M, Kaabel S, Fomitšenko M, Reile I, Järving I, Tamm T, Topić F, Rissanen K, Aav R. Prigorchenko E, et al. Among authors: oeren m. Chem Commun (Camb). 2015 Jul 11;51(54):10921-4. doi: 10.1039/c5cc04101e. Chem Commun (Camb). 2015. PMID: 26060852

7

Chiral hemicucurbit[8]uril as an anion receptor: selectivity to size, shape and charge distribution.

Kaabel S, Adamson J, Topić F, Kiesilä A, Kalenius E, Öeren M, Reimund M, Prigorchenko E, Lõokene A, Reich HJ, Rissanen K, Aav R. Kaabel S, et al. Among authors: oeren m. Chem Sci. 2017 Mar 1;8(3):2184-2190. doi: 10.1039/c6sc05058a. Epub 2016 Nov 30. Chem Sci. 2017. PMID: 28694954 Free PMC article.

8

Dynamic chiral cyclohexanohemicucurbit[12]uril.

Mishra KA, Adamson J, Öeren M, Kaabel S, Fomitšenko M, Aav R. Mishra KA, et al. Among authors: oeren m. Chem Commun (Camb). 2020 Nov 24;56(93):14645-14648. doi: 10.1039/d0cc06817a. Chem Commun (Camb). 2020. PMID: 33155596

9

Organocatalytic asymmetric addition of malonates to unsaturated 1,4-diketones.

Zari S, Kailas T, Kudrjashova M, Oeren M, Järving I, Tamm T, Lopp M, Kanger T. Zari S, et al. Among authors: oeren m. Beilstein J Org Chem. 2012;8:1452-7. doi: 10.3762/bjoc.8.165. Epub 2012 Sep 4. Beilstein J Org Chem. 2012. PMID: 23019480 Free PMC article.

10

Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules.

Gelžinytė E, Öeren M, Segall MD, Csányi G. Gelžinytė E, et al. Among authors: oeren m. J Chem Theory Comput. 2024 Jan 9;20(1):164-177. doi: 10.1021/acs.jctc.3c00710. Epub 2023 Dec 18. J Chem Theory Comput. 2024. PMID: 38108269 Free PMC article.

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