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Predicting drug metabolism: experiment and/or computation?
Kirchmair J, Göller AH, Lang D, Kunze J, Testa B, Wilson ID, Glen RC, Schneider G. Kirchmair J, et al. Among authors: goller ah. Nat Rev Drug Discov. 2015 Jun;14(6):387-404. doi: 10.1038/nrd4581. Epub 2015 Apr 24. Nat Rev Drug Discov. 2015. PMID: 25907346 Free article. Review.
Prediction of Oral Bioavailability in Rats: Transferring Insights from in Vitro Correlations to (Deep) Machine Learning Models Using in Silico Model Outputs and Chemical Structure Parameters.
Schneckener S, Grimbs S, Hey J, Menz S, Osmers M, Schaper S, Hillisch A, Göller AH. Schneckener S, et al. Among authors: goller ah. J Chem Inf Model. 2019 Nov 25;59(11):4893-4905. doi: 10.1021/acs.jcim.9b00460. Epub 2019 Nov 12. J Chem Inf Model. 2019. PMID: 31714067
Structure-Permeability Relationship of Semipeptidic Macrocycles-Understanding and Optimizing Passive Permeability and Efflux Ratio.
Le Roux A, Blaise É, Boudreault PL, Comeau C, Doucet A, Giarrusso M, Collin MP, Neubauer T, Kölling F, Göller AH, Seep L, Tshitenge DT, Wittwer M, Kullmann M, Hillisch A, Mittendorf J, Marsault E. Le Roux A, et al. Among authors: goller ah. J Med Chem. 2020 Jul 9;63(13):6774-6783. doi: 10.1021/acs.jmedchem.0c00013. Epub 2020 May 26. J Med Chem. 2020. PMID: 32453569
The art of atom descriptor design.
Göller AH. Göller AH. Drug Discov Today Technol. 2019 Dec;32-33:37-43. doi: 10.1016/j.ddtec.2020.06.004. Epub 2020 Jul 3. Drug Discov Today Technol. 2019. PMID: 33386093 Free article. Review.
44 results